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=-is_stable&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=29",
"results": [
{
"id": "mp-13608",
"created_at": "2022-09-04T14:39:34.961755Z",
"structure_string": "Be26 Sb2\n1.0\n0.000000 5.138019 5.138019\n5.138019 0.000000 5.138019\n5.138019 5.138019 0.000000\nBe Sb\n26 2\ndirect\n0.713184 0.932722 0.286816 Be\n0.932722 0.713184 0.067278 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.067278 0.286816 0.932722 Be\n0.786816 0.567278 0.432722 Be\n0.567278 0.786816 0.213184 Be\n0.213184 0.567278 0.786816 Be\n0.786816 0.432722 0.213184 Be\n0.567278 0.432722 0.786816 Be\n0.213184 0.786816 0.432722 Be\n0.932722 0.067278 0.286816 Be\n0.286816 0.932722 0.067278 Be\n0.067278 0.713184 0.286816 Be\n0.067278 0.932722 0.713184 Be\n0.286816 0.713184 0.932722 Be\n0.713184 0.067278 0.932722 Be\n0.713184 0.286816 0.067278 Be\n0.932722 0.286816 0.713184 Be\n0.432722 0.786816 0.567278 Be\n0.432722 0.213184 0.786816 Be\n0.786816 0.213184 0.567278 Be\n0.432722 0.567278 0.213184 Be\n0.213184 0.432722 0.567278 Be\n0.567278 0.213184 0.432722 Be\n0.286816 0.067278 0.713184 Be\n0.750000 0.750000 0.750000 Sb\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Be",
"Sb"
],
"chemical_system": "Be-Sb",
"density": 2.9249033208767368,
"density_atomic": 0.1032145486852925,
"volume": 271.2795856461449,
"volume_molar": 5.834585178841287,
"formula_full": "Be26 Sb2",
"formula_reduced": "Be13Sb",
"formula_anonymous": "AB13",
"energy": -101.2904201,
"energy_per_atom": -3.617515003571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.9064201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.297000Z",
"spacegroup": 226
},
{
"id": "mp-532317",
"created_at": "2022-09-04T14:39:34.971054Z",
"structure_string": "Al20 Ni10 O40\n1.0\n2.887749 4.973535 0.000000\n-2.887749 4.973535 0.000000\n0.000000 3.473870 23.288335\nAl Ni O\n20 10 40\ndirect\n0.928776 0.928776 0.227643 Al\n0.295030 0.799462 0.100583 Al\n0.799462 0.295030 0.100583 Al\n0.529849 0.529849 0.426620 Al\n0.899625 0.400132 0.300050 Al\n0.269016 0.269016 0.173132 Al\n0.400132 0.899625 0.300050 Al\n0.130160 0.130160 0.626300 Al\n0.500106 0.000284 0.499860 Al\n0.870322 0.870322 0.373382 Al\n0.000284 0.500106 0.499860 Al\n0.732604 0.732604 0.824960 Al\n0.100605 0.600644 0.699546 Al\n0.470530 0.470530 0.573085 Al\n0.600644 0.100605 0.699546 Al\n0.699304 0.203939 0.899189 Al\n0.070974 0.070974 0.773216 Al\n0.998662 0.998662 0.002279 Al\n0.203939 0.699304 0.899189 Al\n0.668635 0.668635 0.975803 Al\n0.325694 0.325694 0.025496 Ni\n0.599370 0.599370 0.199735 Ni\n0.799219 0.799219 0.100520 Ni\n0.199996 0.199996 0.400022 Ni\n0.399856 0.399856 0.300148 Ni\n0.800089 0.800089 0.599876 Ni\n0.000093 0.000093 0.499953 Ni\n0.401133 0.401133 0.799979 Ni\n0.600253 0.600253 0.699709 Ni\n0.202639 0.202639 0.899390 Ni\n0.686698 0.146270 0.050896 O\n0.146270 0.686698 0.050896 O\n0.955643 0.955643 0.150027 O\n0.128175 0.128175 0.053553 O\n0.258117 0.760810 0.253559 O\n0.451334 0.451334 0.145243 O\n0.639762 0.639762 0.053222 O\n0.760810 0.258117 0.253559 O\n0.436028 0.942444 0.146381 O\n0.558433 0.558433 0.348061 O\n0.745345 0.745345 0.254290 O\n0.942444 0.436028 0.146381 O\n0.857404 0.361720 0.453369 O\n0.053455 0.053455 0.346400 O\n0.241156 