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=11558",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=11556",
"results": [
{
"id": "mp-1188588",
"created_at": "2022-09-04T14:46:13.499848Z",
"structure_string": "Pr2 B8 Os8\n1.0\n0.000000 0.000000 4.009253\n7.630213 0.000000 0.000000\n0.000000 7.630213 0.000000\nPr B Os\n2 8 8\ndirect\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.360803 0.915338 0.033001 B\n0.360803 0.584662 0.466999 B\n0.860803 0.533001 0.084662 B\n0.860803 0.966999 0.415338 B\n0.639197 0.084662 0.966999 B\n0.639197 0.415338 0.533001 B\n0.139197 0.466999 0.915338 B\n0.139197 0.033001 0.584662 B\n0.138545 0.395922 0.643674 Os\n0.138545 0.104078 0.856326 Os\n0.638545 0.143674 0.604078 Os\n0.638545 0.356326 0.895922 Os\n0.861455 0.604078 0.356326 Os\n0.861455 0.895922 0.143674 Os\n0.361455 0.856326 0.395922 Os\n0.361455 0.643674 0.104078 Os\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"B",
"Os"
],
"chemical_system": "B-Os-Pr",
"density": 13.446431463186789,
"density_atomic": 0.07711444176437686,
"volume": 233.41931275336196,
"volume_molar": 7.809355319462272,
"formula_full": "Pr2 B8 Os8",
"formula_reduced": "Pr(BOs)4",
"formula_anonymous": "AB4C4",
"energy": -159.56710255,
"energy_per_atom": -8.864839030555554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.56710255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.072000Z",
"spacegroup": 86
},
{
"id": "mp-773084",
"created_at": "2022-09-04T14:46:39.386354Z",
"structure_string": "Ba6 Li2 Ti7 Nb9 O42\n1.0\n8.061972 4.666846 0.000000\n-8.061972 4.666846 0.000000\n0.000000 0.017506 11.791628\nBa Li Ti Nb O\n6 2 7 9 42\ndirect\n0.402860 0.402860 0.754623 Ba\n0.588787 0.588787 0.248198 Ba\n0.593533 0.999732 0.754021 Ba\n0.404723 0.004720 0.249780 Ba\n0.004720 0.404723 0.249780 Ba\n0.999732 0.593533 0.754021 Ba\n0.999472 0.999472 0.765535 Li\n0.005048 0.005048 0.257719 Li\n0.252243 0.252243 0.088104 Ti\n0.249253 0.249253 0.405259 Ti\n0.750239 0.750239 0.910584 Ti\n0.750384 0.999200 0.409756 Ti\n0.003474 0.250099 0.913448 Ti\n0.250099 0.003474 0.913448 Ti\n0.999200 0.750384 0.409756 Ti\n0.746474 0.746474 0.589539 Nb\n0.333145 0.662522 0.994542 Nb\n0.333192 0.666989 0.491479 Nb\n0.750110 0.001492 0.088795 Nb\n0.001361 0.252193 0.590178 Nb\n0.252193 0.001361 0.590178 Nb\n0.662522 0.333145 0.994542 Nb\n0.666989 0.333192 0.491479 Nb\n0.001492 0.750110 0.088795 Nb\n0.199337 0.199337 0.926098 O\n0.204298 0.204298 0.574145 O\n0.206848 0.206848 0.248745 O\n0.311476 0.479934 0.398707 O\n0.313193 0.480251 0.098056 O\n0.798360 0.798360 0.750398 O\n0.799541 0.799541 0.423323 O\n0.794734 0.794734 0.074890 O\n0.167657 0.480242 0.897308 O\n0.168422 0.484150 0.601602 O\n0.520686 0.688684 0.898973 O\n0.515217 0.684191 0.601761 O\n0.516162 0.830571 0.101149 O\n0.520653 0.832618 0.399002 O\n0.167047 0.688234 0.398956 O\n0.168077 0.682692 0.102918 O\n0.802545 0.999427 0.923375 O\n0.795281 0.000086 0.574329 O\n0.800127 0.000472 0.250413 O\n0.310629 0.832462 0.902776 O\n0.315250 0.831369 0.601367 