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=11517",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11515",
"results": [
{
"id": "mp-1186572",
"created_at": "2022-09-04T14:42:06.234104Z",
"structure_string": "Pm2 Eu6\n1.0\n3.819655 -6.615836 0.000000\n3.819655 6.615836 0.000000\n0.000000 0.000000 6.175876\nPm Eu\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.169554 0.339109 0.250000 Eu\n0.660891 0.830446 0.250000 Eu\n0.169554 0.830446 0.250000 Eu\n0.830446 0.660891 0.750000 Eu\n0.339109 0.169554 0.750000 Eu\n0.830446 0.169554 0.750000 Eu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pm",
"Eu"
],
"chemical_system": "Eu-Pm",
"density": 6.393491362130671,
"density_atomic": 0.025630233016183057,
"volume": 312.1313799585341,
"volume_molar": 23.496238821541695,
"formula_full": "Pm2 Eu6",
"formula_reduced": "PmEu3",
"formula_anonymous": "AB3",
"energy": -70.52509532,
"energy_per_atom": -8.815636915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.52509532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.760658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.463000Z",
"spacegroup": 194
},
{
"id": "mp-1516450",
"created_at": "2022-09-04T14:43:07.739478Z",
"structure_string": "Eu1 Mn1 Nb1 Sn1 O6\n1.0\n0.000000 -4.043378 -4.043378\n4.043378 -0.000000 -4.043378\n4.043378 -4.043378 0.000000\nEu Mn Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Sn\n0.747550 0.252450 0.252450 O\n0.252450 0.747550 0.747550 O\n0.747550 0.252450 0.747550 O\n0.252450 0.747550 0.252450 O\n0.747550 0.747550 0.252450 O\n0.252450 0.252450 0.747550 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Mn",
"Nb",
"Sn",
"O"
],
"chemical_system": "Eu-Mn-Nb-O-Sn",
"density": 6.46225309690317,
"density_atomic": 0.07563746640292736,
"volume": 132.20961086572004,
"volume_molar": 7.961848864581915,
"formula_full": "Eu1 Mn1 Nb1 Sn1 O6",
"formula_reduced": "EuMnNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -88.15676058000001,
"energy_per_atom": -8.815676058000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.36676058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.992000Z",
"spacegroup": 216
},
{
"id": "mp-1100028",
"created_at": "2022-09-04T14:41:22.372575Z",
"structure_string": "La20 Sm12 Cr32 O80\n1.0\n0.051884 -0.017534 11.083660\n11.484338 0.007983 0.053052\n-5.757427 15.848170 -5.593469\nLa Sm Cr O\n20 12 32 80\ndirect\n0.310168 0.063085 0.617150 La\n0.310708 0.564277 0.617545 La\n0.808920 0.063603 0.618002 La\n0.810630 0.562171 0.617764 La\n0.192340 0.435489 0.382319 La\n0.186824 0.437299 0.881176 La\n0.192215 0.938209 0.381761 La\n0.691593 0.435310 0.380683 La\n0.694568 0.936681 0.381022 La\n0.058404 0.307144 0.119805 La\n0.061218 0.303073 0.617806 La\n0.059422 0.807416 0.619058 La\n0.559635 0.306010 0.620610 La\n0.441893 0.195310 0.380252 La\n0.441927 0.195425 0.882300 La\n0.443321 0.693758 0.381362 La\n0.440298 0.692906 0.881144 La\n0.941478 0.195590 0.380559 La\n0.939384 0.194276 0.881751 La\n0.943516 0.695325 0.382699 La\n0.303811 0.063348 0.114776 Sm\n0.306074 0.561319 0.112669 Sm\n0.802210 0.062321 0.114903 Sm\n0.803618 0.561926 0.114985 Sm\n0.189022 0.939244 0.885593 Sm\n0.692962 0.437473 0.885691 Sm\n0.687822 0.938327 0.883049 Sm\n0.056226 0.802679 0.114070 