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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=10125",
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"results": [
{
"id": "mp-1022947",
"created_at": "2022-09-04T14:45:59.234721Z",
"structure_string": "Mg12 Mn2 Mo2\n1.0\n4.879489 0.000000 0.000000\n0.000000 5.939131 0.000000\n0.000000 0.000000 10.757903\nMg Mn Mo\n12 2 2\ndirect\n0.500000 0.250297 0.419870 Mg\n0.500000 0.749703 0.419870 Mg\n0.000000 0.745212 0.087726 Mg\n0.000000 0.254788 0.087726 Mg\n0.000000 0.000000 0.323504 Mg\n0.000000 0.500000 0.323430 Mg\n0.500000 0.750297 0.919870 Mg\n0.500000 0.249703 0.919870 Mg\n0.000000 0.245212 0.587726 Mg\n0.000000 0.754788 0.587726 Mg\n0.000000 0.500000 0.823504 Mg\n0.000000 0.000000 0.823430 Mg\n0.500000 0.000000 0.166060 Mn\n0.500000 0.500000 0.666060 Mn\n0.500000 0.500000 0.171808 Mo\n0.500000 0.000000 0.671808 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 3.16070194075077,
"density_atomic": 0.051321000060336436,
"volume": 311.76321547104146,
"volume_molar": 11.734262295980134,
"formula_full": "Mg12 Mn2 Mo2",
"formula_reduced": "Mg6MnMo",
"formula_anonymous": "ABC6",
"energy": -54.67836922,
"energy_per_atom": -3.41739807625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -54.67836922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9794874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.627000Z",
"spacegroup": 38
},
{
"id": "mp-1028068",
"created_at": "2022-09-04T14:46:57.281209Z",
"structure_string": "Mg14 Mn1 Mo1\n1.0\n6.283016 0.053234 0.000000\n-3.095406 5.361400 0.000000\n0.000000 0.000000 9.967161\nMg Mn Mo\n14 1 1\ndirect\n0.168304 0.334151 0.625000 Mg\n0.167426 0.833712 0.625000 Mg\n0.665786 0.333632 0.125000 Mg\n0.664694 0.332789 0.625000 Mg\n0.665786 0.832153 0.125000 Mg\n0.664694 0.831904 0.625000 Mg\n0.325535 0.159713 0.362322 Mg\n0.325535 0.159713 0.887678 Mg\n0.325535 0.665823 0.362322 Mg\n0.325535 0.665823 0.887678 Mg\n0.842166 0.171084 0.370422 Mg\n0.842166 0.171084 0.879578 Mg\n0.845311 0.672656 0.367784 Mg\n0.845311 0.672656 0.882216 Mg\n0.168092 0.334046 0.125000 Mn\n0.158122 0.829061 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 2.417265792559264,
"density_atomic": 0.047422328189148676,
"volume": 337.39381027819655,
"volume_molar": 12.698956356550214,
"formula_full": "Mg14 Mn1 Mo1",
"formula_reduced": "Mg14MnMo",
"formula_anonymous": "ABC14",
"energy": -40.10941479,
"energy_per_atom": -2.506838424375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.10941479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5538643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.691000Z",
"spacegroup": 38
},
{
"id": "mp-1028059",
"created_at": "2022-09-04T14:41:22.839820Z",
"structure_string": "Mg14 Mn1 Mo1\n1.0\n6.281850 0.000000 -0.000000\n-3.140925 5.440241 0.000000\n-0.000000 0.000000 9.886257\nMg Mn Mo\n14 1 1\ndirect\n0.168203 0.834101 0.125000 Mg\n0.168527 0.834263 0.625000 Mg\n0.665899 0.331797 0.125000 Mg\n0.665737 0.331473 0.625000 Mg\n0.665899 0.834101 0.125000 Mg\n0.665737 0.834263 0.625000 Mg\n0.325768 0.174232 0.378800 Mg\n0.325768 0.174232 0.871200 Mg\n0.325768 0.651537 0.378800 Mg\n0.325768 0.651537 0.871200 Mg\n0.848463 0.174232 0.378800 Mg\n0.848463 0.174232 0.871200 Mg\n0.833333 0.666667 0.375595 Mg\n0.833333 0.666667 0.874405 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 2.413925819410974,
