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=10377",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10375",
"results": [
{
"id": "mp-1232108",
"created_at": "2022-09-04T14:40:13.021222Z",
"structure_string": "Ce16 Mg8 Se32\n1.0\n13.640067 0.000000 0.000000\n0.000000 8.209317 0.000000\n0.000000 0.000000 13.704098\nCe Mg Se\n16 8 32\ndirect\n0.107963 0.884865 0.685852 Ce\n0.892037 0.115135 0.185852 Ce\n0.392037 0.884865 0.185852 Ce\n0.607963 0.115135 0.685852 Ce\n0.125755 0.383830 0.326066 Ce\n0.874245 0.616170 0.826066 Ce\n0.374245 0.383830 0.826066 Ce\n0.625755 0.616170 0.326066 Ce\n0.133468 0.630257 0.992917 Ce\n0.866532 0.369743 0.492917 Ce\n0.366532 0.630257 0.492917 Ce\n0.633468 0.369743 0.992917 Ce\n0.134421 0.130374 0.993009 Ce\n0.865579 0.869626 0.493009 Ce\n0.365579 0.130374 0.493009 Ce\n0.634421 0.869626 0.993009 Ce\n0.110727 0.384579 0.692491 Mg\n0.889273 0.615421 0.192491 Mg\n0.389273 0.384579 0.192491 Mg\n0.610727 0.615421 0.692491 Mg\n0.125090 0.879835 0.320225 Mg\n0.874910 0.120165 0.820225 Mg\n0.374910 0.879835 0.820225 Mg\n0.625090 0.120165 0.320225 Mg\n0.010787 0.880675 0.879677 Se\n0.989213 0.119325 0.379677 Se\n0.489213 0.880675 0.379677 Se\n0.510787 0.119325 0.879677 Se\n0.028292 0.381459 0.129323 Se\n0.971708 0.618541 0.629323 Se\n0.471708 0.381459 0.629323 Se\n0.528292 0.618541 0.129323 Se\n0.023830 0.372960 0.868225 Se\n0.976170 0.627040 0.368225 Se\n0.476170 0.372960 0.368225 Se\n0.523830 0.627040 0.868225 Se\n0.045183 0.873733 0.139664 Se\n0.954817 0.126268 0.639664 Se\n0.454817 0.873733 0.639664 Se\n0.545183 0.126268 0.139664 Se\n0.208579 0.880855 0.497655 Se\n0.791421 0.119145 0.997655 Se\n0.291421 0.880855 0.997655 Se\n0.708579 0.119145 0.497655 Se\n0.209810 0.381730 0.522551 Se\n0.790190 0.618270 0.022551 Se\n0.290190 0.381730 0.022551 Se\n0.709810 0.618270 0.522551 Se\n0.232424 0.134221 0.773132 Se\n0.767576 0.865779 0.273132 Se\n0.267576 0.134221 0.273132 Se\n0.732424 0.865779 0.773132 Se\n0.233462 0.636598 0.776213 Se\n0.766538 0.363402 0.276213 Se\n0.266538 0.636598 0.276213 Se\n0.733462 0.363402 0.776213 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Se"
],
"chemical_system": "Ce-Mg-Se",
"density": 5.37057501866159,
"density_atomic": 0.03649337598748436,
"volume": 1534.525060635814,
"volume_molar": 16.502010562315014,
"formula_full": "Ce16 Mg8 Se32",
"formula_reduced": "Ce2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -324.23370568,
"energy_per_atom": -5.789887601428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.12970568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5650255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.123000Z",
"spacegroup": 29
},
{
"id": "mp-555385",
"created_at": "2022-09-04T14:40:12.729659Z",
"structure_string": "Ca8 Mn8 B16 O40\n1.0\n11.552311 0.000000 0.000000\n0.000000 5.736486 0.000000\n0.000000 2.727570 12.236230\nCa Mn B O\n8 8 16 40\ndirect\n0.880812 0.873704 0.091554 Ca\n0.619188 0.373704 0.091554 Ca\n0.380812 0.626296 0.908446 Ca\n0.119188 0.126296 0.908446 Ca\n0.872034 0.853536 0.586874 Ca\n0.627966 0.353536 0.586874 Ca\n0.127966 0.146464 0.413126 Ca\n0.372034 0.646464 0.413126 Ca\n0.128163 0.755027 0.235986 Mn\n0.627786 0.749563 0.262204 Mn\n0.371837 0.255027 0.235986 Mn\n0.871837 0.244973 0.764014 Mn\n0.372214 0.250437 0.737796 Mn\n0.628163 0.744973 0.764014 Mn\n0.872214 