0.241156 0.252238 O\n0.361720 0.857404 0.453369 O\n0.038226 0.542349 0.346993 O\n0.158866 0.158866 0.547669 O\n0.346605 0.346605 0.453938 O\n0.542349 0.038226 0.346993 O\n0.457338 0.962077 0.653146 O\n0.653610 0.653610 0.546316 O\n0.962077 0.457338 0.653146 O\n0.841331 0.841331 0.452372 O\n0.638467 0.142363 0.546880 O\n0.759854 0.759854 0.746637 O\n0.947158 0.947158 0.653589 O\n0.142363 0.638467 0.546880 O\n0.254069 0.254069 0.746351 O\n0.055690 0.565579 0.852705 O\n0.441470 0.441470 0.652190 O\n0.238697 0.742838 0.746843 O\n0.565579 0.055690 0.852705 O\n0.366483 0.366483 0.940459 O\n0.552346 0.552346 0.852946 O\n0.742838 0.238697 0.746843 O\n0.858610 0.858610 0.949683 O\n0.042039 0.042039 0.852652 O\n0.848871 0.329003 0.950444 O\n0.329003 0.848871 0.950444 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.385102071596914,
"density_atomic": 0.10464174756038469,
"volume": 668.949072736058,
"volume_molar": 5.755007824697171,
"formula_full": "Al20 Ni10 O40",
"formula_reduced": "Al2NiO4",
"formula_anonymous": "AB2C4",
"energy": -526.55362687,
"energy_per_atom": -7.522194669571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.66362687,
"band_gap": 3.2249,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0005094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.102000Z",
"spacegroup": 8
},
{
"id": "mp-1026691",
"created_at": "2022-09-04T14:39:34.975151Z",
"structure_string": "Ba1 Na1 Mg14\n1.0\n6.766417 -0.000000 0.000000\n-3.383208 5.859888 0.000000\n-0.000000 0.000000 10.506474\nBa Na Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Ba\n0.166667 0.333333 0.125000 Na\n0.167093 0.833546 0.125000 Mg\n0.178760 0.839379 0.625000 Mg\n0.666454 0.332907 0.125000 Mg\n0.660621 0.321240 0.625000 Mg\n0.666454 0.833546 0.125000 Mg\n0.660621 0.839379 0.625000 Mg\n0.341010 0.158990 0.365737 Mg\n0.341010 0.158990 0.884263 Mg\n0.341010 0.682021 0.365737 Mg\n0.341010 0.682021 0.884263 Mg\n0.817979 0.158990 0.365737 Mg\n0.817979 0.158990 0.884263 Mg\n0.833333 0.666667 0.378182 Mg\n0.833333 0.666667 0.871818 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Na",
"Mg"
],
"chemical_system": "Ba-Mg-Na",
"density": 1.995369822754721,
"density_atomic": 0.03840740085822443,
"volume": 416.58637768959613,
"volume_molar": 15.679636282157947,
"formula_full": "Ba1 Na1 Mg14",
"formula_reduced": "BaNaMg14",
"formula_anonymous": "ABC14",
"energy": -24.21103811,
"energy_per_atom": -1.513189881875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.21103811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.443000Z",
"spacegroup": 187
},
{
"id": "mp-1007862",
"created_at": "2022-09-04T14:39:34.978557Z",
"structure_string": "Fe3 Ni1\n1.0\n-1.763706 1.763706 3.730619\n1.763706 -1.763706 3.730619\n1.763706 1.763706 -3.730619\nFe Ni\n3 1\ndirect\n0.500000 0.500000 0.000000 Fe\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Fe",
"Ni"
],
"chemical_system": "Fe-Ni",
"density": 8.092877146430878,
"density_atomic": 0.08617210809259343,
"volume": 46.4187320995087,
"volume_molar": 6.988503465099294,
"formula_full": "Fe3 Ni1",
"formula_reduced": "Fe3Ni",
"formula_anonymous": "AB3",
"energy": -31.01914287,
"energy_per_atom": -7.7547857175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.01914287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1735649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.047000Z",
