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=formation_energy_per_atom&page=11541",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=11539",
"results": [
{
"id": "mp-752867",
"created_at": "2022-09-04T14:42:07.814746Z",
"structure_string": "V2 O1 F5\n1.0\n2.437825 4.237361 0.000000\n-2.437825 4.237361 0.000000\n0.000000 0.127002 4.585134\nV O F\n2 1 5\ndirect\n0.330266 0.356322 0.235734 V\n0.643678 0.669734 0.764266 V\n0.378992 0.621008 0.000000 O\n0.640546 0.359454 0.500000 F\n0.998314 0.638331 0.498740 F\n0.361669 0.001686 0.501260 F\n0.640848 0.999225 0.996837 F\n0.000775 0.359152 0.003163 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.7315782012769714,
"density_atomic": 0.08445200551597862,
"volume": 94.72836022214264,
"volume_molar": 7.1308439902715985,
"formula_full": "V2 O1 F5",
"formula_reduced": "V2OF5",
"formula_anonymous": "AB2C5",
"energy": -56.48381579,
"energy_per_atom": -7.06047697375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.08681579,
"band_gap": 0.7225999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.165000Z",
"spacegroup": 5
},
{
"id": "mp-764869",
"created_at": "2022-09-04T14:42:07.827517Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092305 0.000000 0.000000\n0.000000 10.460450 0.000000\n0.000000 0.027440 14.277940\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750793 0.997557 0.667163 Li\n0.249525 0.998677 0.999651 Li\n0.750475 0.998677 0.999651 Li\n0.248976 0.998107 0.333074 Li\n0.751024 0.998107 0.333074 Li\n0.249207 0.997557 0.667163 Li\n0.249254 0.502405 0.500928 Li\n0.750746 0.502405 0.500928 Li\n0.249550 0.501519 0.166756 Li\n0.750450 0.501519 0.166756 Li\n0.250156 0.502577 0.832853 Li\n0.749844 0.502577 0.832853 Li\n0.500000 0.218043 0.160192 Mn\n0.500000 0.218546 0.493810 Mn\n0.500000 0.218091 0.826690 Mn\n0.000000 0.281834 0.660037 Mn\n0.000000 0.280339 0.992894 Fe\n0.000000 0.281874 0.325761 Fe\n0.500000 0.719934 0.007165 Fe\n0.500000 0.720094 0.340992 Fe\n0.500000 0.721553 0.674054 Co\n0.000000 0.778198 0.839141 Co\n0.000000 0.780165 0.506937 Co\n0.000000 0.779080 0.172966 Co\n0.000000 0.090465 0.806034 P\n0.000000 0.092423 0.138374 P\n0.000000 0.091610 0.470585 P\n0.500000 0.408689 0.306909 P\n0.500000 0.410674 0.639186 P\n0.500000 0.408349 0.973582 P\n0.000000 0.596462 0.360550 P\n0.000000 0.595675 0.027335 P\n0.000000 0.597838 0.694148 P\n0.500000 0.902105 0.860679 P\n0.500000 0.902569 0.194197 P\n0.500000 0.902080 0.527783 P\n0.500000 0.040304 0.236236 O\n0.500000 0.039322 0.569890 O\n0.500000 0.039732 0.902864 O\n0.000000 0.095486 0.577980 O\n0.000000 0.096037 0.913587 O\n0.000000 0.098567 0.245891 O\n0.201070 0.163005 0.092288 O\n0.798930 0.163005 0.092288 O\n0.201818 0.162331 0.425323 O\n0.798182 0.162331 0.425323 O\n0.201900 0.160805 0.760847 O\n0.798100 0.160805 0.760847 O\n0.701865 0.340001 0.594279 O\n0.298135 0.340001 0.594279 O\n0.703155 0.337311 0.263175 O\n0.296845 0.337311 0.263175 O\n0.703146 0.337180 0.929974 O\n0.296854 0.337180 0.929974 O\n0.500000 0.406768 0.414158 O\n0.500000 0.406235 0.081238 O\n0.500000 0.405185 0.746737 O\n0.000000 0.458210 0.401537 O\n0.000000 0.457883 0.068764 