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=band_gap&page=25",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=23",
"results": [
{
"id": "mp-1220117",
"created_at": "2022-09-04T14:39:06.526441Z",
"structure_string": "Nd1 U1 Te6\n1.0\n2.197416 -12.908473 0.000000\n2.197416 12.908473 0.000000\n0.000000 0.000000 4.391633\nNd U Te\n1 1 6\ndirect\n0.169147 0.830853 0.000000 Nd\n0.833419 0.166581 0.500000 U\n0.570954 0.429046 0.000000 Te\n0.423820 0.576180 0.500000 Te\n0.298441 0.701559 0.000000 Te\n0.709680 0.290320 0.500000 Te\n0.923769 0.076231 0.000000 Te\n0.070770 0.929230 0.500000 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Nd",
"U",
"Te"
],
"chemical_system": "Nd-Te-U",
"density": 7.65066099807612,
"density_atomic": 0.032110480056248454,
"volume": 249.13984424979847,
"volume_molar": 18.754440137459536,
"formula_full": "Nd1 U1 Te6",
"formula_reduced": "NdUTe6",
"formula_anonymous": "ABC6",
"energy": -43.5638197,
"energy_per_atom": -5.4454774625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.0318197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5507295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.953000Z",
"spacegroup": 38
},
{
"id": "mp-795937",
"created_at": "2022-09-04T14:39:07.170081Z",
"structure_string": "Li8 Mo2 O10\n1.0\n5.134602 0.000000 0.000000\n-1.022516 5.078603 0.000000\n-1.600848 -2.843423 7.099979\nLi Mo O\n8 2 10\ndirect\n0.826676 0.210190 0.297971 Li\n0.173324 0.789810 0.702029 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.412701 0.597713 0.902376 Li\n0.587299 0.402287 0.097624 Li\n0.086248 0.393927 0.609993 Li\n0.913752 0.606073 0.390007 Li\n0.327433 0.213671 0.782715 Mo\n0.672567 0.786329 0.217285 Mo\n0.884455 0.918916 0.844953 O\n0.115545 0.081084 0.155047 O\n0.379075 0.896889 0.335770 O\n0.620925 0.103111 0.664230 O\n0.048206 0.739708 0.042041 O\n0.951794 0.260292 0.957959 O\n0.720337 0.486913 0.751096 O\n0.279663 0.513087 0.248904 O\n0.478140 0.333427 0.427248 O\n0.521860 0.666573 0.572752 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 3.653962950205001,
"density_atomic": 0.10802440452213653,
"volume": 185.14334875043508,
"volume_molar": 5.5747965347644515,
"formula_full": "Li8 Mo2 O10",
"formula_reduced": "Li4MoO5",
"formula_anonymous": "AB4C5",
"energy": -64.95355925,
"energy_per_atom": -3.2476779625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.89955925000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4069219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.029000Z",
"spacegroup": 2
},
{
"id": "mp-1208847",
"created_at": "2022-09-04T14:39:06.527520Z",
"structure_string": "Sr4 Ti10 Al34 O76\n1.0\n5.576042 11.444287 0.000000\n-5.576042 11.444287 0.000000\n0.000000 1.428470 9.747179\nSr Ti Al O\n4 10 34 76\ndirect\n0.186346 0.922645 0.562793 Sr\n0.813654 0.077355 0.437207 Sr\n0.077355 0.813654 0.937207 Sr\n0.922645 0.186346 0.062793 Sr\n0.892542 0.107458 0.750000 Ti\n0.107458 0.892542 0.250000 Ti\n0.567786 0.810409 0.869722 Ti\n0.432214 0.189591 0.130278 Ti\n0.189591 0.432214 0.630278 Ti\n0.810409 0.567786 0.369722 Ti\n0.778341 0.015765 0.134274 Ti\n0.221659 0.984235 0.865726 Ti\n0.984235 0.221659 0.365726 Ti\n0.015765 0.778341 0.634274 Ti\n0.528662 0.265667 0.613059 Al\n0.471338 0.734333 0.386941 Al\n0.734333 0.471338 0.886941 Al\n0.265667 0.528662 0.113059 Al\n0.653720 0.133536 0.866670 Al\n0.346280 0.866464 0.133330 Al\n0.866464 0.346280 0.633330 Al\n0.133536 0.653720 0.366670 Al\n0.622094 0.377906 0.750000 Al\n0.377906 0.622094 0.250000 Al\n0.348332 0.596177 0.585049 Al\n0.651668 0.403823 0.414951 Al\n0.403823 