O\n0.000243 0.198792 0.423224 O\n0.000191 0.203001 0.074822 O\n0.001521 0.201921 0.750736 O\n0.682692 0.168077 0.102918 O\n0.688234 0.167047 0.398956 O\n0.201921 0.001521 0.750736 O\n0.198792 0.000243 0.423224 O\n0.203001 0.000191 0.074822 O\n0.832462 0.310629 0.902776 O\n0.831369 0.315250 0.601367 O\n0.484150 0.168422 0.601602 O\n0.480242 0.167657 0.897308 O\n0.479934 0.311476 0.398707 O\n0.480251 0.313193 0.098056 O\n0.832618 0.520653 0.399002 O\n0.830571 0.516162 0.101149 O\n0.684191 0.515217 0.601761 O\n0.688683 0.520686 0.898973 O\n0.000472 0.800127 0.250413 O\n0.000086 0.795281 0.574329 O\n0.999427 0.802545 0.923375 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-Li-Nb-O-Ti",
"density": 5.017469206344571,
"density_atomic": 0.07438329536198403,
"volume": 887.2959940644337,
"volume_molar": 8.096092987939612,
"formula_full": "Ba6 Li2 Ti7 Nb9 O42",
"formula_reduced": "Ba6Li2Ti7Nb9O42",
"formula_anonymous": "A2B6C7D9E42",
"energy": -585.0952856800001,
"energy_per_atom": -8.865080086060606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.24128568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6298076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.099000Z",
"spacegroup": 8
},
{
"id": "mp-1233418",
"created_at": "2022-09-04T14:43:21.908169Z",
"structure_string": "Ca1 Ti3 V5 O16\n1.0\n6.036011 -0.028062 0.014233\n-3.042358 5.230969 -0.041203\n0.040754 -0.060518 9.416441\nCa Ti V O\n1 3 5 16\ndirect\n0.688445 0.348589 0.371331 Ca\n0.197612 0.847948 0.187269 Ti\n0.179585 0.341709 0.185235 Ti\n0.326332 0.122939 0.711708 Ti\n0.348826 0.678956 0.485562 V\n0.691376 0.838315 0.197778 V\n0.690434 0.344035 0.971669 V\n0.863197 0.190934 0.698546 V\n0.799426 0.662822 0.719920 V\n0.164979 0.829509 0.598989 O\n0.085164 0.532134 0.320090 O\n0.351290 0.668266 0.087932 O\n0.025933 0.011462 0.294524 O\n0.003725 0.010486 0.804993 O\n0.157111 0.339448 0.596783 O\n0.484458 0.948984 0.322671 O\n0.502256 0.556726 0.320437 O\n0.368831 0.181779 0.101816 O\n0.666857 0.843331 0.601839 O\n0.529992 0.490101 0.831512 O\n0.528491 0.052448 0.826966 O\n0.660539 0.336299 0.602769 O\n0.853214 0.660389 0.105041 O\n0.955043 0.486435 0.826886 O\n0.845635 0.165736 0.100597 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"V",
"O"
],
"chemical_system": "Ca-O-Ti-V",
"density": 3.888874086003067,
"density_atomic": 0.08431785083835608,
"volume": 296.49712073338964,
"volume_molar": 7.142189583964748,
"formula_full": "Ca1 Ti3 V5 O16",
"formula_reduced": "CaTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -221.63377681,
"energy_per_atom": -8.8653510724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.14177681,
"band_gap": 0.8822999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9983906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.709000Z",
"spacegroup": 1
},
{
"id": "mp-1047421",
"created_at": "2022-09-04T14:40:25.913943Z",