"density_atomic": 0.047356804032364315,
"volume": 337.8606374928801,
"volume_molar": 12.716526976534107,
"formula_full": "Mg14 Mn1 Mo1",
"formula_reduced": "Mg14MnMo",
"formula_anonymous": "ABC14",
"energy": -39.88090197,
"energy_per_atom": -2.492556373125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.88090197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5291602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.728000Z",
"spacegroup": 187
},
{
"id": "mp-1022954",
"created_at": "2022-09-04T14:46:09.104905Z",
"structure_string": "Mg12 Mn2 Mo2\n1.0\n4.772875 0.000000 0.000000\n0.000000 5.977050 0.000000\n0.000000 0.000000 10.882517\nMg Mn Mo\n12 2 2\ndirect\n0.000000 0.760313 0.580935 Mg\n0.000000 0.239687 0.580935 Mg\n0.000000 0.500000 0.830259 Mg\n0.500000 0.243230 0.921311 Mg\n0.500000 0.756770 0.921311 Mg\n0.500000 0.500000 0.669381 Mg\n0.000000 0.260313 0.080935 Mg\n0.000000 0.739687 0.080935 Mg\n0.000000 0.000000 0.330259 Mg\n0.500000 0.743230 0.421311 Mg\n0.500000 0.256770 0.421311 Mg\n0.500000 0.000000 0.169381 Mg\n0.000000 0.000000 0.807187 Mn\n0.000000 0.500000 0.307187 Mn\n0.500000 0.000000 0.688680 Mo\n0.500000 0.500000 0.188680 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 3.1740379244181103,
"density_atomic": 0.051537539307448615,
"volume": 310.4533164564097,
"volume_molar": 11.684959819433272,
"formula_full": "Mg12 Mn2 Mo2",
"formula_reduced": "Mg6MnMo",
"formula_anonymous": "ABC6",
"energy": -55.3219436,
"energy_per_atom": -3.457621475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.3219436,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.558272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.911000Z",
"spacegroup": 38
},
{
"id": "mp-1246769",
"created_at": "2022-09-04T14:48:15.292866Z",
"structure_string": "Mg2 Mn2 Mo2 S8\n1.0\n6.440301 0.000976 3.720096\n2.135811 6.010784 3.740695\n0.025771 0.043462 7.395592\nMg Mn Mo S\n2 2 2 8\ndirect\n0.880097 0.869825 0.869880 Mg\n0.119925 0.130162 0.130112 Mg\n0.500027 0.499982 0.999999 Mn\n0.499920 0.000030 0.500027 Mn\n0.500013 0.499996 0.499996 Mo\n0.999997 0.500001 0.500000 Mo\n0.739704 0.736772 0.736803 S\n0.257093 0.264522 0.721249 S\n0.257122 0.721226 0.264496 S\n0.713262 0.263258 0.263202 S\n0.742881 0.278762 0.735499 S\n0.286748 0.736747 0.736778 S\n0.260305 0.263222 0.263200 S\n0.742910 0.735489 0.278759 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Mo",
"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.5360010915715687,
"density_atomic": 0.049122916677235236,
"volume": 284.9993637793894,
"volume_molar": 12.25933060849949,
"formula_full": "Mg2 Mn2 Mo2 S8",
"formula_reduced": "MgMnMoS4",
"formula_anonymous": "ABCD4",
"energy": -89.85363191,
"energy_per_atom": -6.418116565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.82963191,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.982483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.624000Z",
"spacegroup": 74
},
{
"id": "mp-1246428",
"created_at": "2022-09-04T14:40:33.167122Z",