0.651668 0.914951 Al\n0.596177 0.348332 0.085049 Al\n0.394835 0.149495 0.819018 Al\n0.605165 0.850505 0.180982 Al\n0.850505 0.605165 0.680982 Al\n0.149495 0.394835 0.319018 Al\n0.801451 0.805022 0.910589 Al\n0.198549 0.194978 0.089411 Al\n0.194978 0.198549 0.589411 Al\n0.805022 0.801451 0.410589 Al\n0.457717 0.932580 0.591519 Al\n0.542283 0.067420 0.408481 Al\n0.067420 0.542283 0.908481 Al\n0.932580 0.457717 0.091519 Al\n0.675811 0.937566 0.655218 Al\n0.324189 0.062434 0.344782 Al\n0.062434 0.324189 0.844782 Al\n0.937566 0.675811 0.155218 Al\n0.589839 0.615534 0.633589 Al\n0.410161 0.384466 0.366411 Al\n0.384466 0.410161 0.866411 Al\n0.615534 0.589839 0.133589 Al\n0.273447 0.022809 0.690436 O\n0.726553 0.977191 0.309564 O\n0.977191 0.726553 0.809564 O\n0.022808 0.273447 0.190436 O\n0.568507 0.326705 0.918259 O\n0.431493 0.673295 0.081741 O\n0.673295 0.431493 0.581741 O\n0.326705 0.568507 0.418259 O\n0.819512 0.071100 0.919373 O\n0.180488 0.928900 0.080627 O\n0.928900 0.180488 0.580627 O\n0.071100 0.819512 0.419373 O\n0.716800 0.971175 0.808615 O\n0.283200 0.028825 0.191385 O\n0.028825 0.283200 0.691385 O\n0.971175 0.716800 0.308615 O\n0.688381 0.207103 0.696002 O\n0.311619 0.792897 0.303998 O\n0.792897 0.311619 0.803998 O\n0.207103 0.688381 0.196002 O\n0.625121 0.897593 0.506200 O\n0.374879 0.102407 0.493800 O\n0.102407 0.374879 0.993800 O\n0.897593 0.625121 0.006200 O\n0.430319 0.672720 0.555468 O\n0.569681 0.327280 0.444532 O\n0.327280 0.569681 0.944532 O\n0.672720 0.430319 0.055468 O\n0.748343 0.759913 0.763966 O\n0.251657 0.240087 0.236034 O\n0.240087 0.251657 0.736034 O\n0.759913 0.748343 0.263966 O\n0.360019 0.353671 0.547356 O\n0.639981 0.646329 0.452644 O\n0.646329 0.639981 0.952644 O\n0.353671 0.360019 0.047356 O\n0.283227 0.808931 0.836034 O\n0.716773 0.191069 0.163966 O\n0.191069 0.716773 0.663966 O\n0.808931 0.283227 0.336034 O\n0.477623 0.228487 0.797084 O\n0.522377 0.771513 0.202916 O\n0.771513 0.522377 0.702916 O\n0.228487 0.477623 0.297084 O\n0.604758 0.103427 0.046124 O\n0.395242 0.896573 0.953876 O\n0.896573 0.395242 0.453876 O\n0.103427 0.604758 0.546124 O\n0.598924 0.103182 0.552559 O\n0.401076 0.896818 0.447441 O\n0.896818 0.401076 0.947441 O\n0.103182 0.598924 0.052559 O\n0.845502 0.853119 0.555137 O\n0.154498 0.146881 0.444863 O\n0.146881 0.154498 0.944863 O\n0.853119 0.845502 0.055137 O\n0.502290 0.990007 0.743774 O\n0.497710 0.009993 0.256226 O\n0.009993 0.497710 0.756226 O\n0.990007 0.502290 0.243774 O\n0.637060 0.854763 0.000388 O\n0.362940 0.145237 0.999612 O\n0.145237 0.362940 0.499612 O\n0.854763 0.637060 0.500388 O\n0.954720 0.957260 0.164729 O\n0.045280 0.042740 0.835271 O\n0.042740 0.045280 0.335271 O\n0.957260 0.954720 0.664729 O\n0.533343 0.774565 0.697824 O\n0.466657 0.225435 0.302176 O\n0.225435 0.466657 0.802176 O\n0.774565 0.533343 0.197824 O\n0.451644 0.443470 0.692679 O\n0.548356 0.556530 0.307321 O\n0.556530 0.548356 0.807321 O\n0.443470 0.451644 0.192679 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-O-Sr-Ti",
"density": 3.9543975505535762,
"density_atomic": 0.09967769143278356,
"volume": 1244.0095493545605,
"volume_molar": 6.041613397578492,
"formula_full": "Sr4 Ti10 Al34 O76",
"formula_reduced": "Sr2Ti5Al17O38",
"formula_anonymous": "A2B5C17D38",
"energy": -1014.24468604,
"energy_per_atom": -8.179392629354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -962.03268604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9955599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.793000Z",
"spacegroup": 15
},
{
"id": "mp-867771",
"created_at": "2022-09-04T14:39:07.039170Z",