"structure_string": "Ba1 Ti4 O8\n1.0\n2.892531 -5.010011 0.000000\n2.892531 5.010011 0.000000\n0.000000 0.000000 7.958697\nBa Ti O\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.765218 Ti\n0.666667 0.333333 0.765218 Ti\n0.333333 0.666667 0.234782 Ti\n0.666667 0.333333 0.234782 Ti\n0.368134 0.368134 0.722897 O\n0.631866 0.000000 0.722897 O\n0.000000 0.631866 0.722897 O\n0.631866 0.631866 0.277103 O\n0.000000 0.368134 0.277103 O\n0.368134 0.000000 0.277103 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 3.288343726552325,
"density_atomic": 0.05635788472262726,
"volume": 230.66869993402358,
"volume_molar": 10.685533691760714,
"formula_full": "Ba1 Ti4 O8",
"formula_reduced": "BaTi4O8",
"formula_anonymous": "AB4C8",
"energy": -115.250217,
"energy_per_atom": -8.865401307692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.754217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0005354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.585000Z",
"spacegroup": 162
},
{
"id": "mp-1096931",
"created_at": "2022-09-04T14:42:19.420182Z",
"structure_string": "Cr24 N48\n1.0\n-4.539757 7.842821 11.117700\n4.539757 -7.842821 11.117700\n4.539757 7.842821 -11.117700\nCr N\n24 48\ndirect\n0.259762 0.326836 0.567074 Cr\n0.740238 0.307312 0.067074 Cr\n0.740238 0.673164 0.432926 Cr\n0.259762 0.692688 0.932926 Cr\n0.118691 0.055716 0.437025 Cr\n0.881309 0.318334 0.937025 Cr\n0.881309 0.944284 0.562975 Cr\n0.118691 0.681666 0.062975 Cr\n0.268435 0.133140 0.756731 Cr\n0.731565 0.488297 0.864705 Cr\n0.123591 0.488297 0.256731 Cr\n0.876409 0.133140 0.364705 Cr\n0.731565 0.866860 0.243269 Cr\n0.268435 0.511703 0.135295 Cr\n0.876409 0.511703 0.743269 Cr\n0.123591 0.866860 0.635295 Cr\n0.493599 0.245993 0.619690 Cr\n0.506401 0.126091 0.752393 Cr\n0.873698 0.126091 0.119690 Cr\n0.126302 0.245993 0.252393 Cr\n0.506401 0.754007 0.380310 Cr\n0.493599 0.873909 0.247607 Cr\n0.126302 0.873909 0.880310 Cr\n0.873698 0.754007 0.747607 Cr\n0.239942 0.489942 0.750000 N\n0.760058 0.510058 0.250000 N\n0.103989 0.853989 0.250000 N\n0.896011 0.146011 0.750000 N\n0.285489 0.326705 0.958783 N\n0.714511 0.673295 0.041217 N\n0.132078 0.673295 0.458783 N\n0.867922 0.326705 0.541217 N\n0.469854 0.058042 0.411812 N\n0.530146 0.941958 0.588188 N\n0.853770 0.941958 0.911812 N\n0.146230 0.058042 0.088188 N\n0.195119 0.154341 0.459222 N\n0.804881 0.264104 0.959222 N\n0.804881 0.845659 0.540778 N\n0.195119 0.735896 0.040778 N\n0.181534 0.104799 0.607862 N\n0.818466 0.426328 0.923265 N\n0.003063 0.426328 0.107862 N\n0.996937 0.104799 0.423265 N\n0.818466 0.895201 0.392138 N\n0.181534 0.573672 0.076735 N\n0.996937 0.573672 0.892138 N\n0.003063 0.895201 0.576735 N\n0.215491 0.000000 0.715491 N\n0.784509 0.500000 0.784509 N\n0.215491 0.500000 0.215491 N\n0.784509 0.000000 0.284509 N\n0.388965 0.104646 0.745609 N\n0.611035 0.356645 0.715681 N\n0.140963 0.356645 0.245609 N\n0.859037 0.104646 0.215681 N\n0.611035 0.895354 0.254391 N\n0.388965 0.643355 0.284319 N\n0.859037 0.643355 0.754391 N\n0.140963 0.895354 0.784319 N\n0.500000 0.223462 0.723462 N\n0.000000 0.223462 0.223462 N\n0.500000 0.776538 0.276538 N\n0.000000 0.776538 0.776538 N\n0.392117 0.337218 0.625959 N\n0.607883 0.233842 0.945101 N\n0.788741 0.233842 0.125959 N\n0.211259 0.337218 0.445101 N\n0.607883 0.662782 0.374041 N\n0.392117 0.766158 0.054899 N\n0.211259 0.766158 0.874041 N\n0.788741 0.662782 0.554899 N\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.0138264626354863,