"spacegroup": 139
},
{
"id": "mp-29143",
"created_at": "2022-09-04T14:39:34.985364Z",
"structure_string": "Na24 V8 S32\n1.0\n13.587837 0.000000 0.000000\n0.000000 13.587837 0.000000\n0.000000 0.000000 8.010027\nNa V S\n24 8 32\ndirect\n0.000000 0.500000 0.574240 Na\n0.500000 0.000000 0.425760 Na\n0.500000 0.000000 0.925760 Na\n0.000000 0.500000 0.074240 Na\n0.500000 0.500000 0.712307 Na\n0.500000 0.500000 0.287693 Na\n0.000000 0.000000 0.787693 Na\n0.000000 0.000000 0.212307 Na\n0.755696 0.455150 0.853750 Na\n0.544850 0.755696 0.146250 Na\n0.455150 0.244304 0.146250 Na\n0.244304 0.544850 0.853750 Na\n0.255696 0.044850 0.646250 Na\n0.744304 0.955150 0.646250 Na\n0.955150 0.255696 0.353750 Na\n0.044850 0.744304 0.353750 Na\n0.753530 0.200089 0.936288 Na\n0.799911 0.753530 0.063712 Na\n0.200089 0.246470 0.063712 Na\n0.246470 0.799911 0.936288 Na\n0.253530 0.299911 0.563712 Na\n0.746470 0.700089 0.563712 Na\n0.700089 0.253530 0.436288 Na\n0.299911 0.746470 0.436288 Na\n0.011161 0.261555 0.779550 V\n0.238445 0.488839 0.279550 V\n0.761555 0.511161 0.279550 V\n0.488839 0.761555 0.720450 V\n0.511161 0.238445 0.720450 V\n0.988839 0.738445 0.779550 V\n0.261555 0.988839 0.220450 V\n0.738445 0.011161 0.220450 V\n0.607809 0.113230 0.681554 S\n0.161747 0.920479 0.395848 S\n0.838253 0.079521 0.395848 S\n0.920479 0.838253 0.604152 S\n0.079521 0.161747 0.604152 S\n0.420479 0.661747 0.895848 S\n0.338253 0.420479 0.104152 S\n0.661747 0.579521 0.104152 S\n0.686568 0.491219 0.512903 S\n0.508781 0.686568 0.487097 S\n0.491219 0.313432 0.487097 S\n0.313432 0.508781 0.512903 S\n0.186568 0.008781 0.987097 S\n0.813432 0.991219 0.987097 S\n0.991219 0.186568 0.012903 S\n0.008781 0.813432 0.012903 S\n0.870904 0.309920 0.678287 S\n0.690080 0.870904 0.321713 S\n0.309920 0.129096 0.321713 S\n0.129096 0.690080 0.678287 S\n0.386770 0.892191 0.181554 S\n0.629096 0.809920 0.821713 S\n0.809920 0.370904 0.178287 S\n0.190080 0.629096 0.178287 S\n0.579521 0.338253 0.895848 S\n0.886770 0.607809 0.318446 S\n0.113230 0.392191 0.318446 S\n0.392191 0.886770 0.681554 S\n0.107809 0.386770 0.818446 S\n0.892191 0.613230 0.818446 S\n0.613230 0.107809 0.181554 S\n0.370904 0.190080 0.821713 S\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"V",
"S"
],
"chemical_system": "Na-S-V",
"density": 2.2292313502622543,
"density_atomic": 0.04327582312962008,
"volume": 1478.8857928434247,
"volume_molar": 13.915716269480164,
"formula_full": "Na24 V8 S32",
"formula_reduced": "Na3VS4",
"formula_anonymous": "AB3C4",
"energy": -319.56968728,
"energy_per_atom": -4.99327636375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.47368728,
"band_gap": 1.23,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.859000Z",
"spacegroup": 114
},
{
"id": "mp-774692",
"created_at": "2022-09-04T14:39:34.991197Z",