0.249563 0.262204 Mn\n0.127786 0.750437 0.737796 Mn\n0.875019 0.370176 0.990839 B\n0.880816 0.352218 0.488671 B\n0.119184 0.647782 0.511329 B\n0.875689 0.699996 0.327323 B\n0.380816 0.147782 0.511329 B\n0.624981 0.870176 0.990839 B\n0.115582 0.293352 0.172052 B\n0.624311 0.199996 0.327323 B\n0.384418 0.793352 0.172052 B\n0.615582 0.206648 0.827948 B\n0.619184 0.852218 0.488671 B\n0.124981 0.629824 0.009161 B\n0.375689 0.800004 0.672677 B\n0.884418 0.706648 0.827948 B\n0.375019 0.129824 0.009161 B\n0.124311 0.300004 0.672677 B\n0.086663 0.800468 0.062194 O\n0.946271 0.605407 0.259277 O\n0.665776 0.777004 0.590820 O\n0.053729 0.394593 0.740723 O\n0.676817 0.808408 0.091005 O\n0.309601 0.896021 0.233807 O\n0.112309 0.380767 0.057186 O\n0.165776 0.722996 0.409180 O\n0.446271 0.894593 0.740723 O\n0.194972 0.111137 0.714761 O\n0.176817 0.691592 0.908995 O\n0.809601 0.603979 0.766193 O\n0.074161 0.808149 0.566181 O\n0.425839 0.308149 0.566181 O\n0.823183 0.308408 0.091005 O\n0.305028 0.611137 0.714761 O\n0.834224 0.277004 0.590820 O\n0.887691 0.619233 0.942814 O\n0.045773 0.107193 0.221703 O\n0.694972 0.388863 0.285239 O\n0.690399 0.103979 0.766193 O\n0.190399 0.396021 0.233807 O\n0.574161 0.691851 0.433819 O\n0.545773 0.392807 0.778297 O\n0.805028 0.888863 0.285239 O\n0.627454 0.102325 0.442271 O\n0.387691 0.880767 0.057186 O\n0.954227 0.892807 0.778297 O\n0.372546 0.897675 0.557729 O\n0.454227 0.607193 0.221703 O\n0.913337 0.199532 0.937806 O\n0.553729 0.105407 0.259277 O\n0.334224 0.222996 0.409180 O\n0.872546 0.602325 0.442271 O\n0.612309 0.119233 0.942814 O\n0.586663 0.699532 0.937806 O\n0.413337 0.300468 0.062194 O\n0.127454 0.397675 0.557729 O\n0.323183 0.191592 0.908995 O\n0.925839 0.191851 0.433819 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"B",
"O"
],
"chemical_system": "B-Ca-Mn-O",
"density": 3.2213474122410704,
"density_atomic": 0.08879122642697461,
"volume": 810.8909280492439,
"volume_molar": 6.7823601523883035,
"formula_full": "Ca8 Mn8 B16 O40",
"formula_reduced": "CaMnB2O5",
"formula_anonymous": "ABC2D5",
"energy": -601.5276307099999,
"energy_per_atom": -8.354550426527776,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.70363071,
"band_gap": 1.5225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0005231,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.670000Z",
"spacegroup": 14
},
{
"id": "mp-705004",
"created_at": "2022-09-04T14:40:12.749438Z",
"structure_string": "Li2 Ni2 P10 O30\n1.0\n9.493576 0.000000 0.000000\n0.000000 5.384713 0.000000\n0.000000 4.696872 12.359125\nLi Ni P O\n2 2 10 30\ndirect\n0.295239 0.939585 0.416933 Li\n0.704761 0.939585 0.916933 Li\n0.985208 0.031122 0.497805 Ni\n0.014792 0.031122 0.997805 Ni\n0.000405 0.016849 0.247231 P\n0.521608 0.552606 0.353084 P\n0.192911 0.367712 0.584558 P\n0.181417 0.628788 0.912975 P\n0.478691 0.445698 0.647397 P\n0.818583 0.628788 0.412975 P\n0.521309 0.445698 0.147397 P\n0.807089 0.367712 0.084558 P\n0.999595 0.016849 0.747231 P\n0.478392 0.552606 0.853084 P\n0.891056 0.771809 0.296402 O\n0.104292 0.269231 0.695673 O\n0.514946 0.281321 0.934345 O\n0.344838 0.693632 0.882036 O\n0.149442 0.771326 0.989459 O\n0.841575 0.205990 0.014650 O\n0.398382 0.742619 0.331288 O\n0.850558 0.771326 0.489459 O\n0.108944 0.771809 0.796402 O\n0.585794 0.512617 0.247573 O\n0.922520 0.059520 0.839923 O\n0.819720 0.664448 