"density_atomic": 0.04547289919970054,
"volume": 1583.360666840309,
"volume_molar": 13.243362235499731,
"formula_full": "Cr24 N48",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -638.3179630899999,
"energy_per_atom": -8.865527265138887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.98996309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.770000Z",
"spacegroup": 74
},
{
"id": "mp-28121",
"created_at": "2022-09-04T14:40:20.207200Z",
"structure_string": "La6 Re2 O16\n1.0\n4.353081 -6.256768 0.000000\n4.353081 6.256768 0.000000\n0.000000 0.000000 6.319169\nLa Re O\n6 2 16\ndirect\n0.108528 0.339132 0.250000 La\n0.891472 0.660868 0.750000 La\n0.599895 0.400105 0.250000 La\n0.400105 0.599895 0.750000 La\n0.339132 0.108528 0.750000 La\n0.660868 0.891472 0.250000 La\n0.179194 0.820806 0.250000 Re\n0.820806 0.179194 0.750000 Re\n0.964895 0.035105 0.750000 O\n0.035105 0.964895 0.250000 O\n0.031422 0.413647 0.750000 O\n0.968578 0.586353 0.250000 O\n0.660573 0.339427 0.750000 O\n0.339427 0.660573 0.250000 O\n0.586353 0.968578 0.750000 O\n0.413647 0.031422 0.250000 O\n0.666155 0.666155 0.000000 O\n0.333845 0.333845 0.500000 O\n0.333845 0.333845 0.000000 O\n0.666155 0.666155 0.500000 O\n0.803720 0.196280 0.048251 O\n0.196280 0.803720 0.548251 O\n0.196280 0.803720 0.951749 O\n0.803720 0.196280 0.451749 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Re",
"O"
],
"chemical_system": "La-O-Re",
"density": 7.051984462146246,
"density_atomic": 0.06972274477956494,
"volume": 344.22052768975567,
"volume_molar": 8.637268625954944,
"formula_full": "La6 Re2 O16",
"formula_reduced": "La3ReO8",
"formula_anonymous": "AB3C8",
"energy": -212.7729487,
"energy_per_atom": -8.865539529166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.7809487,
"band_gap": 1.5225999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.205000Z",
"spacegroup": 63
},
{
"id": "mp-1195976",
"created_at": "2022-09-04T14:42:59.155788Z",
"structure_string": "U8 Ta12 Ge16\n1.0\n7.033188 0.000000 0.000000\n0.000000 7.132804 0.000000\n0.000000 0.000000 13.395411\nU Ta Ge\n8 12 16\ndirect\n0.492256 0.670234 0.590703 U\n0.992256 0.829766 0.909297 U\n0.507744 0.329766 0.090703 U\n0.007744 0.170234 0.409297 U\n0.507744 0.329766 0.409297 U\n0.007744 0.170234 0.090703 U\n0.492256 0.670234 0.909297 U\n0.992256 0.829766 0.590703 U\n0.660241 0.165111 0.624566 Ta\n0.160241 0.334889 0.875434 Ta\n0.339759 0.834889 0.124566 Ta\n0.839759 0.665111 0.375434 Ta\n0.339759 0.834889 0.375434 Ta\n0.839759 0.665111 0.124566 Ta\n0.660241 0.165111 0.875434 Ta\n0.160241 0.334889 0.624566 Ta\n0.832117 0.497255 0.750000 Ta\n0.332117 0.002745 0.750000 Ta\n0.167883 0.502745 0.250000 Ta\n0.667883 0.997255 0.250000 Ta\n0.675335 0.956971 