"structure_string": "Ta1 Cu1 Rh2\n1.0\n0.000000 3.078183 3.078183\n3.078183 0.000000 3.078183\n3.078183 3.078183 0.000000\nTa Cu Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"Rh"
],
"chemical_system": "Cu-Rh-Ta",
"density": 12.818654707261496,
"density_atomic": 0.06857197996845384,
"volume": 58.33286426671912,
"volume_molar": 8.782217988703918,
"formula_full": "Ta1 Cu1 Rh2",
"formula_reduced": "TaCuRh2",
"formula_anonymous": "ABC2",
"energy": -32.45097387,
"energy_per_atom": -8.1127434675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.45097387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.905000Z",
"spacegroup": 225
},
{
"id": "mp-1226077",
"created_at": "2022-09-04T14:39:07.768843Z",
"structure_string": "Co1 Au4\n1.0\n11.696168 -1.452774 0.000000\n11.696168 1.452774 0.000000\n11.515720 0.000000 2.509800\nCo Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.606668 0.606668 0.606668 Au\n0.202283 0.202283 0.202283 Au\n0.797717 0.797717 0.797717 Au\n0.393332 0.393332 0.393332 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Au"
],
"chemical_system": "Au-Co",
"density": 16.48613714694845,
"density_atomic": 0.05862181184682039,
"volume": 85.29248487005263,
"volume_molar": 10.272866993152547,
"formula_full": "Co1 Au4",
"formula_reduced": "CoAu4",
"formula_anonymous": "AB4",
"energy": -19.44592114,
"energy_per_atom": -3.889184228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.44592114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.770476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.567000Z",
"spacegroup": 166
},
{
"id": "mp-1226618",
"created_at": "2022-09-04T14:39:07.778363Z",
"structure_string": "Ce1 Al1 Ga1\n1.0\n0.000000 0.000000 -4.102936\n-2.176444 -3.769002 0.000000\n-2.176412 3.768983 0.000000\nCe Al Ga\n1 1 1\ndirect\n0.000000 0.999968 0.000007 Ce\n0.500000 0.333301 0.666649 Al\n0.500000 0.666631 0.333344 Ga\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Ga"
],
"chemical_system": "Al-Ce-Ga",
"density": 5.842169403352365,
"density_atomic": 0.044568389267540615,
"volume": 67.31228229925992,
"volume_molar": 13.512134629433321,
"formula_full": "Ce1 Al1 Ga1",
"formula_reduced": "CeAlGa",
"formula_anonymous": "ABC",
"energy": -14.18326541,
"energy_per_atom": -4.727755136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.18326541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0613848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.667000Z",
"spacegroup": 187
},
{
"id": "mp-569120",
"created_at": "2022-09-04T14:39:07.409159Z",
"structure_string": "Nd1 Pt3\n1.0\n4.208141 0.000000 0.000000\n0.000000 4.208141 0.000000\n0.000000 0.000000 4.208141\nNd Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"Pt"
],
"chemical_system": "Nd-Pt",
"density": 16.255486527455492,
"density_atomic": 0.05367711209383505,
"volume": 74.51965733565257,
"volume_molar": 11.219196646556659,
"formula_full": "Nd1 Pt3",
"formula_reduced": "NdPt3",
"formula_anonymous": "AB3",
"energy": -26.37492536,
"energy_per_atom": -6.59373134,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.37492536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.702000Z",
"spacegroup": 221
},
{
"id": "mp-1120828",
"created_at": "2022-09-04T14:39:06.983417Z",