O\n0.000000 0.460449 0.736709 O\n0.500000 0.545695 0.264414 O\n0.500000 0.545244 0.931298 O\n0.500000 0.548580 0.598927 O\n0.000000 0.599365 0.252842 O\n0.000000 0.598118 0.919656 O\n0.000000 0.598225 0.586493 O\n0.202497 0.666303 0.071956 O\n0.202350 0.666297 0.405571 O\n0.203533 0.668350 0.738699 O\n0.796467 0.668350 0.738699 O\n0.797503 0.666303 0.071956 O\n0.797650 0.666297 0.405571 O\n0.703991 0.832351 0.905075 O\n0.296009 0.832351 0.905075 O\n0.704154 0.832855 0.238424 O\n0.703347 0.831245 0.571798 O\n0.295846 0.832855 0.238424 O\n0.296653 0.831245 0.571798 O\n0.500000 0.901888 0.753037 O\n0.500000 0.901922 0.419867 O\n0.500000 0.902209 0.086605 O\n0.000000 0.952694 0.765764 O\n0.000000 0.954158 0.099356 O\n0.000000 0.953282 0.430484 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4707187398182873,
"density_atomic": 0.09231700962637693,
"volume": 909.9081560371451,
"volume_molar": 6.52332737419968,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -632.3335543400001,
"energy_per_atom": -7.527780408809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.10955434,
"band_gap": 1.3838999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0675618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.649000Z",
"spacegroup": 6
},
{
"id": "mp-1016283",
"created_at": "2022-09-04T14:42:07.881227Z",
"structure_string": "Sr1 Mg3\n1.0\n3.481915 0.000000 0.000000\n0.000000 5.444842 0.000000\n0.000000 0.000000 6.303416\nSr Mg\n1 3\ndirect\n0.500000 0.000000 0.161739 Sr\n0.000000 0.000000 0.656331 Mg\n0.000000 0.500000 0.373382 Mg\n0.500000 0.500000 0.808548 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.230690991029404,
"density_atomic": 0.03347191614211308,
"volume": 119.50316746185179,
"volume_molar": 17.991622393028084,
"formula_full": "Sr1 Mg3",
"formula_reduced": "SrMg3",
"formula_anonymous": "AB3",
"energy": -6.14951566,
"energy_per_atom": -1.537378915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.14951566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020316,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.859000Z",
"spacegroup": 25
},
{
"id": "mp-574122",
"created_at": "2022-09-04T14:42:07.897564Z",
"structure_string": "U2 Al8\n1.0\n-2.175012 3.120788 6.908788\n2.175012 -3.120788 6.908788\n2.175012 3.120788 -6.908788\nU Al\n2 8\ndirect\n0.363672 0.113672 0.250000 U\n0.636328 0.886328 0.750000 U\n0.274434 0.302135 0.972299 Al\n0.170164 0.697865 0.472299 Al\n0.829836 0.302135 0.527701 Al\n0.500000 0.500000 0.000000 Al\n0.725566 0.697865 0.027701 Al\n0.859199 0.109199 0.750000 Al\n0.140801 0.890801 0.250000 Al\n0.000000 0.500000 0.500000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"U",
"Al"
],
"chemical_system": "Al-U",
"density": 6.125069251485443,
"density_atomic": 0.05331043393440811,
"volume": 187.5805402804217,
"volume_molar": 11.296364174055494,
"formula_full": "U2 Al8",
"formula_reduced": "UAl4",
"formula_anonymous": "AB4",
"energy": -53.57785211,
"energy_per_atom": -5.357785211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.57785211,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.2225801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.161000Z",