Sm\n0.555921 0.302863 0.116572 Sm\n0.553945 0.803164 0.114299 Sm\n0.556376 0.801694 0.614764 Sm\n0.940808 0.697765 0.885934 Sm\n0.003977 0.998683 0.999753 Cr\n0.003819 0.999605 0.499075 Cr\n0.005535 0.502915 0.001934 Cr\n0.004328 0.500484 0.500226 Cr\n0.505933 0.998449 0.000162 Cr\n0.505059 0.999332 0.499557 Cr\n0.508693 0.501516 0.002920 Cr\n0.505507 0.500538 0.500543 Cr\n0.256836 0.249561 0.000906 Cr\n0.254716 0.249408 0.498880 Cr\n0.255794 0.752382 0.001389 Cr\n0.255879 0.749901 0.499891 Cr\n0.755149 0.249906 0.001054 Cr\n0.753926 0.249834 0.499801 Cr\n0.757149 0.751038 0.001131 Cr\n0.753558 0.750164 0.500989 Cr\n0.118343 0.118210 0.247190 Cr\n0.121476 0.121125 0.751413 Cr\n0.120038 0.624770 0.248571 Cr\n0.117401 0.626151 0.752043 Cr\n0.618704 0.119749 0.247471 Cr\n0.620784 0.118261 0.750966 Cr\n0.619346 0.621871 0.248260 Cr\n0.626284 0.627124 0.752137 Cr\n0.371832 0.379770 0.248482 Cr\n0.374068 0.379236 0.751715 Cr\n0.370023 0.877505 0.247866 Cr\n0.372212 0.877197 0.751206 Cr\n0.868335 0.378500 0.247835 Cr\n0.869699 0.380199 0.751823 Cr\n0.870702 0.875734 0.246449 Cr\n0.868793 0.875436 0.751393 Cr\n0.118887 0.118070 0.478004 O\n0.114416 0.108386 0.975299 O\n0.119191 0.617116 0.480305 O\n0.114195 0.622990 0.977340 O\n0.617220 0.113957 0.476936 O\n0.616364 0.110804 0.975926 O\n0.616848 0.615692 0.479604 O\n0.621767 0.615886 0.977138 O\n0.142770 0.390436 0.027989 O\n0.139088 0.384633 0.521874 O\n0.141201 0.884972 0.027774 O\n0.139826 0.881759 0.521974 O\n0.642056 0.386324 0.031050 O\n0.639855 0.385743 0.524604 O\n0.642473 0.883503 0.029939 O\n0.637004 0.882077 0.525145 O\n0.367038 0.110184 0.476045 O\n0.363089 0.101209 0.972549 O\n0.368013 0.611653 0.476387 O\n0.367136 0.612366 0.978610 O\n0.865468 0.113548 0.476186 O\n0.860876 0.103014 0.972338 O\n0.866201 0.612485 0.477387 O\n0.865055 0.611586 0.972414 O\n0.395826 0.396503 0.028652 O\n0.389881 0.390230 0.520998 O\n0.390317 0.892364 0.027931 O\n0.391508 0.886219 0.521439 O\n0.887350 0.397888 0.025816 O\n0.887556 0.387109 0.520430 O\n0.891171 0.891258 0.028381 O\n0.884374 0.884162 0.520166 O\n0.086104 0.105151 0.124156 O\n0.074761 0.100323 0.625984 O\n0.084944 0.608978 0.126020 O\n0.072361 0.603376 0.626303 O\n0.585603 0.107333 0.124147 O\n0.575567 0.102609 0.624868 O\n0.587090 0.610356 0.126365 O\n0.573853 0.605646 0.626239 O\n0.451394 0.399238 0.375051 O\n0.463628 0.398965 0.877221 O\n0.446060 0.897655 0.372847 O\n0.464122 0.893155 0.875776 O\n0.947791 0.400163 0.374137 O\n0.952350 0.397011 0.876951 O\n0.943449 0.897914 0.371504 O\n0.955353 0.892250 0.874632 O\n0.338721 0.265974 0.125787 O\n0.326557 0.273621 0.625407 O\n0.333424 0.768724 0.125606 O\n0.336121 0.774437 0.625350 O\n0.830380 0.265218 0.124985 O\n0.825677 0.274350 0.625842 O\n0.837008 0.765978 0.124540 O\n0.823224 0.774537 0.626919 O\n0.198039 0.224627 0.372992 O\n0.201473 0.231214 0.875261 O\n0.194573 0.726236 0.373746 O\n0.202528 0.734289 0.876866 O\n0.695582 0.226171 0.373884 O\n0.701023 0.233293 0.875799 O\n0.693102 0.724737 0.373989 O\n0.708931 0.735703 0.876650 O\n0.414260 0.059554 0.244917 O\n0.421914 0.063142 0.750291 O\n0.415174 0.569152 0.244215 O\n0.431437 0.566034 0.749919 O\n0.913367 0.060525 0.245002 O\n0.920755 0.054934 0.750205 O\n0.916534 0.567974 0.245606 O\n0.918976 0.572471 0.755433 O\n0.172837 0.443553 0.250934 O\n0.173872 0.443272 0.750471 O\n0.166009 0.926914 0.245130 O\n0.169048 0.933826 0.755153 O\n0.666186 0.434725 0.245656 O\n0.672622 0.434599 0.755520 O\n0.667000 0.925824 0.244571 O\n0.666045 0.921104 0.749414 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm",