"structure_string": "Na15 Mn6 P6 C6 O42\n1.0\n6.732050 0.000000 0.000000\n-0.027787 9.013724 0.000000\n-0.047118 -0.210132 15.718382\nNa Mn P C O\n15 6 6 6 42\ndirect\n0.240911 0.915085 0.583161 Na\n0.240382 0.913496 0.260281 Na\n0.007419 0.743690 0.751785 Na\n0.493483 0.743376 0.750424 Na\n0.489632 0.736605 0.418035 Na\n0.003022 0.757627 0.077962 Na\n0.498654 0.758142 0.077147 Na\n0.501424 0.241335 0.922361 Na\n0.998545 0.241676 0.922337 Na\n0.502745 0.260265 0.583231 Na\n0.996573 0.260977 0.584089 Na\n0.507940 0.256975 0.247780 Na\n0.991340 0.256753 0.246535 Na\n0.750578 0.083434 0.746988 Na\n0.759311 0.070681 0.414420 Na\n0.750372 0.642974 0.926229 Mn\n0.755647 0.646744 0.588889 Mn\n0.757669 0.646682 0.264389 Mn\n0.250046 0.356727 0.740685 Mn\n0.247757 0.357584 0.405945 Mn\n0.252104 0.356667 0.073128 Mn\n0.250267 0.580698 0.902220 P\n0.251787 0.583765 0.568845 P\n0.251677 0.582208 0.230133 P\n0.749989 0.418080 0.766855 P\n0.747396 0.412530 0.430574 P\n0.751155 0.423309 0.100175 P\n0.750139 0.929619 0.906598 C\n0.745443 0.942734 0.579055 C\n0.746598 0.932570 0.243813 C\n0.250005 0.064478 0.753512 C\n0.253776 0.064477 0.422927 C\n0.250223 0.070711 0.094222 C\n0.251053 0.922907 0.754405 O\n0.267205 0.923664 0.425566 O\n0.250794 0.930279 0.096406 O\n0.750930 0.856129 0.978285 O\n0.754389 0.879660 0.653375 O\n0.742389 0.858689 0.316258 O\n0.750059 0.848001 0.837475 O\n0.734166 0.860140 0.511184 O\n0.750629 0.851992 0.175376 O\n0.062062 0.669148 0.929192 O\n0.439102 0.669401 0.929380 O\n0.068821 0.676970 0.595893 O\n0.436192 0.679008 0.594180 O\n0.065946 0.678605 0.247686 O\n0.435027 0.677744 0.255832 O\n0.249985 0.562540 0.802957 O\n0.750121 0.570149 0.723233 O\n0.256855 0.554374 0.470845 O\n0.739607 0.565257 0.387766 O\n0.258860 0.552979 0.130434 O\n0.750682 0.576628 0.057321 O\n0.250186 0.423940 0.942720 O\n0.750028 0.444900 0.866945 O\n0.251459 0.430262 0.612768 O\n0.750345 0.433993 0.529372 O\n0.247989 0.430821 0.274759 O\n0.751149 0.447599 0.200244 O\n0.566611 0.321400 0.743185 O\n0.933067 0.322003 0.743426 O\n0.563884 0.314436 0.405321 O\n0.932740 0.320091 0.403257 O\n0.563537 0.331043 0.075549 O\n0.939131 0.332598 0.075803 O\n0.249712 0.148445 0.821277 O\n0.245632 0.147050 0.491870 O\n0.249979 0.152521 0.163218 O\n0.249086 0.132733 0.679551 O\n0.246544 0.132485 0.349277 O\n0.249836 0.144999 0.022456 O\n0.749575 0.070521 0.904176 O\n0.749780 0.086402 0.573801 O\n0.748749 0.073966 0.247046 O\n",
"nsites": 75,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.79312592349314,
"density_atomic": 0.07863245508260605,
"volume": 953.8046334838455,
"volume_molar": 7.658594347173235,
"formula_full": "Na15 Mn6 P6 C6 O42",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -545.58209231,
"energy_per_atom": -7.2744278974666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.72009231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.3003699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.525000Z",
"spacegroup": 1
},
{
"id": "mp-1215290",
"created_at": "2022-09-04T14:39:35.129502Z",
"structure_string": "Zr2 Nb2 Fe8\n1.0\n-2.462139 -4.264831 0.000139\n-2.462139 4.264831 -0.000139\n0.000000 0.000255 -8.046502\nZr Nb Fe\n2 2 8\ndirect\n0.333390 0.666610 0.066580 Zr\n0.666610 0.333390 0.933420 Zr\n0.666666 0.333334 0.555765 Nb\n0.333334 0.666666 0.444235 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.167729 0.335600 0.744596 Fe\n0.167786 0.832214 0.744433 Fe\n0.664400 0.832271 0.744596 Fe\n0.832271 0.664400 0.255404 Fe\n0.832214 0.167786 0.255567 Fe\n0.335600 0.167729 0.255404 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Fe"
],
"chemical_system": "Fe-Nb-Zr",