"spacegroup": 74
},
{
"id": "mp-1208165",
"created_at": "2022-09-04T14:42:07.915058Z",
"structure_string": "Y2 Zr12 P18 O72\n1.0\n4.474892 -7.750740 0.000000\n4.474892 7.750740 0.000000\n0.000000 0.000000 22.965132\nY Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.528323 Zr\n0.666667 0.333333 0.471677 Zr\n0.666667 0.333333 0.971677 Zr\n0.333333 0.666667 0.028323 Zr\n0.000000 0.000000 0.649462 Zr\n0.000000 0.000000 0.350538 Zr\n0.000000 0.000000 0.850538 Zr\n0.000000 0.000000 0.149462 Zr\n0.333333 0.666667 0.813072 Zr\n0.666667 0.333333 0.186928 Zr\n0.666667 0.333333 0.686928 Zr\n0.333333 0.666667 0.313072 Zr\n0.373189 0.318720 0.578899 P\n0.626811 0.681280 0.421101 P\n0.681280 0.054469 0.578899 P\n0.318720 0.373189 0.921101 P\n0.318720 0.945531 0.421101 P\n0.681280 0.626811 0.078899 P\n0.945531 0.626811 0.578899 P\n0.054469 0.681280 0.921101 P\n0.054469 0.373189 0.421101 P\n0.945531 0.318720 0.078899 P\n0.626811 0.945531 0.921101 P\n0.373189 0.054469 0.078899 P\n0.291688 0.000000 0.750000 P\n0.708312 0.000000 0.250000 P\n0.000000 0.291688 0.750000 P\n0.000000 0.708312 0.250000 P\n0.708312 0.708312 0.750000 P\n0.291688 0.291688 0.250000 P\n0.455408 0.282764 0.526167 O\n0.544592 0.717236 0.473833 O\n0.717236 0.172645 0.526167 O\n0.282764 0.455408 0.973833 O\n0.282764 0.827355 0.473833 O\n0.717236 0.544592 0.026167 O\n0.827355 0.544592 0.526167 O\n0.172645 0.717236 0.973833 O\n0.172645 0.455408 0.473833 O\n0.827355 0.282764 0.026167 O\n0.544592 0.827355 0.973833 O\n0.455408 0.172645 0.026167 O\n0.375442 0.491410 0.574242 O\n0.624558 0.508590 0.425758 O\n0.508590 0.884032 0.574242 O\n0.491410 0.375442 0.925758 O\n0.491410 0.115968 0.425758 O\n0.508590 0.624558 0.074242 O\n0.115968 0.624558 0.574242 O\n0.884032 0.508590 0.925758 O\n0.884032 0.375442 0.425758 O\n0.115968 0.491410 0.074242 O\n0.624558 0.115968 0.925758 O\n0.375442 0.884032 0.074242 O\n0.176911 0.167971 0.578647 O\n0.823089 0.832029 0.421353 O\n0.832029 0.008940 0.578647 O\n0.167971 0.176911 0.921353 O\n0.167971 0.991060 0.421353 O\n0.832029 0.823089 0.078647 O\n0.991060 0.823089 0.578647 O\n0.008940 0.832029 0.921353 O\n0.008940 0.176911 0.421353 O\n0.991060 0.167971 0.078647 O\n0.823089 0.991060 0.921353 O\n0.176911 0.008940 0.078647 O\n0.030837 0.204836 0.695909 O\n0.969163 0.795164 0.304091 O\n0.795164 0.826001 0.695909 O\n0.204836 0.030837 0.804091 O\n0.204836 0.173999 0.304091 O\n0.795164 0.969163 0.195909 O\n0.173999 0.969163 0.695909 O\n0.826001 0.795164 0.804091 O\n0.826001 0.030837 0.304091 O\n0.173999 0.204836 0.195909 O\n0.969163 0.173999 0.804091 O\n0.030837 0.826001 0.195909 O\n0.460402 0.314014 0.635728 O\n0.539598 0.685986 0.364272 O\n0.685986 0.146388 0.635728 O\n0.314014 0.460402 0.864272 O\n0.314014 0.853612 0.364272 O\n0.685986 0.539598 0.135728 O\n0.853612 0.539598 0.635728 O\n0.146388 0.685986 0.864272 O\n0.146388 0.460402 0.364272 O\n0.853612 0.314014 0.135728 O\n0.539598 0.853612 0.864272 O\n0.460402 0.146388 0.135728 O\n0.468108 0.158977 0.739896 O\n0.531892 0.841023 0.260104 O\n0.841023 0.309131 0.739896 O\n0.158977 0.468108 0.760104 O\n0.158977 0.690869 0.260104 O\n0.841023 0.531892 0.239896 O\n0.690869 0.531892 0.739896 O\n0.309131 0.841023 0.760104 O\n0.309131 0.468108 0.260104 O\n0.690869 0.158977 0.239896 O\n0.531892 0.690869 0.760104 O\n0.468108 0.309131 0.239896 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Y",