0.457151 Ge\n0.175335 0.543029 0.042849 Ge\n0.324665 0.043029 0.957151 Ge\n0.824665 0.456971 0.542849 Ge\n0.324665 0.043029 0.542849 Ge\n0.824665 0.456971 0.957151 Ge\n0.675335 0.956971 0.042849 Ge\n0.175335 0.543029 0.457151 Ge\n0.460283 0.378629 0.750000 Ge\n0.960283 0.121371 0.750000 Ge\n0.539717 0.621371 0.250000 Ge\n0.039717 0.878629 0.250000 Ge\n0.691884 0.855493 0.750000 Ge\n0.191884 0.644507 0.750000 Ge\n0.308116 0.144507 0.250000 Ge\n0.808116 0.355493 0.250000 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Ta",
"Ge"
],
"chemical_system": "Ge-Ta-U",
"density": 12.942949288814646,
"density_atomic": 0.05357151652584537,
"volume": 671.9988967016071,
"volume_molar": 11.24131096250494,
"formula_full": "U8 Ta12 Ge16",
"formula_reduced": "U2Ta3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -319.16021792000004,
"energy_per_atom": -8.865561608888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.16021792000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.7189789,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.114000Z",
"spacegroup": 62
},
{
"id": "mp-680207",
"created_at": "2022-09-04T14:39:49.910823Z",
"structure_string": "Gd16 Fe56 B56\n1.0\n7.005685 0.000000 0.000000\n0.000000 6.988528 0.000000\n0.000000 0.000000 27.037212\nGd Fe B\n16 56 56\ndirect\n0.750000 0.250000 0.156363 Gd\n0.750000 0.250000 0.406109 Gd\n0.750000 0.250000 0.656363 Gd\n0.250000 0.750000 0.843637 Gd\n0.750000 0.250000 0.031311 Gd\n0.750000 0.250000 0.281296 Gd\n0.250000 0.750000 0.718704 Gd\n0.250000 0.750000 0.593891 Gd\n0.250000 0.750000 0.343637 Gd\n0.250000 0.750000 0.218704 Gd\n0.750000 0.250000 0.531311 Gd\n0.250000 0.750000 0.468689 Gd\n0.250000 0.750000 0.968689 Gd\n0.250000 0.750000 0.093891 Gd\n0.750000 0.250000 0.781296 Gd\n0.750000 0.250000 0.906109 Gd\n0.881041 0.865585 0.266744 Fe\n0.377323 0.366776 0.449150 Fe\n0.617130 0.863544 0.908551 Fe\n0.135963 0.382999 0.662150 Fe\n0.118959 0.365585 0.233256 Fe\n0.864288 0.881088 0.979520 Fe\n0.128834 0.126889 0.877169 Fe\n0.128834 0.373111 0.377169 Fe\n0.371166 0.126889 0.377169 Fe\n0.368690 0.376238 0.305048 Fe\n0.364288 0.118912 0.520480 Fe\n0.864288 0.618912 0.479520 Fe\n0.628834 0.626889 0.122831 Fe\n0.122677 0.366776 0.949150 Fe\n0.368690 0.123762 0.805048 Fe\n0.635712 0.881088 0.479520 Fe\n0.618959 0.865585 0.766744 Fe\n0.381041 0.365585 0.733256 Fe\n0.864037 0.617001 0.337850 Fe\n0.118959 0.134415 0.733256 Fe\n0.882870 0.863544 0.408551 Fe\n0.377323 0.133224 0.949150 Fe\n0.364288 0.381088 0.020480 Fe\n0.122677 0.133224 0.449150 Fe\n0.382870 0.136456 0.091449 Fe\n0.381041 0.134415 0.233256 Fe\n0.882870 0.636456 0.908551 Fe\n0.131310 0.123762 0.305048 Fe\n0.364037 0.117001 0.662150 Fe\n0.877323 0.866776 0.550850 Fe\n0.635963 0.617001 0.837850 Fe\n0.131310 0.376238 0.805048 Fe\n0.135712 0.381088 0.520480 Fe\n0.618959 0.634415 0.266744 Fe\n0.371166 0.373111 0.877169 Fe\n0.364037 0.382999 0.162150 Fe\n0.135712 0.118912 0.020480 Fe\n0.631310 0.623762 0.694952 Fe\n0.877323 0.633224 0.050850 Fe\n0.635963 