"structure_string": "Mg2 Mn3 Mo1 S8\n1.0\n6.373463 0.027213 3.722666\n2.149731 6.008983 3.723414\n0.041695 0.030378 7.373109\nMg Mn Mo S\n2 3 1 8\ndirect\n0.872512 0.872740 0.872302 Mg\n0.127483 0.127263 0.127682 Mg\n0.500016 0.499996 0.999993 Mn\n0.000027 0.500017 0.500026 Mn\n0.499950 0.999987 0.500037 Mn\n0.500012 0.499996 0.499989 Mo\n0.736233 0.736256 0.736180 S\n0.262137 0.262096 0.718459 S\n0.262002 0.718744 0.262092 S\n0.718609 0.262011 0.262162 S\n0.737999 0.281252 0.737888 S\n0.281388 0.737986 0.737833 S\n0.263771 0.263738 0.263819 S\n0.737866 0.737914 0.281538 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Mo",
"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.3495385478159614,
"density_atomic": 0.049904119810940305,
"volume": 280.53796065411876,
"volume_molar": 12.067422054160321,
"formula_full": "Mg2 Mn3 Mo1 S8",
"formula_reduced": "Mg2Mn3MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -88.72110639,
"energy_per_atom": -6.337221885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.69710639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0025349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.308000Z",
"spacegroup": 166
},
{
"id": "mp-1247108",
"created_at": "2022-09-04T14:47:21.014285Z",
"structure_string": "Mg2 Mn1 Mo3 S8\n1.0\n6.451537 0.000219 3.724320\n2.150761 5.998503 3.724212\n-0.000259 -0.000312 7.449091\nMg Mn Mo S\n2 1 3 8\ndirect\n0.876837 0.869530 0.876839 Mg\n0.123161 0.130531 0.123124 Mg\n0.499863 0.999824 0.500233 Mn\n0.500101 0.500001 0.499879 Mo\n0.499986 0.499984 0.000012 Mo\n0.000025 0.500015 0.500026 Mo\n0.740315 0.736660 0.740286 S\n0.259810 0.263267 0.717244 S\n0.260527 0.718435 0.260468 S\n0.717225 0.263220 0.259808 S\n0.739506 0.281609 0.739463 S\n0.282723 0.736756 0.740198 S\n0.259691 0.263369 0.259704 S\n0.740235 0.736794 0.282716 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Mo",
"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.73188929603634,
"density_atomic": 0.04856324785083593,
"volume": 288.28384878625894,
"volume_molar": 12.400613687324332,
"formula_full": "Mg2 Mn1 Mo3 S8",
"formula_reduced": "Mg2MnMo3S8",
"formula_anonymous": "AB2C3D8",
"energy": -90.84188054,
"energy_per_atom": -6.488705752857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.81788054,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7504832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.111000Z",
"spacegroup": 166
},
{
"id": "mp-1246522",
"created_at": "2022-09-04T14:43:07.413138Z",
"structure_string": "Mg8 Mn2 N8\n1.0\n5.386185 -0.045976 -0.050176\n1.963850 5.037750 0.144198\n1.389378 2.405892 7.815810\nMg Mn N\n8 2 8\ndirect\n0.733363 0.626147 0.199744 Mg\n0.266637 0.373853 0.800256 Mg\n0.748134 0.248919 0.997735 Mg\n0.251866 0.751081 0.002265 Mg\n0.736423 0.474698 0.580276 Mg\n0.263577 0.525302 0.419724 Mg\n0.255634 0.938503 0.589923 Mg\n0.744366 0.061497 0.410077 Mg\n0.723399 0.837896 0.769090 Mn\n0.276602 0.162104 0.230910 Mn\n0.988968 0.694196 0.612990 N\n0.011032 0.305804 0.387010 N\n0.843820 0.859376 0.954662 N\n0.156180 0.140624 0.045338 N\n0.507492 0.608395 0.801862 N\n0.492508 0.391605 0.198138 N\n0.496652 0.818956 0.377449 N\n0.503348 0.181044 0.622551 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.276486216385255,
"density_atomic": 0.08530070995360653,
"volume": 211.01817335154496,
"volume_molar": 7.0598952380060265,
"formula_full": "Mg8 Mn2 N8",
"formula_reduced": "Mg4MnN4",
