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_uncorrected&page=10226",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10224",
"results": [
{
"id": "mp-706514",
"created_at": "2022-09-04T14:40:14.584477Z",
"structure_string": "H20 C4 S4 O20 F12\n1.0\n8.878054 0.000000 0.000000\n0.000000 7.834883 0.000000\n0.000000 1.369793 10.225900\nH C S O F\n20 4 4 20 12\ndirect\n0.476331 0.867146 0.662773 H\n0.976331 0.632854 0.337227 H\n0.523669 0.132854 0.337227 H\n0.023669 0.367146 0.662773 H\n0.280172 0.910604 0.609766 H\n0.780172 0.589396 0.390234 H\n0.719828 0.089396 0.390234 H\n0.219828 0.410604 0.609766 H\n0.391295 0.834424 0.504721 H\n0.891295 0.665576 0.495279 H\n0.608705 0.165576 0.495279 H\n0.108705 0.334424 0.504721 H\n0.658413 0.895299 0.751412 H\n0.158413 0.604701 0.248588 H\n0.341587 0.104701 0.248588 H\n0.841587 0.395299 0.751412 H\n0.595278 0.700999 0.754899 H\n0.095278 0.799001 0.245101 H\n0.404722 0.299001 0.245101 H\n0.904722 0.200999 0.754899 H\n0.458511 0.263715 0.869253 C\n0.958511 0.236285 0.130747 C\n0.541489 0.736285 0.130747 C\n0.041489 0.763715 0.869253 C\n0.529915 0.372476 0.708366 S\n0.029915 0.127524 0.291634 S\n0.470085 0.627524 0.291634 S\n0.970085 0.872476 0.708366 S\n0.400060 0.464022 0.646845 O\n0.900060 0.035978 0.353155 O\n0.599940 0.535978 0.353155 O\n0.099940 0.964022 0.646845 O\n0.648637 0.488711 0.745924 O\n0.148637 0.011289 0.254076 O\n0.351363 0.511289 0.254076 O\n0.851363 0.988711 0.745924 O\n0.588364 0.230431 0.645219 O\n0.088364 0.269569 0.354781 O\n0.411636 0.769569 0.354781 O\n0.911636 0.730431 0.645219 O\n0.385871 0.904082 0.578431 O\n0.885871 0.595918 0.421569 O\n0.614129 0.095918 0.421569 O\n0.114129 0.404082 0.578431 O\n0.565915 0.824369 0.751405 O\n0.065915 0.675631 0.248595 O\n0.434085 0.175631 0.248595 O\n0.934085 0.324369 0.751405 O\n0.349497 0.149328 0.848831 F\n0.849497 0.350672 0.151169 F\n0.650503 0.850672 0.151169 F\n0.150503 0.649328 0.848831 F\n0.571894 0.179459 0.937992 F\n0.071894 0.320541 0.062008 F\n0.428106 0.820541 0.062008 F\n0.928106 0.679459 0.937992 F\n0.399972 0.381441 0.939555 F\n0.899972 0.118559 0.060445 F\n0.600028 0.618559 0.060445 F\n0.100028 0.881441 0.939555 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S",
"density": 1.737886384288903,
"density_atomic": 0.0843527821660763,
"volume": 711.2984119702203,
"volume_molar": 7.139231932081893,
"formula_full": "H20 C4 S4 O20 F12",
"formula_reduced": "H5CSO5F3",
"formula_anonymous": "ABC3D5E5",
"energy": -335.64763448,
"energy_per_atom": -5.594127241333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.36363448,
"band_gap": 6.1345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.951000Z",
"spacegroup": 14
},
{
"id": "mp-765549",
"created_at": "2022-09-04T14:45:52.637284Z",
"structure_string": "Li28 Co4 O4 F28\n1.0\n-0.003955 4.154381 -4.154827\n8.301281 4.154204 4.162570\n8.301228 -4.162168 -4.154654\nLi Co O F\n28 4 4 28\ndirect\n0.768430 0.750027 0.500028 Li\n0.769426 0.000963 0.250119 Li\n0.768423 0.500239 0.750051 Li\n0.768687 0.250155 0.000894 Li\n0.753297 0.999897 0.749837 Li\n0.753269 0.250085 0.499760 Li\n0.753278 0.749866 0.999998 Li\n0.753311 0.499842 0.250087 Li\n0.248284 0.999870 0.749763 Li\n0.248274 0.249965 0.499523 Li\n0.248328 0.749827 0.000047 Li\n0.248194 0.499818 0.250100 Li\n0.507995 0.244640 0.745610 Li\n0.508743 0.495156 0.495190 Li\n0.507592 0.995095 0.994824 Li\n0.508265 0.745583 0.244846 Li\n0.507610 0.005423 0.504102 