"Zr",
"P",
"O"
],
"chemical_system": "O-P-Y-Zr",
"density": 3.1083489611126884,
"density_atomic": 0.06528428781176622,
"volume": 1593.032619117521,
"volume_molar": 9.224487180381901,
"formula_full": "Y2 Zr12 P18 O72",
"formula_reduced": "YZr6(PO4)9",
"formula_anonymous": "AB6C9D36",
"energy": -906.04228114,
"energy_per_atom": -8.71194501096154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -856.57828114,
"band_gap": 3.6646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0487966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.397000Z",
"spacegroup": 165
},
{
"id": "mp-1112268",
"created_at": "2022-09-04T14:42:08.112981Z",
"structure_string": "Cs1 K2 Ta1 F6\n1.0\n0.000000 4.911083 4.911083\n4.911083 0.000000 4.911083\n4.911083 4.911083 0.000000\nCs K Ta F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ta\n0.790688 0.209312 0.209312 F\n0.209312 0.209312 0.790688 F\n0.209312 0.790688 0.790688 F\n0.209312 0.790688 0.209312 F\n0.790688 0.209312 0.790688 F\n0.790688 0.790688 0.209312 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Ta",
"F"
],
"chemical_system": "Cs-F-K-Ta",
"density": 3.547091798732095,
"density_atomic": 0.042212218969405815,
"volume": 236.89823098965036,
"volume_molar": 14.266344928146685,
"formula_full": "Cs1 K2 Ta1 F6",
"formula_reduced": "CsK2TaF6",
"formula_anonymous": "ABC2D6",
"energy": -54.84222906,
"energy_per_atom": -5.484222906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.07022906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5345031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.385000Z",
"spacegroup": 225
},
{
"id": "mp-1245784",
"created_at": "2022-09-04T14:42:07.812710Z",
"structure_string": "Ba8 Ru2 N8\n1.0\n7.015795 0.257157 -0.332947\n2.841310 6.487396 -0.318252\n1.547278 2.518643 8.790915\nBa Ru N\n8 2 8\ndirect\n0.820047 0.611508 0.131585 Ba\n0.179953 0.388492 0.868415 Ba\n0.709535 0.218206 0.962329 Ba\n0.290465 0.781794 0.037671 Ba\n0.732407 0.522621 0.561635 Ba\n0.267593 0.477379 0.438365 Ba\n0.226620 0.934451 0.630378 Ba\n0.773380 0.065549 0.369622 Ba\n0.757362 0.862584 0.749191 Ru\n0.242638 0.137416 0.250809 Ru\n0.970596 0.726592 0.602482 N\n0.029404 0.273408 0.397518 N\n0.969370 0.834102 0.882900 N\n0.030630 0.165898 0.117100 N\n0.671887 0.635060 0.849265 N\n0.328113 0.364940 0.150735 N\n0.445204 0.865025 0.331582 N\n0.554796 0.134975 0.668418 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 5.8629384654475105,
"density_atomic": 0.04498369298525481,
"volume": 400.1450037883776,
"volume_molar": 13.38738631791302,
"formula_full": "Ba8 Ru2 N8",
"formula_reduced": "Ba4RuN4",
"formula_anonymous": "AB4C4",
"energy": -109.02549499,
"energy_per_atom": -6.056971943888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.13749499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0005461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.350000Z",