"density": 6.197284157854546,
"density_atomic": 0.07140617722142271,
"volume": 2016.632252325619,
"volume_molar": 8.433641169903273,
"formula_full": "La20 Sm12 Cr32 O80",
"formula_reduced": "La5Sm3Cr8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1269.4834113000002,
"energy_per_atom": -8.815857022916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1150.5554113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.9999987,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.818000Z",
"spacegroup": 1
},
{
"id": "mp-18808",
"created_at": "2022-09-04T14:46:06.904038Z",
"structure_string": "Lu6 Mn6 O18\n1.0\n3.051422 -5.285218 0.000000\n3.051422 5.285218 0.000000\n0.000000 0.000000 11.445298\nLu Mn O\n6 6 18\ndirect\n0.666667 0.333333 0.231500 Lu\n0.333333 0.666667 0.731500 Lu\n0.666667 0.333333 0.731500 Lu\n0.333333 0.666667 0.231500 Lu\n0.000000 0.000000 0.775265 Lu\n0.000000 0.000000 0.275265 Lu\n0.666725 0.000000 0.500736 Mn\n0.666725 0.666725 0.000736 Mn\n0.000000 0.333275 0.000736 Mn\n0.000000 0.666725 0.500736 Mn\n0.333275 0.333275 0.500736 Mn\n0.333275 0.000000 0.000736 Mn\n0.666667 0.333333 0.023977 O\n0.333333 0.666667 0.523977 O\n0.666667 0.333333 0.523977 O\n0.333333 0.666667 0.023977 O\n0.000000 0.000000 0.973245 O\n0.000000 0.000000 0.473245 O\n0.360791 0.000000 0.834376 O\n0.360791 0.360791 0.334376 O\n0.000000 0.639209 0.334376 O\n0.000000 0.360791 0.834376 O\n0.639209 0.639209 0.834376 O\n0.639209 0.000000 0.334376 O\n0.305859 0.000000 0.167400 O\n0.305859 0.305859 0.667400 O\n0.000000 0.694141 0.667400 O\n0.000000 0.305859 0.167400 O\n0.694141 0.694141 0.167400 O\n0.694141 0.000000 0.667400 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Lu",
"Mn",
"O"
],
"chemical_system": "Lu-Mn-O",
"density": 7.500180008418136,
"density_atomic": 0.08126414600095942,
"volume": 369.1664956356745,
"volume_molar": 7.410575335313192,
"formula_full": "Lu6 Mn6 O18",
"formula_reduced": "LuMnO3",
"formula_anonymous": "ABC3",
"energy": -264.47770949,
"energy_per_atom": -8.815923649666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.10370949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9965132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.008000Z",
"spacegroup": 185
},
{
"id": "mp-1048921",
"created_at": "2022-09-04T14:46:33.850703Z",
"structure_string": "Ca2 La2 Cr2 W2 O12\n1.0\n5.578017 0.000142 0.042119\n0.000145 5.707456 -0.000081\n0.048705 -0.000111 7.886842\nCa La Cr W O\n2 2 2 2 12\ndirect\n0.484666 0.450700 0.748276 Ca\n0.984649 0.049378 0.248282 Ca\n0.013418 0.957048 0.752577 La\n0.513514 0.542967 0.252562 La\n0.500229 0.000317 0.499514 Cr\n0.000250 0.499683 0.999458 Cr\n0.499923 0.000525 0.000591 W\n0.999965 0.499467 0.500538 W\n0.087269 0.472085 0.247602 O\n0.587065 0.027781 0.747572 O\n0.200128 0.216236 0.948874 O\n0.700122 0.283747 0.448891 O\n0.208896 0.209443 0.545269 O\n0.708925 0.290553 0.045252 O\n0.295994 0.706014 0.952571 O\n0.795942 0.794024 0.452572 O\n0.304075 0.712485 0.552491 O\n0.804181 0.787555 0.052456 O\n0.405385 0.976444 0.252320 O\n0.905404 0.523549 0.752330 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"W",