Li\n0.505863 0.255275 0.254915 Li\n0.508674 0.754756 0.754790 Li\n0.507175 0.504160 0.005705 Li\n0.987683 0.751516 0.250869 Li\n0.988016 0.002392 0.001888 Li\n0.986911 0.501366 0.501052 Li\n0.987928 0.250418 0.751901 Li\n0.987707 0.000074 0.497154 Li\n0.989981 0.247881 0.247629 Li\n0.986933 0.748424 0.748950 Li\n0.988158 0.497247 0.999943 Li\n0.220734 0.750285 0.500433 Co\n0.220848 0.499322 0.749475 Co\n0.222736 0.998169 0.249601 Co\n0.222582 0.249768 0.998167 Co\n0.003450 0.875552 0.374875 O\n0.001950 0.126021 0.125743 O\n0.000718 0.625016 0.625055 O\n0.003571 0.374711 0.875559 O\n0.502445 0.876455 0.372714 F\n0.496992 0.125694 0.124884 F\n0.499088 0.624843 0.625251 F\n0.502031 0.372058 0.877317 F\n0.000551 0.124976 0.624979 F\n0.000219 0.375675 0.375844 F\n0.000679 0.874578 0.874650 F\n0.000449 0.625383 0.125042 F\n0.502266 0.124931 0.624979 F\n0.502529 0.375278 0.375397 F\n0.502159 0.874872 0.874948 F\n0.502382 0.625278 0.124947 F\n0.257782 0.120051 0.869619 F\n0.261928 0.371382 0.621604 F\n0.258889 0.870030 0.120578 F\n0.260937 0.621283 0.371238 F\n0.261722 0.878576 0.628389 F\n0.257124 0.130547 0.379461 F\n0.260712 0.628602 0.878715 F\n0.256775 0.380241 0.130531 F\n0.746036 0.121546 0.871889 F\n0.746854 0.371551 0.622221 F\n0.746305 0.872180 0.121479 F\n0.746751 0.622060 0.371696 F\n0.746637 0.878325 0.628149 F\n0.745139 0.128367 0.378252 F\n0.746335 0.627958 0.878342 F\n0.745243 0.378477 0.128404 F\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.9699654439852643,
"density_atomic": 0.11156312229274094,
"volume": 573.6662678915027,
"volume_molar": 5.397967210166403,
"formula_full": "Li28 Co4 O4 F28",
"formula_reduced": "Li7CoOF7",
"formula_anonymous": "ABC7D7",
"energy": -338.61150892,
"energy_per_atom": -5.290804826875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.37550892,
"band_gap": 2.267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.124000Z",
"spacegroup": 25
},
{
"id": "mp-677097",
"created_at": "2022-09-04T14:44:00.506717Z",
"structure_string": "Ti7 Fe9 O24\n1.0\n5.146633 0.000000 0.000000\n0.020622 5.612589 0.000000\n0.015073 1.646488 15.035821\nTi Fe O\n7 9 24\ndirect\n0.999197 0.712398 0.426994 Ti\n0.496416 0.209452 0.177290 Ti\n0.996072 0.293194 0.073640 Ti\n0.000050 0.286957 0.819746 Ti\n0.495351 0.780997 0.825510 Ti\n0.012120 0.296163 0.570019 Ti\n0.499564 0.789209 0.321685 Ti\n0.496649 0.207115 0.673675 Fe\n0.496033 0.792996 0.573192 Fe\n0.996759 0.290303 0.322028 Fe\n0.505024 0.794770 0.075687 Fe\n0.004053 0.711366 0.175776 Fe\n0.006890 0.710700 0.930184 Fe\n0.495363 0.205789 0.930506 Fe\n0.997523 0.713274 0.676634 Fe\n0.506325 0.211446 0.427821 Fe\n0.816578 0.011892 0.871099 O\n0.633402 0.850893 0.708871 O\n0.328740 0.846224 0.446231 O\n0.289863 0.487685 0.627112 O\n0.131431 0.349901 0.453492 O\n0.830735 0.335432 0.197539 O\n0.803508 0.973883 0.378725 O\n0.629771 0.847793 0.205399 O\n0.357185 0.835420 0.946541 O\n0.168456 0.660192 0.302184 O\n0.861705 0.644288 0.048141 O\n0.311345 0.478595 0.126607 O\n0.702510 0.520463 0.868002 O\n0.127555 0.341328 0.952772 O\n0.843032 0.335929 0.708899 O\n0.676746 0.150003 0.054984 O\n0.321543 0.152473 0.796044 O\n0.192217 0.024099 0.620653 O\n0.175779 0.638638 0.804946 O\n0.861511 0.646875 0.542268 O\n0.689519 0.522412 0.371741 O\n0.677118 0.165871 0.555907 O\n0.366658 0.147197 0.293185 O\n0.199704 0.026384 0.118269 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.670740311329885,
"density_atomic": 0.09209719505484239,