0.882999 0.337850 Fe\n0.135963 0.117001 0.162150 Fe\n0.117130 0.363544 0.091449 Fe\n0.871166 0.626889 0.622831 Fe\n0.622677 0.866776 0.050850 Fe\n0.382870 0.363544 0.591449 Fe\n0.622677 0.633224 0.550850 Fe\n0.628834 0.873111 0.622831 Fe\n0.617130 0.636456 0.408551 Fe\n0.864037 0.882999 0.837850 Fe\n0.868690 0.876238 0.694952 Fe\n0.631310 0.876238 0.194952 Fe\n0.881041 0.634415 0.766744 Fe\n0.117130 0.136456 0.591449 Fe\n0.868690 0.623762 0.194952 Fe\n0.871166 0.873111 0.122831 Fe\n0.635712 0.618912 0.979520 Fe\n0.922122 0.933840 0.622627 B\n0.439709 0.422246 0.233582 B\n0.919356 0.947919 0.337691 B\n0.580644 0.947919 0.837691 B\n0.422122 0.066160 0.877373 B\n0.057993 0.081972 0.949226 B\n0.073138 0.069968 0.805474 B\n0.422122 0.433840 0.377373 B\n0.557993 0.918028 0.550774 B\n0.580644 0.552081 0.337691 B\n0.939709 0.922246 0.766418 B\n0.426862 0.430032 0.805474 B\n0.077878 0.066160 0.377373 B\n0.450828 0.417189 0.091592 B\n0.049172 0.082811 0.091592 B\n0.919356 0.552081 0.837691 B\n0.049172 0.417189 0.591592 B\n0.060291 0.077754 0.233582 B\n0.439709 0.077754 0.733582 B\n0.080644 0.447919 0.162309 B\n0.926862 0.930032 0.194526 B\n0.557993 0.581972 0.050774 B\n0.419356 0.052081 0.162309 B\n0.073138 0.430032 0.305474 B\n0.560291 0.577754 0.766418 B\n0.916826 0.550979 0.979597 B\n0.549172 0.582811 0.908408 B\n0.926862 0.569968 0.694526 B\n0.922122 0.566160 0.122627 B\n0.549172 0.917189 0.408408 B\n0.583174 0.949021 0.979597 B\n0.577878 0.566160 0.622627 B\n0.573138 0.569968 0.194526 B\n0.450828 0.082811 0.591592 B\n0.419356 0.447919 0.662309 B\n0.442007 0.081972 0.449226 B\n0.442007 0.418028 0.949226 B\n0.426862 0.069968 0.305474 B\n0.950828 0.917189 0.908408 B\n0.577878 0.933840 0.122627 B\n0.060291 0.422246 0.733582 B\n0.942007 0.581972 0.550774 B\n0.916826 0.949021 0.479597 B\n0.083174 0.050979 0.520403 B\n0.077878 0.433840 0.877373 B\n0.583174 0.550979 0.479597 B\n0.573138 0.930032 0.694526 B\n0.083174 0.449021 0.020403 B\n0.416826 0.050979 0.020403 B\n0.080644 0.052081 0.662309 B\n0.560291 0.922246 0.266418 B\n0.416826 0.449021 0.520403 B\n0.942007 0.918028 0.050774 B\n0.950828 0.582811 0.408408 B\n0.939709 0.577754 0.266418 B\n0.057993 0.418028 0.449226 B\n",
"nsites": 128,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Gd",
"density": 7.838682107312142,
"density_atomic": 0.09669672108164551,
"volume": 1323.7263742575478,
"volume_molar": 6.2278644949245265,
"formula_full": "Gd16 Fe56 B56",
"formula_reduced": "Gd2(FeB)7",
"formula_anonymous": "A2B7C7",
"energy": -1134.8329411,
"energy_per_atom": -8.86588235234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1134.8329411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.284715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.510000Z",
"spacegroup": 56
},
{
"id": "mp-1246106",
"created_at": "2022-09-04T14:47:59.296755Z",