"O"
],
"chemical_system": "Ca-Cr-La-O-W",
"density": 6.756756460611869,
"density_atomic": 0.07965713855991173,
"volume": 251.07605371686304,
"volume_molar": 7.560076684741352,
"formula_full": "Ca2 La2 Cr2 W2 O12",
"formula_reduced": "CaLaCrWO6",
"formula_anonymous": "ABCDE6",
"energy": -176.32025384,
"energy_per_atom": -8.816012692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20225384,
"band_gap": 2.1252000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0012754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.443000Z",
"spacegroup": 7
},
{
"id": "mp-980811",
"created_at": "2022-09-04T14:41:46.762539Z",
"structure_string": "Tm1 Mn12\n1.0\n-4.147883 4.147883 2.312528\n4.147883 -4.147883 2.312528\n4.147883 4.147883 -2.312528\nTm Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.361573 0.000000 0.361573 Mn\n0.638427 0.000000 0.638427 Mn\n0.000000 0.638427 0.638427 Mn\n0.000000 0.361573 0.361573 Mn\n0.273880 0.500000 0.773880 Mn\n0.726120 0.500000 0.226120 Mn\n0.500000 0.726120 0.226120 Mn\n0.500000 0.273880 0.773880 Mn\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Tm",
"Mn"
],
"chemical_system": "Mn-Tm",
"density": 8.64130803284873,
"density_atomic": 0.08168519793901657,
"volume": 159.147560733162,
"volume_molar": 7.372377018044234,
"formula_full": "Tm1 Mn12",
"formula_reduced": "TmMn12",
"formula_anonymous": "AB12",
"energy": -114.6102383,
"energy_per_atom": -8.816172176923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.6102383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8367662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.113000Z",
"spacegroup": 139
},
{
"id": "mp-1233403",
"created_at": "2022-09-04T14:39:57.728225Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.273420 0.070674 -0.001103\n0.079016 10.720735 1.993828\n-0.000349 0.003404 3.968560\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.251013 0.770570 0.110804 Ba\n0.781607 0.042576 0.977314 Ba\n0.251401 0.164454 0.917619 Mg\n0.035261 0.297617 0.350013 Nb\n0.260857 0.477219 0.759410 Nb\n0.464822 0.274789 0.361692 Nb\n0.580975 0.754149 0.620019 Nb\n0.735263 0.538233 0.228567 Nb\n0.932766 0.714931 0.639567 Nb\n0.731613 0.597701 0.698540 N\n0.886721 0.414325 0.291100 N\n0.053430 0.852625 0.569178 O\n0.100705 0.301499 0.848062 O\n0.097433 0.594735 0.700181 O\n0.236389 0.431058 0.282703 O\n0.271688 0.165102 0.417263 O\n0.395096 0.600400 0.697299 O\n0.407073 0.298028 0.849956 O\n0.415480 0.858231 0.566468 O\n0.604513 0.154336 0.422076 O\n0.571079 0.722066 0.135923 O\n0.572568 0.428652 0.283968 O\n0.742785 0.862231 0.566045 O\n0.902764 0.696541 0.148774 O\n0.941393 0.145954 0.425825 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Nb",
"N",
"O"
],
"chemical_system": "Ba-Mg-N-Nb-O",
"density": 4.66597931921954,
"density_atomic": 0.06337767604849098,
"volume": 394.46066120935416,
"volume_molar": 9.50199050434161,
"formula_full": "Ba2 Mg1 Nb6 N2 O14",
"formula_reduced": "Ba2MgNb6(NO7)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -220.40642855000004,