"volume": 434.3237595475155,
"volume_molar": 6.53889703851883,
"formula_full": "Ti7 Fe9 O24",
"formula_reduced": "Ti7(Fe3O8)3",
"formula_anonymous": "A7B9C24",
"energy": -353.16960123,
"energy_per_atom": -8.82924003075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.37760123,
"band_gap": 0.8300000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0021721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.967000Z",
"spacegroup": 1
},
{
"id": "mp-780662",
"created_at": "2022-09-04T14:46:35.532234Z",
"structure_string": "Li2 Cr2 P6 H16 O26\n1.0\n-7.536085 0.000000 0.000000\n2.605763 8.273168 0.000000\n-0.095176 -2.209222 -9.424321\nLi Cr P H O\n2 2 6 16 26\ndirect\n0.288074 0.605650 0.691412 Li\n0.711926 0.394350 0.308588 Li\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.285104 0.276064 0.941491 P\n0.798154 0.642188 0.750571 P\n0.988014 0.000878 0.779710 P\n0.011986 0.999122 0.220290 P\n0.201846 0.357812 0.249429 P\n0.714896 0.723936 0.058509 P\n0.796754 0.184465 0.950665 H\n0.661233 0.294918 0.966618 H\n0.462708 0.089933 0.771900 H\n0.812680 0.316304 0.628350 H\n0.611748 0.994873 0.752844 H\n0.243450 0.135540 0.583355 H\n0.885394 0.172195 0.543152 H\n0.345659 0.245685 0.473122 H\n0.654341 0.754315 0.526878 H\n0.114606 0.827805 0.456848 H\n0.756550 0.864460 0.416645 H\n0.388252 0.005127 0.247156 H\n0.187320 0.683696 0.371650 H\n0.537292 0.910067 0.228100 H\n0.338767 0.705082 0.033382 H\n0.203246 0.815535 0.049335 H\n0.779298 0.289523 0.010246 O\n0.147637 0.086797 0.909293 O\n0.183093 0.384406 0.896240 O\n0.468034 0.277254 0.879909 O\n0.809185 0.029204 0.829669 O\n0.679044 0.681608 0.888659 O\n0.884935 0.508662 0.760314 O\n0.057278 0.046063 0.644581 O\n0.976306 0.809153 0.772339 O\n0.484935 0.987453 0.714098 O\n0.669530 0.621534 0.626185 O\n0.791552 0.229496 0.539315 O\n0.364891 0.179330 0.540194 O\n0.635109 0.820670 0.459806 O\n0.208448 0.770504 0.460685 O\n0.330470 0.378466 0.373815 O\n0.515065 0.012547 0.285902 O\n0.023694 0.190847 0.227661 O\n0.942722 0.953937 0.355419 O\n0.115065 0.491338 0.239686 O\n0.320956 0.318392 0.111341 O\n0.190815 0.970796 0.170331 O\n0.531966 0.722746 0.120091 O\n0.816907 0.615594 0.103760 O\n0.852363 0.913203 0.090707 O\n0.220702 0.710477 0.989754 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.0794947607405816,
"density_atomic": 0.08849844540696673,
"volume": 587.5809429292696,
"volume_molar": 6.804798358103054,
"formula_full": "Li2 Cr2 P6 H16 O26",
"formula_reduced": "LiCrP3H8O13",
"formula_anonymous": "ABC3D8E13",
"energy": -338.2385119,
"energy_per_atom": -6.504586767307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.3785119,
"band_gap": 1.8044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9995024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.495000Z",
"spacegroup": 2
},
{
"id": "mp-26407",
"created_at": "2022-09-04T14:41:05.732843Z",
"structure_string": "Li8 Sn4 P8 O28\n1.0\n5.101634 0.000000 0.000000\n0.000000 9.096998 0.000000\n0.000000 6.988493 13.470919\nLi Sn P O\n8 4 8 28\ndirect\n0.707014 0.504059 0.927221 Li\n0.228597 0.090627 0.789455 Li\n0.728597 0.909373 0.710545 Li\n0.207014 0.495941 0.572779 Li\n0.792986 0.504059 0.427221 Li\n0.271403 0.090627 0.289455 Li\n0.771403 0.909373 0.210545 Li\n0.292986 0.495941 0.072779 Li\n0.753142 0.799984 0.982952 Sn\n0.746858 0.799984 0.482952 Sn\n0.253142 0.200016 0.517048 Sn\n0.246858 0.200016 0.017048 Sn\n0.747682 0.203404 0.869764 P\n0.214755 0.707357 0.839623 