0.034416 O\n0.494632 0.706121 0.553782 O\n0.610192 0.277890 0.676534 O\n0.650353 0.273174 0.129277 O\n0.077911 0.967680 0.157193 O\n0.655162 0.693632 0.382036 O\n0.349647 0.273174 0.629277 O\n0.601618 0.742619 0.831288 O\n0.485054 0.281321 0.434345 O\n0.846481 0.337000 0.448537 O\n0.077480 0.059520 0.339923 O\n0.895708 0.269231 0.195673 O\n0.922089 0.967680 0.657193 O\n0.158425 0.205990 0.514650 O\n0.414206 0.512617 0.747573 O\n0.505368 0.706121 0.053782 O\n0.389808 0.277890 0.176534 O\n0.180280 0.664448 0.534416 O\n0.153519 0.337000 0.948537 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.420600675702925,
"density_atomic": 0.06964221242937611,
"volume": 631.8007206422429,
"volume_molar": 8.647256527220511,
"formula_full": "Li2 Ni2 P10 O30",
"formula_reduced": "LiNi(PO3)5",
"formula_anonymous": "ABC5D15",
"energy": -318.44126641,
"energy_per_atom": -7.237301509318183,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.74926641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1704854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.942000Z",
"spacegroup": 7
},
{
"id": "mp-1210814",
"created_at": "2022-09-04T14:40:12.754210Z",
"structure_string": "Na4 P4 O24\n1.0\n3.915756 6.420555 0.000000\n-3.915756 6.420555 0.000000\n0.000000 5.804975 10.827138\nNa P O\n4 4 24\ndirect\n0.360839 0.160127 0.255628 Na\n0.639161 0.839873 0.744372 Na\n0.839873 0.639161 0.244372 Na\n0.160127 0.360839 0.755628 Na\n0.873128 0.144383 0.106575 P\n0.126872 0.855617 0.893425 P\n0.855617 0.126872 0.393425 P\n0.144383 0.873128 0.606575 P\n0.736050 0.981155 0.468930 O\n0.263950 0.018845 0.531070 O\n0.018845 0.263950 0.031070 O\n0.981155 0.736050 0.968930 O\n0.461511 0.722429 0.100207 O\n0.538489 0.277571 0.899793 O\n0.277571 0.538489 0.399793 O\n0.722429 0.461511 0.600207 O\n0.644406 0.252308 0.140563 O\n0.355594 0.747692 0.859437 O\n0.747692 0.355594 0.359437 O\n0.252308 0.644406 0.640563 O\n0.540327 0.814986 0.119914 O\n0.459673 0.185014 0.880086 O\n0.185014 0.459673 0.380086 O\n0.814986 0.540327 0.619914 O\n0.913418 0.966909 0.652113 O\n0.086582 0.033091 0.347887 O\n0.033091 0.086582 0.847887 O\n0.966909 0.913418 0.152113 O\n0.538016 0.864909 0.389954 O\n0.461984 0.135091 0.610046 O\n0.135091 0.461984 0.110046 O\n0.864909 0.538016 0.889954 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 1.829584452199164,
"density_atomic": 0.05877844841999023,
"volume": 544.4172287664023,
"volume_molar": 10.245491199376236,
"formula_full": "Na4 P4 O24",
"formula_reduced": "NaPO6",
"formula_anonymous": "ABC6",
"energy": -176.21249351,
"energy_per_atom": -5.5066404221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.34849351,
"band_gap": 0.9954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.755000Z",
"spacegroup": 15
},
{
"id": "mp-1644676",
"created_at": "2022-09-04T14:40:12.777789Z",
"structure_string": "Li4 Ni8 O12\n1.0\n-1.642254 4.072572 2.493576\n-0.822807 4.353210 -2.538685\n-8.461326 -4.137192 -2.528837\nLi Ni O\n4 8 12\ndirect\n0.907720 0.677008 0.751411 Li\n0.418068 0.656341 0.251417 Li\n0.250418 0.997859 0.749280 Li\n0.081583 0.335487 0.249288 Li\n0.166607 0.666812 0.500272 Ni\n0.666714 0.666476 0.000296 Ni\n0.498942 0.001406 0.500024 Ni\n0.333610 0.331898 0.000012 Ni\n0.580279 0.341681 0.749950 Ni\n0.755268 0.991707 0.250005 Ni\n0.833517 0.334837 0.499579 Ni\n0.001633 0.998507 0.999586 Ni\n0.931436 0.362603 0.884345 O\n0.195137 0.361393 0.614621 O\n0.127342 0.970782 0.384355 O\n0.389828 0.971857 0.114619 O\n0.635364 0.014078 0.876337 O\n0.863576 0.034127 0.620521 O\n0.482705 0.319335 0.376347 O\n0.730950 0.299148 0.120537 O\n0.302657 0.679111 0.887326 O\n0.515206 0.667822 0.616277 O\n0.815167 0.654229 0.387325 O\n0.016276 0.665499 0.116272 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.331941272574935,