"density": 8.008778013930538,
"density_atomic": 0.07101167121016676,
"volume": 168.98630599024625,
"volume_molar": 8.480494343214117,
"formula_full": "Zr2 Nb2 Fe8",
"formula_reduced": "ZrNbFe4",
"formula_anonymous": "ABC4",
"energy": -107.24706881999998,
"energy_per_atom": -8.937255734999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.24706881999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2901729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.665000Z",
"spacegroup": 164
},
{
"id": "mp-559551",
"created_at": "2022-09-04T14:39:34.992224Z",
"structure_string": "Cu16 Bi16 S36\n1.0\n3.949214 0.000000 0.000000\n0.000000 11.644218 0.000000\n0.000000 0.000000 31.965789\nCu Bi S\n16 16 36\ndirect\n0.250000 0.426740 0.304512 Cu\n0.750000 0.836381 0.306761 Cu\n0.250000 0.073260 0.804512 Cu\n0.750000 0.905640 0.016122 Cu\n0.250000 0.163619 0.693239 Cu\n0.250000 0.881736 0.364182 Cu\n0.750000 0.594360 0.516122 Cu\n0.250000 0.094360 0.983878 Cu\n0.750000 0.663619 0.806761 Cu\n0.750000 0.926740 0.195488 Cu\n0.750000 0.381736 0.135818 Cu\n0.750000 0.118264 0.635818 Cu\n0.250000 0.336381 0.193239 Cu\n0.750000 0.573260 0.695488 Cu\n0.250000 0.405641 0.483878 Cu\n0.250000 0.618264 0.864182 Cu\n0.250000 0.356388 0.779288 Bi\n0.750000 0.228621 0.391741 Bi\n0.750000 0.643612 0.220712 Bi\n0.250000 0.143612 0.279288 Bi\n0.250000 0.096662 0.089228 Bi\n0.750000 0.130418 0.528327 Bi\n0.250000 0.403338 0.589228 Bi\n0.250000 0.728621 0.108259 Bi\n0.750000 0.596662 0.410772 Bi\n0.750000 0.856388 0.720712 Bi\n0.750000 0.903338 0.910772 Bi\n0.750000 0.369582 0.028327 Bi\n0.250000 0.771379 0.608259 Bi\n0.750000 0.271379 0.891741 Bi\n0.250000 0.869582 0.471673 Bi\n0.250000 0.630418 0.971673 Bi\n0.250000 0.012804 0.736463 S\n0.750000 0.319341 0.315609 S\n0.250000 0.075828 0.357211 S\n0.250000 0.326851 0.097546 S\n0.250000 0.424172 0.857211 S\n0.250000 0.870207 0.979606 S\n0.750000 0.888135 0.086647 S\n0.250000 0.116562 0.469777 S\n0.750000 0.180659 0.815609 S\n0.250000 0.383438 0.969777 S\n0.750000 0.924172 0.642789 S\n0.750000 0.616562 0.030223 S\n0.250000 0.388135 0.413353 S\n0.750000 0.575828 0.142789 S\n0.750000 0.512804 0.763537 S\n0.250000 0.756047 0.810164 S\n0.750000 0.370207 0.520394 S\n0.750000 0.089347 0.153314 S\n0.250000 0.910653 0.846686 S\n0.750000 0.256047 0.689836 S\n0.750000 0.883438 0.530223 S\n0.750000 0.243953 0.189836 S\n0.750000 0.611865 0.586647 S\n0.750000 0.673149 0.902454 S\n0.250000 0.589347 0.346686 S\n0.750000 0.987196 0.263537 S\n0.250000 0.743953 0.310164 S\n0.250000 0.111865 0.913353 S\n0.250000 0.819341 0.184391 S\n0.250000 0.680659 0.684391 S\n0.250000 0.629793 0.479606 S\n0.250000 0.487196 0.236463 S\n0.750000 0.826851 0.402454 S\n0.250000 0.173149 0.597546 S\n0.750000 0.129793 0.020394 S\n0.750000 0.410653 0.653314 S\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cu",
"Bi",
"S"
],
"chemical_system": "Bi-Cu-S",
"density": 6.229733656353656,
"density_atomic": 0.046259665570376154,
"volume": 1469.9630695892008,
"volume_molar": 13.01812428980565,
"formula_full": "Cu16 Bi16 S36",
"formula_reduced": "Cu4Bi4S9",
"formula_anonymous": "A4B4C9",
"energy": -312.96562441000003,
"energy_per_atom": -4.602435653088236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.85762441,