P\n0.247682 0.796596 0.630236 P\n0.714755 0.292643 0.660377 P\n0.285245 0.707357 0.339623 P\n0.752318 0.203404 0.369764 P\n0.785245 0.292643 0.160377 P\n0.252318 0.796596 0.130236 P\n0.841053 0.296531 0.927145 O\n0.459210 0.150919 0.887551 O\n0.321096 0.552472 0.928043 O\n0.913078 0.719812 0.843621 O\n0.929752 0.054069 0.891970 O\n0.784605 0.331878 0.754134 O\n0.357514 0.867092 0.819425 O\n0.284605 0.668122 0.745866 O\n0.821096 0.447528 0.571957 O\n0.857514 0.132908 0.680575 O\n0.959210 0.849081 0.612449 O\n0.341053 0.703469 0.572855 O\n0.429752 0.945931 0.608030 O\n0.413078 0.280188 0.656379 O\n0.586922 0.719812 0.343621 O\n0.570248 0.054069 0.391970 O\n0.658947 0.296531 0.427145 O\n0.040790 0.150919 0.387551 O\n0.142486 0.867092 0.319425 O\n0.178904 0.552472 0.428043 O\n0.715395 0.331878 0.254134 O\n0.642486 0.132908 0.180575 O\n0.215395 0.668122 0.245866 O\n0.070248 0.945931 0.108030 O\n0.086922 0.280188 0.156379 O\n0.678904 0.447528 0.071957 O\n0.540790 0.849081 0.112449 O\n0.158947 0.703469 0.072855 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.2567542959115934,
"density_atomic": 0.07677796819589516,
"volume": 625.1793467304369,
"volume_molar": 7.843579221365702,
"formula_full": "Li8 Sn4 P8 O28",
"formula_reduced": "Li2SnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -335.61939755,
"energy_per_atom": -6.992070782291666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.38339755,
"band_gap": 4.008100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0814093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.217000Z",
"spacegroup": 14
},
{
"id": "mp-652036",
"created_at": "2022-09-04T14:39:33.775861Z",
"structure_string": "Gd4 Fe20 P12\n1.0\n3.661228 0.000000 0.000000\n0.000000 10.290455 0.000000\n0.000000 0.000000 11.813974\nGd Fe P\n4 20 12\ndirect\n0.250000 0.918328 0.203948 Gd\n0.750000 0.418328 0.296052 Gd\n0.250000 0.581672 0.703948 Gd\n0.750000 0.081672 0.796052 Gd\n0.250000 0.876847 0.699665 Fe\n0.250000 0.095324 0.990542 Fe\n0.750000 0.781340 0.824286 Fe\n0.750000 0.904676 0.009458 Fe\n0.750000 0.595324 0.509458 Fe\n0.750000 0.294445 0.012566 Fe\n0.750000 0.535621 0.066306 Fe\n0.750000 0.718660 0.324286 Fe\n0.250000 0.281340 0.675714 Fe\n0.250000 0.623153 0.199665 Fe\n0.250000 0.404676 0.490542 Fe\n0.250000 0.705555 0.987434 Fe\n0.750000 0.205555 0.512566 Fe\n0.250000 0.218660 0.175714 Fe\n0.250000 0.794445 0.487434 Fe\n0.250000 0.035621 0.433694 Fe\n0.750000 0.964379 0.566306 Fe\n0.750000 0.123153 0.300335 Fe\n0.750000 0.376847 0.800335 Fe\n0.250000 0.464379 0.933694 Fe\n0.250000 0.232337 0.371493 P\n0.750000 0.579463 0.887873 P\n0.750000 0.732337 0.128507 P\n0.750000 0.103196 0.104178 P\n0.250000 0.420537 0.112127 P\n0.250000 0.603196 0.395822 P\n0.750000 0.767663 0.628507 P\n0.250000 0.896804 0.895822 P\n0.750000 0.920537 0.387873 P\n0.250000 0.267663 0.871493 P\n0.750000 0.396804 0.604178 P\n0.250000 0.079463 0.612127 P\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"P"
],
"chemical_system": "Fe-Gd-P",
"density": 7.900100485238677,
"density_atomic": 0.08088074392162137,
"volume": 445.0997636085829,
"volume_molar": 7.445703968593366,
"formula_full": "Gd4 Fe20 P12",
"formula_reduced": "GdFe5P3",
"formula_anonymous": "AB3C5",
"energy": -316.38628833,
"energy_per_atom": -8.788508009166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.38628833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.4212891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.629000Z",