"density_atomic": 0.11179868694890921,
"volume": 214.67157311934926,
"volume_molar": 5.3865934603973065,
"formula_full": "Li4 Ni8 O12",
"formula_reduced": "LiNi2O3",
"formula_anonymous": "AB2C3",
"energy": -146.77828614,
"energy_per_atom": -6.1157619225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.20628614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.235000Z",
"spacegroup": 9
},
{
"id": "mp-1094911",
"created_at": "2022-09-04T14:40:12.801592Z",
"structure_string": "Mg4 Cd2\n1.0\n1.615704 5.742302 0.000000\n-1.615704 5.742302 0.000000\n0.000000 1.628844 7.175688\nMg Cd\n4 2\ndirect\n0.001511 0.001511 0.001027 Mg\n0.334115 0.334115 0.333677 Mg\n0.664191 0.664191 0.665513 Mg\n0.278404 0.278404 0.943156 Mg\n0.613196 0.613196 0.275201 Cd\n0.941917 0.941917 0.614759 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 4.016245391739367,
"density_atomic": 0.045061939282666434,
"volume": 133.1500617930122,
"volume_molar": 13.364140238670291,
"formula_full": "Mg4 Cd2",
"formula_reduced": "Mg2Cd",
"formula_anonymous": "AB2",
"energy": -8.514311,
"energy_per_atom": -1.4190518333333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.514311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.594000Z",
"spacegroup": 8
},
{
"id": "mp-631354",
"created_at": "2022-09-04T14:40:12.810811Z",
"structure_string": "Re1 Os1 Ru1\n1.0\n0.000000 2.960529 2.960529\n2.960529 0.000000 2.960529\n2.960529 2.960529 0.000000\nRe Os Ru\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.750000 0.750000 0.750000 Os\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Re",
"Os",
"Ru"
],
"chemical_system": "Os-Re-Ru",
"density": 15.27885767958131,
"density_atomic": 0.05780738185842898,
"volume": 51.89648628867224,
"volume_molar": 10.417598179326474,
"formula_full": "Re1 Os1 Ru1",
"formula_reduced": "ReOsRu",
"formula_anonymous": "ABC",
"energy": -30.86860065,
"energy_per_atom": -10.28953355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.86860065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.921000Z",
"spacegroup": 216
},
{
"id": "mp-677627",
"created_at": "2022-09-04T14:40:12.819675Z",
"structure_string": "Li12 Nd12 Te8 O48\n1.0\n-6.353851 6.353851 6.353851\n6.353851 -6.353851 6.353851\n6.353851 6.353851 -6.353851\nLi Nd Te O\n12 12 8 48\ndirect\n0.750000 0.875000 0.125000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.125000 0.875000 0.250000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.375000 0.625000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.375000 0.750000 Nd\n0.875000 0.750000 0.625000 Nd\n0.625000 0.250000 0.875000 Nd\n0.250000 0.375000 0.125000 Nd\n0.625000 0.875000 0.750000 Nd\n0.250000 0.875000 0.625000 Nd\n0.750000 0.125000 0.375000 Nd\n0.375000 0.125000 0.250000 Nd\n0.750000 0.625000 0.875000 Nd\n0.375000 0.750000 0.125000 Nd\n0.125000 0.250000 0.375000 Nd\n0.875000 0.625000 0.250000 Nd\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.076295 