"formula_anonymous": "AB4C4",
"energy": -111.22125861,
"energy_per_atom": -6.178958811666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -108.33325861,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0018585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.765000Z",
"spacegroup": 2
},
{
"id": "mp-1245719",
"created_at": "2022-09-04T14:42:45.806522Z",
"structure_string": "Mg4 Mn4 N8\n1.0\n5.559338 0.000000 0.000000\n0.000000 6.414643 0.000000\n0.000000 0.000000 5.143263\nMg Mn N\n4 4 8\ndirect\n0.595017 0.878845 0.997482 Mg\n0.404983 0.121155 0.497482 Mg\n0.904983 0.378845 0.497482 Mg\n0.095017 0.621155 0.997482 Mg\n0.574067 0.371707 0.006829 Mn\n0.425933 0.628293 0.506829 Mn\n0.925933 0.871707 0.506829 Mn\n0.074067 0.128293 0.006829 Mn\n0.554058 0.398685 0.354836 N\n0.445942 0.601315 0.854836 N\n0.945942 0.898685 0.854836 N\n0.054058 0.101315 0.354836 N\n0.609175 0.852658 0.410854 N\n0.390825 0.147342 0.910854 N\n0.890825 0.352658 0.910854 N\n0.109175 0.647342 0.410854 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.8841695924315043,
"density_atomic": 0.08723397845012588,
"volume": 183.41476892685398,
"volume_molar": 6.90343472462743,
"formula_full": "Mg4 Mn4 N8",
"formula_reduced": "MgMnN2",
"formula_anonymous": "ABC2",
"energy": -119.86070521,
"energy_per_atom": -7.491294075625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.97270521,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.0411061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.681000Z",
"spacegroup": 33
},
{
"id": "mp-1246692",
"created_at": "2022-09-04T14:44:14.972479Z",
"structure_string": "Mg8 Mn3 N8\n1.0\n8.512462 -0.128684 -0.156521\n1.191304 4.216338 0.000000\n1.665463 -0.470568 6.350998\nMg Mn N\n8 3 8\ndirect\n0.051240 0.974379 0.758437 Mg\n0.948760 0.025621 0.241563 Mg\n0.674162 0.662919 0.473170 Mg\n0.325838 0.337081 0.526830 Mg\n0.808921 0.595540 0.967131 Mg\n0.191079 0.404460 0.032869 Mg\n0.391123 0.804438 0.200761 Mg\n0.608877 0.195562 0.799239 Mg\n0.000000 0.500000 0.500000 Mn\n0.374680 0.812659 0.790067 Mn\n0.625320 0.187341 0.209933 Mn\n0.196738 0.901630 0.014745 N\n0.803262 0.098370 0.985255 N\n0.334900 0.832550 0.541393 N\n0.665100 0.167450 0.458607 N\n0.583590 0.708205 0.815878 N\n0.416410 0.291795 0.184122 N\n0.944988 0.527507 0.258794 N\n0.055012 0.472493 0.741206 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.401137738985968,
"density_atomic": 0.08257035588278572,
"volume": 230.1067955547122,
"volume_molar": 7.293344803489576,
"formula_full": "Mg8 Mn3 N8",
"formula_reduced": "Mg8Mn3N8",
"formula_anonymous": "A3B8C8",
"energy": -119.29034135,
"energy_per_atom": -6.278439018421053,
"energy_above_hull": null,
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"energy_uncorrected": -116.40234135,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.9977992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.349000Z",
"spacegroup": 12
},
{
"id": "mp-1245658",
"created_at": "2022-09-04T14:39:11.121212Z",