"spacegroup": 62
},
{
"id": "mp-1196835",
"created_at": "2022-09-04T14:40:24.261612Z",
"structure_string": "K12 Mo8 O16 F20\n1.0\n6.171356 0.000000 0.000000\n0.000000 9.786582 0.000000\n0.000000 0.000000 15.335287\nK Mo O F\n12 8 16 20\ndirect\n0.500000 0.566776 0.891987 K\n0.500000 0.433224 0.108013 K\n0.000000 0.933224 0.391987 K\n0.000000 0.066776 0.608013 K\n0.500000 0.845807 0.702433 K\n0.500000 0.154193 0.297567 K\n0.000000 0.654193 0.202433 K\n0.000000 0.345807 0.797567 K\n0.000000 0.626264 0.592604 K\n0.000000 0.373736 0.407396 K\n0.500000 0.873736 0.092604 K\n0.500000 0.126264 0.907396 K\n0.500000 0.444489 0.671550 Mo\n0.500000 0.555511 0.328450 Mo\n0.000000 0.055511 0.171550 Mo\n0.000000 0.944489 0.828450 Mo\n0.500000 0.232535 0.530897 Mo\n0.500000 0.767465 0.469103 Mo\n0.000000 0.267465 0.030897 Mo\n0.000000 0.732535 0.969103 Mo\n0.500000 0.093397 0.599865 O\n0.500000 0.906603 0.400135 O\n0.000000 0.406603 0.099864 O\n0.000000 0.593397 0.900135 O\n0.500000 0.337836 0.762225 O\n0.500000 0.662164 0.237775 O\n0.000000 0.162164 0.262225 O\n0.000000 0.837836 0.737775 O\n0.709690 0.356202 0.590640 O\n0.709690 0.643798 0.409360 O\n0.790310 0.143798 0.090640 O\n0.790310 0.856202 0.909360 O\n0.290310 0.643798 0.409360 O\n0.290310 0.356202 0.590640 O\n0.209690 0.856202 0.909360 O\n0.209690 0.143798 0.090640 O\n0.748185 0.158754 0.452314 F\n0.748185 0.841246 0.547686 F\n0.751815 0.341246 0.952314 F\n0.751815 0.658754 0.047686 F\n0.251815 0.841246 0.547686 F\n0.251815 0.158754 0.452314 F\n0.248185 0.658754 0.047686 F\n0.248185 0.341246 0.952314 F\n0.730418 0.569887 0.725647 F\n0.730418 0.430113 0.274353 F\n0.769582 0.930113 0.225647 F\n0.769582 0.069887 0.774353 F\n0.269582 0.430113 0.274353 F\n0.269582 0.569887 0.725647 F\n0.230418 0.069887 0.774353 F\n0.230418 0.930113 0.225647 F\n0.500000 0.621960 0.580690 F\n0.500000 0.378040 0.419310 F\n0.000000 0.878040 0.080690 F\n0.000000 0.121960 0.919310 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O",
"density": 3.3574073373118907,
"density_atomic": 0.06046227436278118,
"volume": 926.1973782857227,
"volume_molar": 9.960162470677838,
"formula_full": "K12 Mo8 O16 F20",
"formula_reduced": "K3Mo2O4F5",
"formula_anonymous": "A2B3C4D5",
"energy": -362.24037309,
"energy_per_atom": -6.468578090892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.39237309,
"band_gap": 2.5171,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.161000Z",
"spacegroup": 58
},
{
"id": "mp-779875",
"created_at": "2022-09-04T14:47:08.287460Z",
"structure_string": "Cs4 Mg2 H24 Se4 O28\n1.0\n13.109148 0.000000 0.000000\n0.000000 6.575849 0.000000\n0.000000 2.620213 9.218986\nCs Mg H Se O\n4 2 24 4 28\ndirect\n0.351531 0.649809 0.129673 Cs\n0.851531 0.350191 0.370327 Cs\n0.148469 0.649809 0.629673 Cs\n0.648469 0.350191 0.870327 Cs\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.056211 0.332619 0.095751 H\n0.866221 0.681021 0.026328 H\n0.406394 0.064833 0.231845 H\n0.630804 0.088937 0.269887 H\n0.094485 0.689170 0.203299 H\n0.821526 0.993782 0.146527 H\n0.321526 0.006218 0.353473 H\n0.594485 0.310830 0.296701 H\n0.130804 0.911063 0.230113 H\n0.906394 0.935167 0.268155 H\n0.366221 0.318979 0.473672 H\n0.556211 0.667381 0.404249 H\n0.443789 0.332619 0.595751 H\n0.633779 0.681021 0.526328 H\n0.093606 0.064833 0.731845 H\n0.869196 0.088937 0.769887 H\n0.405515 0.689170 0.703299 H\n0.678474 0.993782 0.646527 H\n0.178474 0.006218 0.853473 