0.883052 0.406129 O\n0.093871 0.616948 0.423705 O\n0.829834 0.806757 0.423705 O\n0.383052 0.576295 0.906129 O\n0.829834 0.523077 0.406129 O\n0.093871 0.976923 0.670166 O\n0.116948 0.593871 0.923705 O\n0.306757 0.329834 0.923705 O\n0.076295 0.693243 0.670166 O\n0.616948 0.693243 0.523077 O\n0.670166 0.076295 0.693243 O\n0.423705 0.093871 0.616948 O\n0.406129 0.829834 0.523077 O\n0.023077 0.329834 0.906129 O\n0.476923 0.593871 0.170166 O\n0.883052 0.976923 0.806757 O\n0.693243 0.523077 0.616948 O\n0.193243 0.576295 0.170166 O\n0.193243 0.116948 0.023077 O\n0.576295 0.170166 0.193243 O\n0.593871 0.923705 0.116948 O\n0.329834 0.906129 0.023077 O\n0.976923 0.806757 0.883052 O\n0.523077 0.616948 0.693243 O\n0.476923 0.383052 0.306757 O\n0.023077 0.193243 0.116948 O\n0.670166 0.093871 0.976923 O\n0.406129 0.076295 0.883052 O\n0.423705 0.829834 0.806757 O\n0.806757 0.883052 0.976923 O\n0.806757 0.423705 0.829834 O\n0.306757 0.476923 0.383052 O\n0.116948 0.023077 0.193243 O\n0.523077 0.406129 0.829834 O\n0.976923 0.670166 0.093871 O\n0.593871 0.170166 0.476923 O\n0.576295 0.906129 0.383052 O\n0.329834 0.923705 0.306757 O\n0.383052 0.306757 0.476923 O\n0.923705 0.306757 0.329834 O\n0.693243 0.670166 0.076295 O\n0.883052 0.406129 0.076295 O\n0.906129 0.023077 0.329834 O\n0.170166 0.476923 0.593871 O\n0.616948 0.423705 0.093871 O\n0.170166 0.193243 0.576295 O\n0.906129 0.383052 0.576295 O\n0.923705 0.116948 0.593871 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Te",
"O"
],
"chemical_system": "Li-Nd-O-Te",
"density": 5.830936821800384,
"density_atomic": 0.07796845292554169,
"volume": 1026.0560136597605,
"volume_molar": 7.72381717737945,
"formula_full": "Li12 Nd12 Te8 O48",
"formula_reduced": "Li3Nd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -561.29120737,
"energy_per_atom": -7.016140092125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.31520737,
"band_gap": 3.1314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0396681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.875000Z",
"spacegroup": 230
},
{
"id": "mp-755100",
"created_at": "2022-09-04T14:40:12.764511Z",
"structure_string": "Cs4 Ni2 O4\n1.0\n4.494959 -0.000215 0.000045\n2.247440 2.247386 6.815204\n0.000429 -8.989786 -0.000060\nCs Ni O\n4 2 4\ndirect\n0.346720 0.306573 0.326640 Cs\n0.346719 0.306575 0.826641 Cs\n0.653280 0.693427 0.673360 Cs\n0.653281 0.693426 0.173359 Cs\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.126275 0.747439 0.436852 O\n0.126271 0.747440 0.936862 O\n0.873725 0.252561 0.563147 O\n0.873729 0.252560 0.063138 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Ni",
"O"
],
"chemical_system": "Cs-Ni-O",
"density": 4.299231693577629,
"density_atomic": 0.036311855565287925,
"volume": 275.39215069910756,
"volume_molar": 16.58450295709158,
"formula_full": "Cs4 Ni2 O4",
"formula_reduced": "Cs2NiO2",
"formula_anonymous": "AB2C2",
"energy": -47.43848403,
"energy_per_atom": -4.743848402999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.60848403,
"band_gap": 2.3101000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.911000Z",
"spacegroup": 139
},
{
"id": "mp-1032433",
"created_at": "2022-09-04T14:40:12.784901Z",