"structure_string": "Mg16 Mn16 N32\n1.0\n5.178123 0.000000 0.000000\n0.000000 11.270374 0.000000\n0.000000 0.000000 13.384096\nMg Mn N\n16 16 32\ndirect\n0.591868 0.049022 0.177793 Mg\n0.091868 0.450978 0.822207 Mg\n0.408132 0.549022 0.322207 Mg\n0.908132 0.950978 0.677793 Mg\n0.408132 0.950978 0.822207 Mg\n0.908132 0.549022 0.177793 Mg\n0.591868 0.450978 0.677793 Mg\n0.091868 0.049022 0.322207 Mg\n0.855608 0.296120 0.066468 Mg\n0.355608 0.203880 0.933532 Mg\n0.144392 0.796120 0.433532 Mg\n0.644392 0.703880 0.566468 Mg\n0.144392 0.703880 0.933532 Mg\n0.644392 0.796120 0.066468 Mg\n0.855608 0.203880 0.566468 Mg\n0.355608 0.296120 0.433532 Mg\n0.623352 0.950446 0.437494 Mn\n0.123352 0.549554 0.562506 Mn\n0.376648 0.450446 0.062506 Mn\n0.876648 0.049554 0.937494 Mn\n0.376648 0.049554 0.562506 Mn\n0.876648 0.450446 0.437494 Mn\n0.623352 0.549554 0.937494 Mn\n0.123352 0.950446 0.062506 Mn\n0.834142 0.304218 0.300557 Mn\n0.334142 0.195782 0.699443 Mn\n0.165858 0.804218 0.199443 Mn\n0.665858 0.695782 0.800557 Mn\n0.165858 0.695782 0.699443 Mn\n0.665858 0.804218 0.300557 Mn\n0.834142 0.195782 0.800557 Mn\n0.334142 0.304218 0.199443 Mn\n0.785045 0.473904 0.310372 N\n0.285045 0.026096 0.689628 N\n0.214955 0.973904 0.189628 N\n0.714955 0.526096 0.810372 N\n0.214955 0.526096 0.689628 N\n0.714955 0.973904 0.310372 N\n0.785045 0.026096 0.810372 N\n0.285045 0.473904 0.189628 N\n0.768826 0.297341 0.440092 N\n0.268826 0.202659 0.559908 N\n0.231174 0.797341 0.059908 N\n0.731174 0.702659 0.940092 N\n0.231174 0.702659 0.559908 N\n0.731174 0.797341 0.440092 N\n0.768826 0.202659 0.940092 N\n0.268826 0.297341 0.059908 N\n0.718681 0.469527 0.051298 N\n0.218681 0.030473 0.948702 N\n0.281319 0.969527 0.448702 N\n0.781319 0.530473 0.551298 N\n0.281319 0.530473 0.948702 N\n0.781319 0.969527 0.051298 N\n0.718681 0.030473 0.551298 N\n0.218681 0.469527 0.448702 N\n0.659593 0.233721 0.198000 N\n0.159593 0.266279 0.802000 N\n0.340407 0.733721 0.302000 N\n0.840407 0.766279 0.698000 N\n0.340407 0.766279 0.802000 N\n0.840407 0.733721 0.198000 N\n0.659593 0.266279 0.698000 N\n0.159593 0.233721 0.302000 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.648318495590213,
"density_atomic": 0.08193703427462397,
"volume": 781.0875822707303,
"volume_molar": 7.349717759878779,
"formula_full": "Mg16 Mn16 N32",
"formula_reduced": "MgMnN2",
"formula_anonymous": "ABC2",
"energy": -475.77170889,
"energy_per_atom": -7.43393295140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.21970889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9842843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.436000Z",
"spacegroup": 61
},
{
"id": "mp-1245970",
"created_at": "2022-09-04T14:41:02.259971Z",
"structure_string": "Mg2 Mn2 N4\n1.0\n5.441296 0.352578 -0.475427\n-2.154258 3.997986 0.000000\n-6.574074 -3.542348 4.776615\nMg Mn N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.750000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.945657 0.125000 N\n0.500000 0.054343 0.625000 N\n0.608685 0.554343 0.429343 N\n0.391315 0.445657 0.820657 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.8965550127326645,
"density_atomic": 0.08751214073473686,
"volume": 91.41588735955239,
"volume_molar": 6.881491767244115,
"formula_full": "Mg2 Mn2 N4",
"formula_reduced": "MgMnN2",
"formula_anonymous": "ABC2",
"energy": -59.85840524,
"energy_per_atom": -7.482300655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.41440524,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0389015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.250000Z",
"spacegroup": 122
}
]
}