"structure_string": "Na16 Ti16 F56\n1.0\n3.760648 6.487096 0.000000\n-3.760648 6.487096 0.000000\n0.000000 4.387780 24.588243\nNa Ti F\n16 16 56\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.209556 0.790444 0.750000 Na\n0.790444 0.209556 0.250000 Na\n0.718077 0.786029 0.754590 Na\n0.281923 0.213971 0.245410 Na\n0.213971 0.281923 0.745410 Na\n0.786029 0.718077 0.254590 Na\n0.116238 0.133434 0.620684 Na\n0.883762 0.866566 0.379316 Na\n0.866566 0.883762 0.879316 Na\n0.133434 0.116238 0.120684 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.749608 0.250392 0.750000 Ti\n0.250392 0.749608 0.250000 Ti\n0.111497 0.634924 0.625642 Ti\n0.888503 0.365076 0.374358 Ti\n0.365076 0.888503 0.874358 Ti\n0.634924 0.111497 0.125642 Ti\n0.613949 0.619139 0.629108 Ti\n0.386051 0.380861 0.370892 Ti\n0.380861 0.386051 0.870892 Ti\n0.619139 0.613949 0.129108 Ti\n0.613577 0.140860 0.625653 Ti\n0.386423 0.859140 0.374347 Ti\n0.859140 0.386423 0.874347 Ti\n0.140860 0.613577 0.125653 Ti\n0.577722 0.733850 0.549362 F\n0.422278 0.266150 0.450638 F\n0.266150 0.422278 0.950638 F\n0.733850 0.577722 0.049362 F\n0.631868 0.548346 0.712203 F\n0.368132 0.451654 0.287797 F\n0.451654 0.368132 0.787797 F\n0.548346 0.631868 0.212203 F\n0.300584 0.741509 0.642875 F\n0.699416 0.258491 0.357125 F\n0.258491 0.699416 0.857125 F\n0.741509 0.300584 0.142875 F\n0.922338 0.524507 0.612923 F\n0.077662 0.475493 0.387077 F\n0.475493 0.077662 0.887077 F\n0.524507 0.922338 0.112923 F\n0.576590 0.152007 0.545903 F\n0.423410 0.847993 0.454097 F\n0.847993 0.423410 0.954097 F\n0.152007 0.576590 0.045903 F\n0.637645 0.120855 0.706405 F\n0.362355 0.879145 0.293595 F\n0.879145 0.362355 0.793595 F\n0.120855 0.637645 0.206405 F\n0.923181 0.946395 0.609495 F\n0.076819 0.053605 0.390505 F\n0.053605 0.076819 0.890505 F\n0.946395 0.923181 0.109495 F\n0.302048 0.321693 0.641470 F\n0.697952 0.678307 0.358530 F\n0.678307 0.697952 0.858530 F\n0.321693 0.302048 0.141470 F\n0.560041 0.898106 0.645773 F\n0.439959 0.101894 0.354227 F\n0.101894 0.439959 0.854227 F\n0.898106 0.560041 0.145773 F\n0.702321 0.355909 0.594164 F\n0.297679 0.644091 0.405836 F\n0.644091 0.297679 0.905836 F\n0.355909 0.702321 0.094164 F\n0.198453 0.137193 0.529745 F\n0.801547 0.862807 0.470255 F\n0.862807 0.801547 0.970255 F\n0.137193 0.198453 0.029745 F\n0.863671 0.966507 0.790782 F\n0.136329 0.033493 0.209218 F\n0.033493 0.136329 0.709218 F\n0.966507 0.863671 0.290782 F\n0.043089 0.630054 0.707666 F\n0.956911 0.369946 0.292334 F\n0.369946 0.956911 0.792334 F\n0.630054 0.043089 0.207666 F\n0.176365 0.639440 0.543388 F\n0.823635 0.360560 0.456612 F\n0.360560 0.823635 0.956612 F\n0.639440 0.176365 0.043388 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Na",
"Ti",
"F"
],
"chemical_system": "F-Na-Ti",
"density": 3.04180223325119,
"density_atomic": 0.07335203552870304,
"volume": 1199.6940421041913,
"volume_molar": 8.209916352823644,
"formula_full": "Na16 Ti16 F56",
"formula_reduced": "Na2Ti2F7",
"formula_anonymous": "A2B2C7",
"energy": -542.56666017,
"energy_per_atom": -6.1655302292045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.69466017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9853339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.713000Z",
"spacegroup": 15
},
{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Er",
"Co",
"Sn"
],
"chemical_system": "Co-Er-Sn",
"density": 9.45615807031946,
"density_atomic": 0.055023397745058676,
"volume": 254.43721350808906,
"volume_molar": 10.944690816627757,
"formula_full": "Er3 Co6 Sn5",
"formula_reduced": "Er3Co6Sn5",
"formula_anonymous": "A3B5C6",
"energy": -81.1036091,
"energy_per_atom": -5.793114935714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1036091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6427881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.784000Z",
"spacegroup": 71
},
{
"id": "mp-1202952",
"created_at": "2022-09-04T14:39:07.354252Z",