"band_gap": 0.4383999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.205000Z",
"spacegroup": 62
},
{
"id": "mp-1229215",
"created_at": "2022-09-04T14:39:34.995508Z",
"structure_string": "Al22 O36\n1.0\n22.860096 0.000000 0.000000\n0.000000 5.651388 0.000000\n0.000000 2.820728 4.910084\nAl O\n22 36\ndirect\n0.524661 0.333297 0.333661 Al\n0.475339 0.666703 0.666339 Al\n0.024661 0.666703 0.666339 Al\n0.975339 0.333297 0.333661 Al\n0.606773 0.832649 0.333840 Al\n0.606866 0.832886 0.832484 Al\n0.606996 0.334723 0.832056 Al\n0.393227 0.167351 0.666160 Al\n0.393134 0.167114 0.167516 Al\n0.393004 0.665277 0.167944 Al\n0.106773 0.167351 0.666160 Al\n0.106866 0.167114 0.167516 Al\n0.106996 0.665277 0.167944 Al\n0.893227 0.832649 0.333840 Al\n0.893134 0.832886 0.832484 Al\n0.893004 0.334723 0.832056 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.675397 0.331956 0.331666 Al\n0.324603 0.668044 0.668334 Al\n0.175397 0.668044 0.668334 Al\n0.824603 0.331956 0.331666 Al\n0.640445 0.999999 0.000417 O\n0.359555 0.000001 0.999583 O\n0.140445 0.000001 0.999583 O\n0.859555 0.999999 0.000417 O\n0.549534 0.157815 0.684799 O\n0.549352 0.157283 0.157552 O\n0.549437 0.685087 0.157824 O\n0.450466 0.842185 0.315201 O\n0.450648 0.842717 0.842448 O\n0.450563 0.314913 0.842176 O\n0.049534 0.842185 0.315201 O\n0.049352 0.842717 0.842448 O\n0.049437 0.314913 0.842176 O\n0.950466 0.157815 0.684799 O\n0.950648 0.157283 0.157552 O\n0.950563 0.685087 0.157824 O\n0.555629 0.666385 0.666239 O\n0.444371 0.333615 0.333761 O\n0.055629 0.333615 0.333761 O\n0.944371 0.666385 0.666239 O\n0.644453 0.501274 0.998037 O\n0.645172 0.501255 0.500852 O\n0.644473 0.996654 0.501887 O\n0.355547 0.498726 0.001963 O\n0.354828 0.498745 0.499148 O\n0.355527 0.003346 0.498113 O\n0.144453 0.498726 0.001963 O\n0.145172 0.498745 0.499148 O\n0.144473 0.003346 0.498113 O\n0.855547 0.501274 0.998037 O\n0.854828 0.501255 0.500852 O\n0.855527 0.996654 0.501887 O\n0.750000 0.709403 0.589451 O\n0.250000 0.290597 0.410549 O\n0.750000 0.318056 0.325406 O\n0.250000 0.681944 0.674594 O\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0616395232687426,
"density_atomic": 0.09143361623877765,
"volume": 634.3399986339136,
"volume_molar": 6.586353037020062,
"formula_full": "Al22 O36",
"formula_reduced": "Al11O18",
"formula_anonymous": "A11B18",
"energy": -442.1652218,
"energy_per_atom": -7.623538306896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -417.4332218,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.469000Z",
"spacegroup": 11
},
{
"id": "mp-1009230",
"created_at": "2022-09-04T14:39:34.997239Z",
"structure_string": "Nd1 As1\n1.0\n3.883810 0.000000 0.000000\n0.000000 3.883810 0.000000\n0.000000 0.000000 3.276625\nNd As\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Nd",
"As"
],
"chemical_system": "As-Nd",
"density": 7.363339608923688,
"density_atomic": 0.040465722961245225,
"volume": 49.42454634791616,
"volume_molar": 14.882078755314753,
"formula_full": "Nd1 As1",
"formula_reduced": "NdAs",
"formula_anonymous": "AB",
"energy": -11.567198,
"energy_per_atom": -5.783599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.567198,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.932000Z",
"spacegroup": 123
},
{
"id": "mp-1228881",
"created_at": "2022-09-04T14:39:35.020313Z",