H\n0.905515 0.310830 0.796701 H\n0.369196 0.911063 0.730113 H\n0.593606 0.935167 0.768155 H\n0.133779 0.318979 0.973672 H\n0.943789 0.667381 0.904249 H\n0.646729 0.742067 0.102135 Se\n0.146729 0.257933 0.397865 Se\n0.853271 0.742067 0.602135 Se\n0.353271 0.257933 0.897865 Se\n0.061729 0.286587 0.005857 O\n0.424360 0.195602 0.048648 O\n0.895167 0.014962 0.165142 O\n0.746576 0.593875 0.081022 O\n0.106672 0.841791 0.156277 O\n0.688952 0.962008 0.142057 O\n0.074520 0.402949 0.261160 O\n0.574520 0.597051 0.238840 O\n0.188952 0.037992 0.357943 O\n0.606672 0.158209 0.343723 O\n0.246576 0.406125 0.418978 O\n0.395167 0.985038 0.334858 O\n0.438271 0.286587 0.505857 O\n0.075640 0.195602 0.548648 O\n0.924360 0.804398 0.451352 O\n0.561729 0.713413 0.494143 O\n0.604833 0.014962 0.665142 O\n0.753424 0.593875 0.581022 O\n0.393328 0.841791 0.656277 O\n0.811048 0.962008 0.642057 O\n0.425480 0.402949 0.761160 O\n0.925480 0.597051 0.738840 O\n0.311048 0.037992 0.857943 O\n0.893328 0.158209 0.843723 O\n0.253424 0.406125 0.918978 O\n0.104833 0.985038 0.834858 O\n0.575640 0.804398 0.951352 O\n0.938271 0.713413 0.994143 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-Mg-O-Se",
"density": 2.8589311282600796,
"density_atomic": 0.07801574056972747,
"volume": 794.7114203778759,
"volume_molar": 7.719135543701777,
"formula_full": "Cs4 Mg2 H24 Se4 O28",
"formula_reduced": "Cs2MgH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -335.63593273,
"energy_per_atom": -5.413482785967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.39993273,
"band_gap": 3.882,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.052000Z",
"spacegroup": 14
},
{
"id": "mp-1651542",
"created_at": "2022-09-04T14:43:41.380141Z",
"structure_string": "Ba8 Sr2 Fe10 O30\n1.0\n-4.007032 4.004623 0.000227\n-4.007034 -4.004624 0.000242\n-4.008200 -0.000039 20.271219\nBa Sr Fe O\n8 2 10 30\ndirect\n0.352285 0.852268 0.295701 Ba\n0.852255 0.352279 0.295701 Ba\n0.048140 0.548149 0.903437 Ba\n0.548148 0.048126 0.903437 Ba\n0.250303 0.750270 0.499381 Ba\n0.750262 0.250302 0.499381 Ba\n0.148897 0.648885 0.702344 Ba\n0.648887 0.148883 0.702344 Ba\n0.450186 0.950237 0.099454 Sr\n0.950229 0.450186 0.099454 Sr\n0.201313 0.201300 0.597514 Fe\n0.699850 0.699847 0.600520 Fe\n0.498510 0.498512 0.002526 Fe\n0.401721 0.401782 0.196864 Fe\n0.902193 0.902188 0.195867 Fe\n0.998296 0.998296 0.002876 Fe\n0.300635 0.300700 0.398795 Fe\n0.799220 0.799247 0.401841 Fe\n0.098543 0.098453 0.802629 Fe\n0.598620 0.598592 0.802701 Fe\n0.448678 0.448681 0.101971 O\n0.949340 0.949340 0.102127 O\n0.353570 0.353579 0.293374 O\n0.856308 0.856307 0.287378 O\n0.049407 0.049406 0.901242 O\n0.548585 0.548577 0.902709 O\n0.252348 0.252355 0.495058 O\n0.748573 0.748574 0.502523 O\n0.145486 0.145482 0.709786 O\n0.649118 0.649109 0.701778 O\n0.442795 0.956131 0.601177 O\n0.956132 0.442794 0.601177 O\n0.955883 0.955883 0.601206 O\n0.442968 0.442968 0.601217 O\n0.745559 0.247471 0.006327 O\n0.247469 0.745562 0.006327 O\n0.652445 0.155422 0.192341 O\n0.155415 0.652450 0.192342 O\n0.247760 0.247763 0.006122 O\n0.745677 0.745680 0.006085 O\n0.155043 0.155045 0.192588 O\n0.652691 0.652694 0.192383 O\n0.558157 0.045523 0.396342 O\n0.045531 0.558149 0.396342 O\n0.347784 0.848664 0.803638 O\n0.848670 0.347779 0.803637 O\n0.045520 0.045526 0.396375 O\n0.558093 0.558099 0.396376 O\n0.849004 0.848995 0.803626 O\n0.347502 0.347492 0.803658 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 5.902032224719085,