"structure_string": "Ta4 Co8 N12\n1.0\n6.191926 -0.071289 0.077760\n-9.821176 5.088617 0.000000\n-0.195027 -0.376409 8.012738\nTa Co N\n4 8 12\ndirect\n0.384847 0.226344 0.632253 Ta\n0.615153 0.841496 0.867747 Ta\n0.615153 0.773656 0.367747 Ta\n0.384847 0.158504 0.132253 Ta\n0.671672 0.140580 0.857060 Co\n0.328328 0.468908 0.642940 Co\n0.328328 0.859420 0.142940 Co\n0.671672 0.531092 0.357060 Co\n0.279791 0.846793 0.609729 Co\n0.720209 0.567002 0.890271 Co\n0.720209 0.153207 0.390271 Co\n0.279791 0.432998 0.109729 Co\n0.000000 0.591568 0.750000 N\n0.000000 0.408432 0.250000 N\n0.663229 0.182467 0.605396 N\n0.336771 0.519239 0.894604 N\n0.336771 0.817533 0.394604 N\n0.663229 0.480761 0.105396 N\n0.301109 0.097715 0.888880 N\n0.698891 0.796606 0.611120 N\n0.698891 0.902285 0.111120 N\n0.301109 0.203394 0.388880 N\n0.000000 0.168275 0.750000 N\n0.000000 0.831725 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Co",
"N"
],
"chemical_system": "Co-N-Ta",
"density": 9.157231883308631,
"density_atomic": 0.09707848312181978,
"volume": 247.22265148996397,
"volume_molar": 6.203373359720778,
"formula_full": "Ta4 Co8 N12",
"formula_reduced": "TaCo2N3",
"formula_anonymous": "AB2C3",
"energy": -212.78358696,
"energy_per_atom": -8.86598279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.45158696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6300257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.967000Z",
"spacegroup": 15
},
{
"id": "mp-582028",
"created_at": "2022-09-04T14:46:15.370161Z",
"structure_string": "Mn3 Rh1 N1\n1.0\n3.901408 0.000000 0.000000\n0.000000 3.901408 0.000000\n0.000000 0.000000 3.901408\nMn Rh N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Rh",
"N"
],
"chemical_system": "Mn-N-Rh",
"density": 7.877935712963988,
"density_atomic": 0.08419879841565936,
"volume": 59.38327023762011,
"volume_molar": 7.1522882432013395,
"formula_full": "Mn3 Rh1 N1",
"formula_reduced": "Mn3RhN",
"formula_anonymous": "ABC3",
"energy": -44.33152790999999,
"energy_per_atom": -8.866305581999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.97052791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8228608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.584000Z",
"spacegroup": 221
},
{
"id": "mp-1096911",
"created_at": "2022-09-04T14:43:57.494193Z",
"structure_string": "Cr22 N44\n1.0\n16.778028 5.230448 0.000000\n-16.778028 5.230448 0.000000\n0.000000 0.194599 7.988613\nCr N\n22 44\ndirect\n0.917674 0.082326 0.000000 Cr\n0.082326 0.917674 0.000000 Cr\n0.041316 0.346762 0.164654 Cr\n0.346762 0.041316 0.164654 Cr\n0.958684 0.653238 0.835346 Cr\n0.653238 0.958684 0.835346 Cr\n0.764280 0.221806 0.285867 Cr\n0.221806 0.764280 0.285867 Cr\n0.235720 0.778194 0.714133 Cr\n0.778194 0.235720 0.714133 Cr\n0.826606 0.924862 0.367746 Cr\n0.924862 0.826606 0.367746 Cr\n0.173394 0.075138 0.632254 Cr\n0.075138 0.173394 0.632254 Cr\n0.499579 0.895340 0.184119 Cr\n0.895340 0.499579 0.184119 Cr\n0.500421 0.104660 0.815881 Cr\n0.104660 0.500421 0.815881 Cr\n0.538029 0.782533 0.475788 Cr\n0.782533 0.538029 0.475788 Cr\n0.461971 0.217467 0.524212 Cr\n0.217467 0.461971 0.524212 Cr\n0.873912 0.984504 0.163930 N\n0.984504 0.873912 0.163930 N\n0.126088 0.015496 