"structure_string": "Cs2 Mn2 Cu2 F12\n1.0\n-3.603916 3.889584 5.266318\n3.603916 -3.889584 5.266318\n3.603916 3.889584 -5.266318\nCs Mn Cu F\n2 2 2 12\ndirect\n0.873491 0.623491 0.250000 Cs\n0.126509 0.376509 0.750000 Cs\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.823192 0.073192 0.750000 F\n0.434149 0.684149 0.750000 F\n0.827180 0.690959 0.757087 F\n0.433872 0.070093 0.742913 F\n0.827180 0.070093 0.136221 F\n0.433872 0.690959 0.363779 F\n0.176808 0.926808 0.250000 F\n0.565851 0.315851 0.250000 F\n0.172820 0.309041 0.242913 F\n0.566128 0.929907 0.257087 F\n0.172820 0.929907 0.863779 F\n0.566128 0.309041 0.636221 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Mn",
"Cu",
"F"
],
"chemical_system": "Cs-Cu-F-Mn",
"density": 4.109404372917035,
"density_atomic": 0.06095756620000024,
"volume": 295.2873797641863,
"volume_molar": 9.879234253286143,
"formula_full": "Cs2 Mn2 Cu2 F12",
"formula_reduced": "CsMnCuF6",
"formula_anonymous": "ABCD6",
"energy": -97.34111123,
"energy_per_atom": -5.407839512777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.46111123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.6148397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.464000Z",
"spacegroup": 74
},
{
"id": "mp-759940",
"created_at": "2022-09-04T14:39:33.966618Z",
"structure_string": "Li10 V8 O24 F2\n1.0\n10.144244 0.000000 0.000000\n0.000000 4.693090 0.000000\n0.000000 4.606101 10.018057\nLi V O F\n10 8 24 2\ndirect\n0.156132 0.300294 0.137327 Li\n0.500000 0.000000 0.500000 Li\n0.138081 0.621048 0.840847 Li\n0.656132 0.699706 0.362673 Li\n0.638081 0.378952 0.659153 Li\n0.000000 0.000000 0.000000 Li\n0.361919 0.621048 0.340847 Li\n0.343868 0.300294 0.637327 Li\n0.861919 0.378952 0.159153 Li\n0.843868 0.699706 0.862673 Li\n0.158136 0.965974 0.480137 V\n0.485431 0.612565 0.838590 V\n0.658136 0.034026 0.019863 V\n0.014569 0.612565 0.338590 V\n0.985431 0.387435 0.661410 V\n0.341864 0.965974 0.980137 V\n0.514569 0.387435 0.161410 V\n0.841864 0.034026 0.519863 V\n0.478229 0.088203 0.307163 O\n0.697166 0.888476 0.495809 O\n0.690077 0.225258 0.127019 O\n0.960292 0.789458 0.461588 O\n0.893042 0.660157 0.698321 O\n0.649232 0.392443 0.859423 O\n0.460292 0.210542 0.038412 O\n0.190077 0.774742 0.372981 O\n0.149232 0.607557 0.640577 O\n0.393042 0.339843 0.801679 O\n0.978229 0.911797 0.192837 O\n0.197166 0.111524 0.004191 O\n0.802834 0.888476 0.995809 O\n0.021771 0.088203 0.807163 O\n0.606958 0.660157 0.198321 O\n0.850768 0.392443 0.359423 O\n0.809923 0.225258 0.627019 O\n0.539708 0.789458 0.961588 O\n0.350768 0.607557 0.140577 O\n0.106958 0.339843 0.301679 O\n0.039708 0.210542 0.538412 O\n0.309923 0.774742 0.872981 O\n0.302834 0.111524 0.504191 O\n0.521771 0.911797 0.692837 O\n0.000000 0.500000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.12975398790004,
"density_atomic": 0.09225514770671449,
"volume": 476.93815568838556,
"volume_molar": 6.527701607659665,
"formula_full": "Li10 V8 O24 F2",
"formula_reduced": "Li5V4O12F",
"formula_anonymous": "AB4C5D12",
"energy": -321.82405651,
"energy_per_atom": -7.3141831024999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.81205651,
"band_gap": 2.2269,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.040000Z",
"spacegroup": 14
}
]
}