"spacegroup": 2
},
{
"id": "mp-1176836",
"created_at": "2022-09-04T14:42:07.818508Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n5.214533 0.000000 0.000000\n0.012999 9.059725 0.000000\n0.153821 0.280344 10.359477\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.146350 0.174004 0.668040 Li\n0.185907 0.160366 0.167025 Li\n0.320980 0.331747 0.416813 Li\n0.337931 0.326513 0.916965 Li\n0.647943 0.672997 0.666672 Li\n0.686291 0.660374 0.167314 Li\n0.818909 0.832070 0.417161 Li\n0.836200 0.826992 0.917551 Li\n0.160206 0.839261 0.632806 Mn\n0.183170 0.497113 0.132499 Fe\n0.338776 0.663818 0.382664 Fe\n0.324503 0.999741 0.882801 Fe\n0.654086 0.339460 0.632000 Fe\n0.683684 0.997596 0.131816 Fe\n0.838183 0.163432 0.383571 Fe\n0.825437 0.499861 0.883480 Fe\n0.173237 0.830634 0.126323 B\n0.159179 0.500775 0.625692 B\n0.336009 0.996396 0.374892 B\n0.328134 0.665709 0.877155 B\n0.673465 0.330871 0.126314 B\n0.657962 0.003313 0.626353 B\n0.836324 0.496251 0.375675 B\n0.827628 0.166600 0.876340 B\n0.096989 0.483691 0.345159 O\n0.093301 0.177451 0.863991 O\n0.178826 0.790167 0.847526 O\n0.193177 0.873367 0.414788 O\n0.218692 0.134426 0.362899 O\n0.213407 0.533394 0.916810 O\n0.271775 0.362297 0.612842 O\n0.291070 0.965966 0.096267 O\n0.305333 0.626113 0.595141 O\n0.317367 0.708492 0.165631 O\n0.408922 0.318115 0.113010 O\n0.403924 0.018827 0.667654 O\n0.596721 0.984377 0.344760 O\n0.593288 0.676332 0.863277 O\n0.678595 0.290565 0.845186 O\n0.693893 0.373072 0.416628 O\n0.719014 0.633729 0.362696 O\n0.713448 0.034444 0.917000 O\n0.791045 0.466080 0.096234 O\n0.763834 0.864195 0.611785 O\n0.805652 0.128800 0.595712 O\n0.817510 0.208735 0.165931 O\n0.908712 0.818001 0.112938 O\n0.904409 0.512877 0.665811 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.297479818254724,
"density_atomic": 0.09807830944011985,
"volume": 489.40484673938676,
"volume_molar": 6.140135157689197,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
"formula_reduced": "Li8MnFe7(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -369.21431492,
"energy_per_atom": -7.6919648941666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.26631492,
"band_gap": 3.2986999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.0101223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.084000Z",
"spacegroup": 1
},
{
"id": "mp-1183709",
"created_at": "2022-09-04T14:42:07.822372Z",
"structure_string": "Ce1 Pa3\n1.0\n4.653349 0.000000 0.000000\n0.000000 4.653349 0.000000\n0.000000 0.000000 4.653349\nCe Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Pa"
],
"chemical_system": "Ce-Pa",
"density": 13.731367906261369,
"density_atomic": 0.03969749604676561,
"volume": 100.7620227554857,
"volume_molar": 15.17007710739645,
"formula_full": "Ce1 Pa3",
"formula_reduced": "CePa3",
"formula_anonymous": "AB3",
"energy": -34.28497268,
"energy_per_atom": -8.57124317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.28497268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.844000Z",
"spacegroup": 221
},
{
"id": "mp-781997",
"created_at": "2022-09-04T14:42:07.824975Z",