"structure_string": "Na1 Mg6 Mn1 O8\n1.0\n8.501438 0.000000 0.000000\n0.000000 4.332310 0.000000\n0.000000 0.000000 4.332310\nNa Mg Mn O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259300 0.000000 0.500000 Mg\n0.740700 0.000000 0.500000 Mg\n0.259300 0.500000 0.000000 Mg\n0.740700 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.225576 0.000000 0.000000 O\n0.774424 0.000000 0.000000 O\n0.246003 0.500000 0.500000 O\n0.753997 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-Na-O",
"density": 3.6606270362968765,
"density_atomic": 0.10027404636828126,
"volume": 159.5627241493381,
"volume_molar": 6.005682405477283,
"formula_full": "Na1 Mg6 Mn1 O8",
"formula_reduced": "NaMg6MnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.22852397,
"energy_per_atom": -6.451782748125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.06452397,
"band_gap": 2.9349000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.632000Z",
"spacegroup": 123
},
{
"id": "mp-1225179",
"created_at": "2022-09-04T14:40:13.056683Z",
"structure_string": "Fe12 Ge3 As2\n1.0\n5.693325 -3.423048 0.000000\n5.693325 3.423048 0.000000\n3.635255 0.000000 5.560228\nFe Ge As\n12 3 2\ndirect\n0.024001 0.725465 0.496316 Fe\n0.496316 0.024001 0.725465 Fe\n0.725465 0.496316 0.024001 Fe\n0.503684 0.274535 0.975999 Fe\n0.975999 0.503684 0.274535 Fe\n0.274535 0.975999 0.503684 Fe\n0.114871 0.114871 0.114871 Fe\n0.885129 0.885129 0.885129 Fe\n0.500000 0.500000 0.500000 Fe\n0.239672 0.760328 0.000000 Fe\n0.000000 0.239672 0.760328 Fe\n0.760328 0.000000 0.239672 Fe\n0.500000 0.847198 0.152802 Ge\n0.152802 0.500000 0.847198 Ge\n0.847198 0.152802 0.500000 Ge\n0.645548 0.645548 0.645548 As\n0.354452 0.354452 0.354452 As\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"As"
],
"chemical_system": "As-Fe-Ge",
"density": 7.952512991518098,
"density_atomic": 0.07844176557143423,
"volume": 216.7212820384401,
"volume_molar": 7.677212153665565,
"formula_full": "Fe12 Ge3 As2",
"formula_reduced": "Fe12Ge3As2",
"formula_anonymous": "A2B3C12",
"energy": -125.73520579,
"energy_per_atom": -7.396188575882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.73520579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6301511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.174000Z",
"spacegroup": 155
},
{
"id": "mp-1104238",
"created_at": "2022-09-04T14:40:13.068027Z",
"structure_string": "Tm3 Ga8 Ir3\n1.0\n-2.093826 4.978358 6.088659\n2.093826 -4.978358 6.088659\n2.093826 4.978358 -6.088659\nTm Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.172001 0.172001 0.000000 Tm\n0.827999 0.827999 0.000000 Tm\n0.085402 0.373139 0.712263 Ga\n0.914598 0.626861 0.287737 Ga\n0.660876 0.373139 0.287737 Ga\n0.339124 0.626861 0.712263 Ga\n0.791094 0.164011 0.627082 Ga\n0.208906 0.835989 0.372918 Ga\n0.536929 0.164011 0.372918 Ga\n0.463071 0.835989 0.627082 Ga\n0.000000 0.500000 0.500000 Ir\n0.787743 0.000000 0.787743 Ir\n0.212257 0.000000 0.212257 Ir\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tm",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ir-Tm",
"density": 10.735251117186335,
"density_atomic": 0.05514671917532055,
"volume": 253.8682302294663,
"volume_molar": 10.920215835242379,
"formula_full": "Tm3 Ga8 Ir3",
"formula_reduced": "Tm3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.16150688,
"energy_per_atom": -5.2258219200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.16150688,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.992000Z",
"spacegroup": 71
}
]
}