"energy_per_atom": -8.816257142000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.06642855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.131000Z",
"spacegroup": 8
},
{
"id": "mp-18468",
"created_at": "2022-09-04T14:40:59.027449Z",
"structure_string": "Mn20 Si4 C4\n1.0\n3.921776 -5.007500 0.000000\n3.921776 5.007500 0.000000\n0.000000 0.000000 7.497350\nMn Si C\n20 4 4\ndirect\n0.874078 0.125922 0.000000 Mn\n0.125922 0.874078 0.500000 Mn\n0.874078 0.125922 0.500000 Mn\n0.125922 0.874078 0.000000 Mn\n0.064054 0.299426 0.250000 Mn\n0.935946 0.700574 0.750000 Mn\n0.700574 0.935946 0.750000 Mn\n0.299426 0.064054 0.250000 Mn\n0.192656 0.484017 0.564761 Mn\n0.807344 0.515983 0.064761 Mn\n0.515983 0.807344 0.064761 Mn\n0.484017 0.192656 0.564761 Mn\n0.865753 0.865753 0.250000 Mn\n0.134247 0.134247 0.750000 Mn\n0.532917 0.532917 0.750000 Mn\n0.467083 0.467083 0.250000 Mn\n0.484017 0.192656 0.935239 Mn\n0.515983 0.807344 0.435239 Mn\n0.807344 0.515983 0.435239 Mn\n0.192656 0.484017 0.935239 Mn\n0.334396 0.823974 0.750000 Si\n0.665604 0.176026 0.250000 Si\n0.176026 0.665604 0.250000 Si\n0.823974 0.334396 0.750000 Si\n0.806972 0.806972 0.965321 C\n0.193028 0.193028 0.465321 C\n0.806972 0.806972 0.534679 C\n0.193028 0.193028 0.034679 C\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mn",
"Si",
"C"
],
"chemical_system": "C-Mn-Si",
"density": 7.100412183442919,
"density_atomic": 0.09508598455680647,
"volume": 294.47031684540406,
"volume_molar": 6.333363206017223,
"formula_full": "Mn20 Si4 C4",
"formula_reduced": "Mn5SiC",
"formula_anonymous": "ABC5",
"energy": -246.85850099000004,
"energy_per_atom": -8.816375035357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.85850099000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.4235838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.047000Z",
"spacegroup": 63
},
{
"id": "mp-1246886",
"created_at": "2022-09-04T14:42:12.050946Z",
"structure_string": "Ta2 C12 N18\n1.0\n6.945238 0.381082 0.000000\n9.769691 6.737498 0.000000\n0.000000 0.000000 11.906890\nTa C N\n2 12 18\ndirect\n0.000000 0.272208 0.250000 Ta\n0.000000 0.727792 0.750000 Ta\n0.682921 0.758661 0.250000 C\n0.682921 0.558418 0.750000 C\n0.317079 0.241339 0.750000 C\n0.317079 0.441582 0.250000 C\n0.685478 0.305844 0.901772 C\n0.685478 0.008677 0.098228 C\n0.685478 0.305844 0.598228 C\n0.685478 0.008677 0.401772 C\n0.314522 0.694156 0.098228 C\n0.314522 0.991323 0.901772 C\n0.314522 0.694156 0.401772 C\n0.314522 0.991323 0.598228 C\n0.000000 0.551279 0.250000 N\n0.000000 0.448721 0.750000 N\n0.380686 0.948412 0.250000 N\n0.380686 0.670902 0.750000 N\n0.619314 0.051588 0.750000 N\n0.619314 0.329098 0.250000 N\n0.000000 0.121476 0.942544 N\n0.000000 0.878524 0.057456 N\n0.000000 0.121476 0.557456 N\n0.000000 0.878524 0.442544 N\n0.385360 0.478524 0.869425 N\n0.385360 0.136115 0.130575 N\n0.385360 0.478524 0.630575 N\n0.385360 0.136115 0.369425 N\n0.614640 0.521476 0.130575 N\n0.614640 0.863885 0.869425 N\n0.614640 0.521476 0.369425 N\n0.614640 0.863885 0.630575 N\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ta",
"C",
"N"
],
"chemical_system": "C-N-Ta",
"density": 2.454840303284297,
"density_atomic": 0.06239818941093182,
"volume": 512.8353931755875,
"volume_molar": 9.65114663879166,
"formula_full": "Ta2 C12 N18",