"structure_string": "Sm2 H20 S6 N6 O22\n1.0\n7.924629 0.000000 0.000000\n-0.386009 9.168038 0.000000\n-0.825675 -4.306471 8.144022\nSm H S N O\n2 20 6 6 22\ndirect\n0.217745 0.381973 0.219964 Sm\n0.782255 0.618027 0.780036 Sm\n0.128419 0.964685 0.326897 H\n0.141373 0.246366 0.625728 H\n0.200972 0.448872 0.745404 H\n0.320482 0.327534 0.884979 H\n0.323283 0.896608 0.323532 H\n0.367216 0.788501 0.785747 H\n0.270926 0.029493 0.144802 H\n0.293674 0.035912 0.974955 H\n0.399881 0.882072 0.672106 H\n0.494859 0.339273 0.995560 H\n0.505141 0.660727 0.004440 H\n0.600119 0.117928 0.327894 H\n0.706326 0.964088 0.025045 H\n0.729074 0.970507 0.855198 H\n0.632784 0.211499 0.214253 H\n0.676717 0.103392 0.676468 H\n0.679518 0.672466 0.115021 H\n0.799028 0.551128 0.254596 H\n0.858627 0.753634 0.374272 H\n0.871581 0.035315 0.673103 H\n0.134747 0.762117 0.619131 S\n0.145100 0.721219 0.104467 S\n0.399068 0.322327 0.584349 S\n0.600932 0.677673 0.415651 S\n0.854900 0.278781 0.895533 S\n0.865253 0.237883 0.380869 S\n0.241598 0.332779 0.696347 N\n0.220709 0.907890 0.253397 N\n0.315016 0.861855 0.740503 N\n0.684984 0.138145 0.259497 N\n0.779291 0.092110 0.746603 N\n0.758402 0.667221 0.303653 N\n0.020891 0.252139 0.959053 O\n0.034937 0.729821 0.730260 O\n0.063540 0.874262 0.564164 O\n0.125399 0.607000 0.175470 O\n0.173068 0.605262 0.483509 O\n0.270597 0.673693 0.988011 O\n0.370203 0.335679 0.991764 O\n0.326070 0.297958 0.421866 O\n0.297850 0.102806 0.095145 O\n0.497273 0.484878 0.681702 O\n0.489458 0.182901 0.570631 O\n0.510542 0.817099 0.429369 O\n0.502727 0.515122 0.318298 O\n0.702150 0.897194 0.904855 O\n0.673930 0.702042 0.578134 O\n0.629797 0.664321 0.008236 O\n0.729403 0.326307 0.011989 O\n0.826932 0.394738 0.516491 O\n0.874601 0.393000 0.824530 O\n0.936460 0.125738 0.435836 O\n0.965063 0.270179 0.269740 O\n0.979109 0.747861 0.040947 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Sm",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-Sm",
"density": 2.6641358985614154,
"density_atomic": 0.09464414336029063,
"volume": 591.6900720081496,
"volume_molar": 6.3629301784421655,
"formula_full": "Sm2 H20 S6 N6 O22",
"formula_reduced": "SmH10S3N3O11",
"formula_anonymous": "AB3C3D10E11",
"energy": -342.55732857,
"energy_per_atom": -6.117095153035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.27732857,
"band_gap": 5.4745,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.285000Z",
"spacegroup": 2
},
{
"id": "mp-3523",
"created_at": "2022-09-04T14:42:07.827161Z",
"structure_string": "Sr4 Gd8 O16\n1.0\n3.486782 0.000000 0.000000\n0.000000 10.251976 0.000000\n0.000000 0.000000 12.150459\nSr Gd O\n4 8 16\ndirect\n0.750000 0.747348 0.148276 Sr\n0.250000 0.252652 0.851724 Sr\n0.750000 0.247348 0.351724 Sr\n0.250000 0.752652 0.648276 Sr\n0.250000 0.423734 0.111713 Gd\n0.750000 0.576266 0.888287 Gd\n0.250000 0.923734 0.388287 Gd\n0.750000 0.076266 0.611713 Gd\n0.750000 0.079288 0.112051 Gd\n0.250000 0.920712 0.887949 Gd\n0.750000 0.579288 0.387949 Gd\n0.250000 0.420712 0.612051 Gd\n0.250000 0.425682 0.421572 O\n0.750000 0.574318 0.578428 O\n0.250000 0.925682 0.078428 O\n0.750000 0.074318 0.921572 O\n0.250000 0.511897 0.784234 O\n0.750000 0.488103 0.215766 O\n0.250000 0.011897 0.715766 O\n0.750000 0.988103 0.284234 O\n0.250000 0.127998 0.479887 O\n0.750000 0.872002 0.520113 O\n0.250000 0.627998 0.020113 O\n0.750000 0.372002 0.979887 O\n0.750000 0.287252 0.678797 O\n0.250000 0.712748 0.321203 O\n0.750000 0.787252 0.821203 O\n0.250000 0.212748 0.178797 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Gd",