"structure_string": "Tb4 Al34\n1.0\n4.738229 -8.206853 0.000000\n4.738229 8.206853 0.000000\n0.000000 0.000000 8.876703\nTb Al\n4 34\ndirect\n0.000000 0.000000 0.250000 Tb\n0.000000 0.000000 0.750000 Tb\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.333333 0.666667 0.398643 Al\n0.666667 0.333333 0.601357 Al\n0.666667 0.333333 0.898643 Al\n0.333333 0.666667 0.101357 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.327587 0.364331 0.250000 Al\n0.635669 0.963255 0.250000 Al\n0.036745 0.672413 0.250000 Al\n0.635669 0.672413 0.250000 Al\n0.036745 0.364331 0.250000 Al\n0.327587 0.963255 0.250000 Al\n0.672413 0.635669 0.750000 Al\n0.364331 0.036745 0.750000 Al\n0.963255 0.327587 0.750000 Al\n0.364331 0.327587 0.750000 Al\n0.963255 0.635669 0.750000 Al\n0.672413 0.036745 0.750000 Al\n0.163340 0.836660 0.526591 Al\n0.163340 0.326680 0.526591 Al\n0.673320 0.836660 0.526591 Al\n0.836660 0.163340 0.473409 Al\n0.836660 0.673320 0.473409 Al\n0.326680 0.163340 0.473409 Al\n0.836660 0.163340 0.026591 Al\n0.836660 0.673320 0.026591 Al\n0.326680 0.163340 0.026591 Al\n0.163340 0.836660 0.973409 Al\n0.163340 0.326680 0.973409 Al\n0.673320 0.836660 0.973409 Al\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Tb",
"Al"
],
"chemical_system": "Al-Tb",
"density": 3.7356551672737006,
"density_atomic": 0.05504390170920011,
"volume": 690.3580382211284,
"volume_molar": 10.940613897276567,
"formula_full": "Tb4 Al34",
"formula_reduced": "Tb2Al17",
"formula_anonymous": "A2B17",
"energy": -149.68533782,
"energy_per_atom": -3.939087837368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.68533782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.012461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.162000Z",
"spacegroup": 194
},
{
"id": "mp-567409",
"created_at": "2022-09-04T14:39:11.650265Z",
"structure_string": "Sb4\n1.0\n4.421100 0.000000 0.000000\n0.000000 4.527700 0.000000\n0.000000 1.320519 6.364348\nSb\n4\ndirect\n0.750000 0.660070 0.683670 Sb\n0.250000 0.063362 0.762758 Sb\n0.750000 0.936638 0.237242 Sb\n0.250000 0.339930 0.316330 Sb\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Sb"
],
"chemical_system": "Sb",
"density": 6.348217939294897,
"density_atomic": 0.03139771847799148,
"volume": 127.39779174731557,
"volume_molar": 19.180185860387517,
"formula_full": "Sb4",
"formula_reduced": "Sb",
"formula_anonymous": "A",
"energy": -16.03242671,
"energy_per_atom": -4.0081066775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.03242671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.287000Z",
"spacegroup": 11
},
{
"id": "mp-567969",
"created_at": "2022-09-04T14:39:07.725787Z",
"structure_string": "Ho1 B2 Rh2 C1\n1.0\n-1.903097 1.903097 5.139751\n1.903097 -1.903097 5.139751\n1.903097 1.903097 -5.139751\nHo B Rh C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Ho\n0.645212 0.645212 0.000000 B\n0.354788 0.354788 0.000000 B\n0.250000 0.750000 0.500000 Rh\n0.750000 0.250000 0.500000 Rh\n0.500000 0.500000 0.000000 C\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ho",
"B",
"Rh",
"C"
],
"chemical_system": "B-C-Ho-Rh",
"density": 9.017962450622596,
"density_atomic": 0.08058001243226948,
"volume": 74.4601523242904,
"volume_molar": 7.473491971798634,
"formula_full": "Ho1 B2 Rh2 C1",
"formula_reduced": "HoB2Rh2C",
"formula_anonymous": "ABC2D2",
"energy": -45.39678505,
"energy_per_atom": -7.566130841666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.39678505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0060677,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.757000Z",
"spacegroup": 139
}
]
}