0.836070 N\n0.015496 0.126088 0.836070 N\n0.389508 0.610492 0.500000 N\n0.610492 0.389508 0.500000 N\n0.765684 0.234316 0.500000 N\n0.234316 0.765684 0.500000 N\n0.939979 0.060021 0.500000 N\n0.060021 0.939979 0.500000 N\n0.113449 0.464525 0.010241 N\n0.464525 0.113449 0.010241 N\n0.886551 0.535475 0.989759 N\n0.535475 0.886551 0.989759 N\n0.667845 0.832232 0.407096 N\n0.832232 0.667845 0.407096 N\n0.332155 0.167768 0.592904 N\n0.167768 0.332155 0.592904 N\n0.796157 0.335130 0.199046 N\n0.335130 0.796157 0.199046 N\n0.203843 0.664870 0.800954 N\n0.664870 0.203843 0.800954 N\n0.007101 0.230012 0.080339 N\n0.230012 0.007101 0.080339 N\n0.992899 0.769988 0.919661 N\n0.769988 0.992899 0.919661 N\n0.579338 0.856656 0.665432 N\n0.856656 0.579338 0.665432 N\n0.420662 0.143344 0.334568 N\n0.143344 0.420662 0.334568 N\n0.894321 0.267971 0.229185 N\n0.267971 0.894321 0.229185 N\n0.105679 0.732029 0.770815 N\n0.732029 0.105679 0.770815 N\n0.831249 0.831249 0.399568 N\n0.168751 0.168751 0.600432 N\n0.609401 0.057314 0.225693 N\n0.057314 0.609401 0.225693 N\n0.390599 0.942686 0.774307 N\n0.942686 0.390599 0.774307 N\n0.514451 0.835142 0.330273 N\n0.835142 0.514451 0.330273 N\n0.485549 0.164858 0.669727 N\n0.164858 0.485549 0.669727 N\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 2.0846452125637094,
"density_atomic": 0.0470720111076454,
"volume": 1402.1070790680606,
"volume_molar": 12.793463925364108,
"formula_full": "Cr22 N44",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -585.17781594,
"energy_per_atom": -8.866330544545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.29381594,
"band_gap": 0.0004999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.065000Z",
"spacegroup": 12
},
{
"id": "mp-1212462",
"created_at": "2022-09-04T14:41:46.858515Z",
"structure_string": "Hf10 Mn2 Sb4\n1.0\n0.000000 0.000000 5.582956\n-5.486167 5.486167 2.791478\n-5.486167 -5.486167 2.791478\nHf Mn Sb\n10 2 4\ndirect\n0.069690 0.129528 0.731091 Hf\n0.930310 0.870472 0.268909 Hf\n0.800781 0.268909 0.129528 Hf\n0.430310 0.268909 0.870472 Hf\n0.199219 0.731091 0.870472 Hf\n0.569690 0.731091 0.129528 Hf\n0.699219 0.870472 0.731091 Hf\n0.300781 0.129528 0.268909 Hf\n0.250000 0.500000 0.500000 Hf\n0.750000 0.500000 0.500000 Hf\n0.250000 0.000000 0.000000 Mn\n0.750000 0.000000 0.000000 Mn\n0.164285 0.500000 0.171429 Sb\n0.835715 0.500000 0.828571 Sb\n0.335715 0.828571 0.500000 Sb\n0.664285 0.171429 0.500000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Sb"
],
"chemical_system": "Hf-Mn-Sb",
"density": 11.76860738375275,
"density_atomic": 0.04760885479693023,
"volume": 336.07193595069765,
"volume_molar": 12.649203148630036,
"formula_full": "Hf10 Mn2 Sb4",
"formula_reduced": "Hf5MnSb2",
"formula_anonymous": "AB2C5",
"energy": -141.86151339,
"energy_per_atom": -8.866344586875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.09351339,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2681011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.746000Z",
"spacegroup": 140
}
]
}