"O"
],
"chemical_system": "Gd-O-Sr",
"density": 7.128194313094925,
"density_atomic": 0.06446633354554014,
"volume": 434.3352329820388,
"volume_molar": 9.341528250161545,
"formula_full": "Sr4 Gd8 O16",
"formula_reduced": "SrGd2O4",
"formula_anonymous": "AB2C4",
"energy": -300.7504857,
"energy_per_atom": -10.741088775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.7584857,
"band_gap": 3.0774,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.016125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.845000Z",
"spacegroup": 62
},
{
"id": "mp-1213314",
"created_at": "2022-09-04T14:42:07.829723Z",
"structure_string": "Cu10 As4 H8 O24\n1.0\n5.842087 0.000000 0.000000\n0.000000 4.658217 0.000000\n0.000000 0.820737 17.749088\nCu As H O\n10 4 8 24\ndirect\n0.683184 0.504212 0.252689 Cu\n0.316816 0.495788 0.747311 Cu\n0.183184 0.495788 0.247311 Cu\n0.816816 0.504212 0.752689 Cu\n0.522081 0.455829 0.084600 Cu\n0.477919 0.544171 0.915400 Cu\n0.022081 0.544171 0.415400 Cu\n0.977919 0.455829 0.584600 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.917808 0.978317 0.131017 As\n0.082192 0.021683 0.868983 As\n0.417808 0.021683 0.368983 As\n0.582192 0.978317 0.631017 As\n0.298862 0.874078 0.016462 H\n0.701138 0.125922 0.983538 H\n0.798862 0.125922 0.483538 H\n0.201138 0.874078 0.516462 H\n0.427972 0.857912 0.175182 H\n0.572028 0.142088 0.824818 H\n0.927972 0.142088 0.324818 H\n0.072028 0.857912 0.675182 H\n0.932835 0.746725 0.211832 O\n0.067165 0.253275 0.788168 O\n0.432835 0.253275 0.288168 O\n0.567165 0.746725 0.711832 O\n0.680856 0.183847 0.151375 O\n0.319144 0.816153 0.848625 O\n0.180856 0.816153 0.348625 O\n0.819144 0.183847 0.651375 O\n0.318370 0.665431 0.011921 O\n0.681630 0.334569 0.988079 O\n0.818370 0.334569 0.488079 O\n0.181630 0.665431 0.511921 O\n0.664200 0.835095 0.378780 O\n0.335800 0.164905 0.621220 O\n0.164200 0.164905 0.121220 O\n0.835800 0.835095 0.878780 O\n0.434307 0.645608 0.181883 O\n0.565693 0.354392 0.818117 O\n0.934307 0.354392 0.318117 O\n0.065693 0.645608 0.681883 O\n0.834721 0.785077 0.054582 O\n0.165279 0.214923 0.945418 O\n0.334721 0.214923 0.445418 O\n0.665279 0.785077 0.554582 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Cu",
"As",
"H",
"O"
],
"chemical_system": "As-Cu-H-O",
"density": 4.562682256228983,
"density_atomic": 0.09523444449122295,
"volume": 483.0185154725135,
"volume_molar": 6.323490195351554,
"formula_full": "Cu10 As4 H8 O24",
"formula_reduced": "Cu5As2(HO3)4",
"formula_anonymous": "A2B4C5D12",
"energy": -260.9618878,
"energy_per_atom": -5.673084517391304,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.4738878,
"band_gap": 0.1701000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.003615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.582000Z",
"spacegroup": 14
}
]
}