"formula_reduced": "Ta(C2N3)3",
"formula_anonymous": "AB6C9",
"energy": -282.13150354,
"energy_per_atom": -8.816609485625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.63350354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9708002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.204000Z",
"spacegroup": 63
},
{
"id": "mp-25213",
"created_at": "2022-09-04T14:42:11.214593Z",
"structure_string": "Y1 Mo3 O8\n1.0\n5.792376 -0.041038 0.015112\n-2.931764 5.073950 -0.001959\n0.013968 0.006000 5.262418\nY Mo O\n1 3 8\ndirect\n0.347997 0.673930 0.736143 Y\n0.853562 0.694830 0.258281 Mo\n0.853273 0.158823 0.258251 Mo\n0.296826 0.148478 0.253608 Mo\n0.502277 0.012310 0.453135 O\n0.669262 0.334447 0.064833 O\n0.675824 0.837701 0.038040 O\n0.165124 0.837752 0.021691 O\n0.994291 0.497468 0.454459 O\n0.975730 0.988528 0.524973 O\n0.165292 0.327648 0.022130 O\n0.502620 0.490166 0.453565 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 5.4412330107121285,
"density_atomic": 0.077907282313169,
"volume": 154.02924660833136,
"volume_molar": 7.729881701934366,
"formula_full": "Y1 Mo3 O8",
"formula_reduced": "YMo3O8",
"formula_anonymous": "AB3C8",
"energy": -105.80121681,
"energy_per_atom": -8.8167680675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.69921681,
"band_gap": 1.1308999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9987552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.014000Z",
"spacegroup": 8
},
{
"id": "mp-19257",
"created_at": "2022-09-04T14:44:55.139588Z",
"structure_string": "Sm1 Cr1 O3\n1.0\n3.877573 0.000000 0.000000\n0.000000 3.877573 0.000000\n0.000000 0.000000 3.877573\nSm Cr O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sm",
"density": 7.130569291617402,
"density_atomic": 0.08576104342504418,
"volume": 58.30152946273373,
"volume_molar": 7.022000338957394,
"formula_full": "Sm1 Cr1 O3",
"formula_reduced": "SmCrO3",
"formula_anonymous": "ABC3",
"energy": -44.08445378,
"energy_per_atom": -8.816890756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.02445378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.700000Z",
"spacegroup": 221
},
{
"id": "mp-1172932",
"created_at": "2022-09-04T14:48:20.692800Z",
"structure_string": "Sc1 Mo3 O8\n1.0\n4.543087 0.000000 0.000000\n-0.031674 6.106066 0.000000\n-0.043386 -2.887914 5.386257\nSc Mo O\n1 3 8\ndirect\n0.000000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.000000 0.000000 Mo\n0.261005 0.839390 0.175819 O\n0.723746 0.178917 0.350305 O\n0.733306 0.654762 0.346620 O\n0.729929 0.674268 0.834784 O\n0.266694 0.345238 0.653380 O\n0.276254 0.821083 0.649695 O\n0.738995 0.160610 0.824181 O\n0.270071 0.325732 0.165216 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sc",
"density": 5.120763531760187,
"density_atomic": 0.08031221921983213,
"volume": 149.4168647880763,
"volume_molar": 7.498411597264027,
"formula_full": "Sc1 Mo3 O8",
"formula_reduced": "ScMo3O8",
"formula_anonymous": "AB3C8",
"energy": -105.80362948,
"energy_per_atom": -8.816969123333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.70162948,
"band_gap": 1.3291000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0002198,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:05.247000Z",
"spacegroup": 2
}
]
}