"density_atomic": 0.07685649201050461,
"volume": 650.5631299587039,
"volume_molar": 7.835565483754976,
"formula_full": "Ba8 Sr2 Fe10 O30",
"formula_reduced": "Ba4Sr(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -359.57437102,
"energy_per_atom": -7.1914874204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.40437102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.7027914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.451000Z",
"spacegroup": 107
},
{
"id": "mp-849733",
"created_at": "2022-09-04T14:44:26.003728Z",
"structure_string": "Li4 V4 P8 O28\n1.0\n0.682174 5.765024 -0.326736\n-7.586747 3.620914 7.338254\n6.116628 -2.424501 5.838345\nLi V P O\n4 4 8 28\ndirect\n0.676288 0.234513 0.587928 Li\n0.176594 0.734564 0.088182 Li\n0.323722 0.765489 0.412079 Li\n0.823407 0.265438 0.911823 Li\n0.251299 0.450329 0.646629 V\n0.748698 0.549661 0.353366 V\n0.751360 0.950393 0.146630 V\n0.248628 0.049611 0.853363 V\n0.199384 0.018682 0.212926 P\n0.699142 0.518699 0.712871 P\n0.800614 0.981316 0.787074 P\n0.300858 0.481299 0.287130 P\n0.174336 0.166159 0.517372 P\n0.674514 0.666293 0.017326 P\n0.825666 0.833844 0.482627 P\n0.325484 0.333708 0.982673 P\n0.058122 0.920969 0.863904 O\n0.558396 0.420985 0.363877 O\n0.941870 0.079029 0.136096 O\n0.441604 0.579009 0.636122 O\n0.381780 0.019917 0.108337 O\n0.881554 0.519967 0.608277 O\n0.618215 0.980085 0.891659 O\n0.118438 0.480032 0.391721 O\n0.292148 0.099374 0.368726 O\n0.791878 0.599434 0.868675 O\n0.707851 0.900629 0.631273 O\n0.208117 0.400568 0.131322 O\n0.909913 0.203830 0.468029 O\n0.410092 0.704139 0.968233 O\n0.090089 0.796178 0.531974 O\n0.589906 0.295860 0.031769 O\n0.178225 0.889528 0.243720 O\n0.677985 0.389489 0.743535 O\n0.821787 0.110468 0.756287 O\n0.322027 0.610509 0.256470 O\n0.317749 0.272840 0.568996 O\n0.818035 0.772915 0.068943 O\n0.682262 0.727159 0.431004 O\n0.181961 0.227088 0.931054 O\n0.733514 0.929270 0.359412 O\n0.233242 0.429201 0.859373 O\n0.266486 0.070731 0.640586 O\n0.766762 0.570800 0.140627 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.841494382794549,
"density_atomic": 0.08119486749947562,
"volume": 541.9061740606223,
"volume_molar": 7.4168983156957475,
"formula_full": "Li4 V4 P8 O28",
"formula_reduced": "LiVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -342.44064079,
"energy_per_atom": -7.782741836136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.40464079,
"band_gap": 2.5161,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.506000Z",
"spacegroup": 2
},
{
"id": "mp-1666361",
"created_at": "2022-09-04T14:40:18.919400Z",
"structure_string": "Ba8 Sr2 Fe10 O30\n1.0\n-4.010078 4.011946 -0.000517\n-4.010078 -4.011945 -0.000518\n-4.007438 0.000003 20.255382\nBa Sr Fe O\n8 2 10 30\ndirect\n0.351274 0.851313 0.297256 Ba\n0.851312 0.351274 0.297256 Ba\n0.048141 0.548146 0.903765 Ba\n0.548146 0.048140 0.903765 Ba\n0.250362 0.750361 0.499232 Ba\n0.750358 0.250360 0.499231 Ba\n0.149993 0.650024 0.700132 Ba\n0.650024 0.149993 0.700132 Ba\n0.449955 0.950096 0.099940 Sr\n0.950096 0.449957 0.099940 Sr\n0.401610 0.401609 0.196659 Fe\n0.901264 0.901275 0.197199 Fe\n0.299564 0.299566 0.400795 Fe\n0.099930 0.099929 0.800489 Fe\n0.597157 0.597158 0.805424 Fe\n0.200369 0.200381 0.599506 Fe\n0.700207 0.700205 0.600158 Fe\n0.498992 0.498988 0.002199 Fe\n0.998387 0.998390 0.003293 Fe\n0.801069 0.801051 0.397568 Fe\n0.447920 0.447923 0.103453 O\n0.950204 0.950204 0.100237 O\n0.354462 0.354465 0.290865 O\n0.853665 0.853665 0.293231 O\n0.046114 0.046115 0.907058 O\n0.547974 0.547971 0.904635 O\n0.248911 0.248911 0.501545 O\n0.748594 0.748593 0.502682 O\n0.150219 0.150220 0.699224 O\n0.653136 0.653132 0.693980 O\n0.452466 0.948313 0.599528 O\n0.948311 0.452464 0.599528 O\n0.947716 0.947714 0.599438 O\n0.452941 0.452940 0.599531 O\n0.744800 0.247686 0.007488 O\n0.247688 0.744801 0.007488 O\n0.649301 0.157083 0.193619 O\n0.157083 0.649303 0.193619 O\n0.247524 0.247523 0.007165 O\n0.745116 0.745116 0.007480 O\n0.154416 0.154419 0.193519 O\n0.652130 0.652133 0.193465 O\n0.550601 0.051740 0.397440 O\n0.051741 0.550596 0.397440 O\n0.351067 0.847217 0.801869 O\n0.847217 0.351068 0.801869 O\n0.051858 0.051859 0.397465 O\n0.550472 0.550472 0.397431 O\n0.847215 0.847215 0.801874 O\n0.350928 0.350926 0.801897 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Sr",
"density": 5.891171366254298,
"density_atomic": 0.07671506149131326,
"volume": 651.7624965426339,
"volume_molar": 7.85001099253751,
"formula_full": "Ba8 Sr2 Fe10 O30",
"formula_reduced": "Ba4Sr(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -359.57862702,
"energy_per_atom": -7.1915725404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.40862702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.8596179,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.558000Z",
"spacegroup": 139
},
{
"id": "mp-768103",
"created_at": "2022-09-04T14:40:35.391508Z",
"structure_string": "Na4 V4 P4 C4 O28\n1.0\n-0.000105 6.303234 -0.000025\n0.462087 -0.000050 10.659183\n9.082735 -0.000130 -5.328813\nNa V P C O\n4 4 4 4 28\ndirect\n0.469323 0.226880 0.223522 Na\n0.469314 0.726922 0.223608 Na\n0.969308 0.773101 0.776508 Na\n0.969343 0.273109 0.776417 Na\n0.771794 0.062626 0.338471 V\n0.271894 0.937455 0.661522 V\n0.771715 0.562603 0.338463 V\n0.271781 0.437362 0.661543 V\n0.263542 0.581622 0.442810 P\n0.263613 0.081630 0.442804 P\n0.763509 0.418383 0.557215 P\n0.763580 0.918361 0.557192 P\n0.739554 0.401489 0.085747 C\n0.739600 0.901522 0.085821 C\n0.239568 0.598520 0.914251 C\n0.239628 0.098466 0.914183 C\n0.241866 0.181202 0.043177 O\n0.241852 0.681175 0.043215 O\n0.741877 0.818824 0.956847 O\n0.741865 0.318807 0.956768 O\n0.743546 0.543819 0.145492 O\n0.743626 0.043855 0.145531 O\n0.243571 0.456171 0.854507 O\n0.243668 0.956169 0.854479 O\n0.735289 0.364769 0.191773 O\n0.735348 0.864833 0.191858 O\n0.235309 0.635218 0.808221 O\n0.235381 0.135201 0.808157 O\n0.063732 0.564266 0.345788 O\n0.063891 0.064255 0.345788 O\n0.563829 0.435714 0.654206 O\n0.563934 0.935727 0.654216 O\n0.453597 0.572101 0.346751 O\n0.453700 0.072146 0.346801 O\n0.953645 0.427869 0.653214 O\n0.953779 0.927831 0.653170 O\n0.750705 0.274538 0.421457 O\n0.750688 0.774535 0.421417 O\n0.250743 0.725471 0.578539 O\n0.250676 0.225455 0.578558 O\n0.264495 0.457433 0.479553 O\n0.264608 0.957472 0.479594 O\n0.764489 0.542555 0.520427 O\n0.764621 0.042536 0.520419 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.4297695175345453,
"density_atomic": 0.07031386915899743,
"volume": 625.7655925675898,
"volume_molar": 8.564655639106446,
"formula_full": "Na4 V4 P4 C4 O28",
"formula_reduced": "NaVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -342.46150439,
"energy_per_atom": -7.783216008863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.42550439,
"band_gap": 1.628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.894000Z",
"spacegroup": 4
}
]
}