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=10151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10149",
"results": [
{
"id": "mp-22272",
"created_at": "2022-09-04T14:46:36.677145Z",
"structure_string": "Ba2 U1 Cu1 O6\n1.0\n-3.653444 3.653444 4.030599\n3.653444 -3.653444 4.030599\n3.653444 3.653444 -4.030599\nBa U Cu O\n2 1 1 6\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.000000 Cu\n0.804105 0.804105 0.608209 O\n0.804105 0.195895 0.000000 O\n0.195895 0.804105 0.000000 O\n0.195895 0.195895 0.391791 O\n0.281448 0.281448 0.000000 O\n0.718552 0.718552 0.000000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"U",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-O-U",
"density": 5.187157844204306,
"density_atomic": 0.04646923319940392,
"volume": 215.19614832224676,
"volume_molar": 12.959414962064077,
"formula_full": "Ba2 U1 Cu1 O6",
"formula_reduced": "Ba2UCuO6",
"formula_anonymous": "ABC2D6",
"energy": -75.40229882,
"energy_per_atom": -7.540229882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.28029882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9914734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.186000Z",
"spacegroup": 139
},
{
"id": "mp-1068786",
"created_at": "2022-09-04T14:46:36.680597Z",
"structure_string": "In1 Co3 N1\n1.0\n3.852677 0.000000 0.000000\n0.000000 3.852677 0.000000\n0.000000 0.000000 3.852677\nIn Co N\n1 3 1\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Co",
"N"
],
"chemical_system": "Co-In-N",
"density": 8.874607555449444,
"density_atomic": 0.08743437372318959,
"volume": 57.18574728778421,
"volume_molar": 6.887612392656496,
"formula_full": "In1 Co3 N1",
"formula_reduced": "InCo3N",
"formula_anonymous": "ABC3",
"energy": -32.99774041,
"energy_per_atom": -6.599548082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.63674041,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9387266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.607000Z",
"spacegroup": 221
},
{
"id": "mp-1216712",
"created_at": "2022-09-04T14:46:36.696323Z",
"structure_string": "U2 Mn2 Al2\n1.0\n-2.574835 2.761670 3.494420\n2.574835 -2.761670 3.494420\n2.574835 2.761670 -3.494420\nU Mn Al\n2 2 2\ndirect\n0.411609 0.161609 0.250000 U\n0.588391 0.838391 0.750000 U\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Mn",
"Al"
],
"chemical_system": "Al-Mn-U",
"density": 10.690619761643413,
"density_atomic": 0.06036635739156621,
"volume": 99.39310999139829,
"volume_molar": 9.975988315706047,
"formula_full": "U2 Mn2 Al2",
"formula_reduced": "UMnAl",
"formula_anonymous": "ABC",
"energy": -49.27937716000001,
"energy_per_atom": -8.213229526666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.27937716000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2448021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.226000Z",
"spacegroup": 74
},
{
"id": "mp-29391",
"created_at": "2022-09-04T14:46:36.754562Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n-6.675382 6.675382 3.760197\n6.675382 -6.675382 3.760197\n6.675382 6.675382 -3.760197\nSb Cl F\n4 12 8\ndirect\n0.531542 0.266737 0.828257 Sb\n0.733263 0.561520 0.264805 Sb\n0.296715 0.468458 0.735195 Sb\n0.438480 0.703285 0.171743 Sb\n0.695728 0.196959 0.901409 Cl\n0.547647 0.845034 0.415285 Cl\n0.867638 0.452353 0.297387 Cl\n0.429749 0.132362 0.584715 Cl\n0.140290 0.366849 0.144176 Cl\n0.633151 0.777327 0.773441 Cl\n0.003886 0.859710 0.226559 Cl\n0.222673 0.996114 0.855824 Cl\n0.205681 0.304272 0.501231 Cl\n0.295551 0.794319 0.098591 Cl\n0.154966 0.570251 0.702613 Cl\n0.803041 0.704449 0.498769 Cl\n0.775943 0.536232 0.839896 F\n0.463768 0.303663 0.239711 F\n0.063953 0.224057 0.760289 F\n0.696337 0.936047 0.160104 F\n0.382932 0.581472 0.957646 F\n0.574714 0.617068 0.198540 F\n0.418528 0.376174 0.801460 F\n0.623826 0.425286 0.042354 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 2.6372841408997374,
"density_atomic": 0.035808687670878026,
"volume": 670.2284155338755,
"volume_molar": 16.81754108206987,
"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
"energy": -96.35613033,
"energy_per_atom": -4.01483876375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29213033,
"band_gap": 1.8283,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.730000Z",
"spacegroup": 82
},
{
"id": "mp-41701",
"created_at": "2022-09-04T14:46:36.762567Z",
"structure_string": "Li2 Co4 P8 H6 O28\n1.0\n6.566854 5.543801 0.000000\n-6.566854 5.543801 0.000000\n0.000000 4.885216 7.532239\nLi Co P H O\n2 4 8 6 28\ndirect\n0.146785 0.863116 0.241906 Li\n0.863116 0.146785 0.741906 Li\n0.092831 0.907810 0.751932 Co\n0.003848 0.501607 0.003615 Co\n0.501607 0.003848 0.503615 Co\n0.907810 0.092831 0.251932 Co\n0.354641 0.786574 0.935509 P\n0.728573 0.822946 0.688709 P\n0.218283 0.644763 0.571582 P\n0.822946 0.728573 0.188709 P\n0.177929 0.270010 0.813103 P\n0.786574 0.354641 0.435509 P\n0.270010 0.177929 0.313103 P\n0.644763 0.218283 0.071582 P\n0.562625 0.764740 0.295595 H\n0.764740 0.562625 0.795595 H\n0.021729 0.528107 0.494422 H\n0.235393 0.440269 0.202327 H\n0.440269 0.235393 0.702327 H\n0.528107 0.021729 0.994422 H\n0.329575 0.896297 0.773027 O\n0.870581 0.932017 0.708659 O\n0.710605 0.921072 0.519900 O\n0.547075 0.765993 0.857673 O\n0.102627 0.668074 0.730318 O\n0.402042 0.778858 0.461947 O\n0.360775 0.877934 0.052024 O\n0.932017 0.870581 0.208659 O\n0.126249 0.643205 0.448090 O\n0.753268 0.646192 0.691610 O\n0.646192 0.753268 0.191610 O\n0.234141 0.452505 0.641822 O\n0.079616 0.289566 0.980422 O\n0.778857 0.402042 0.961947 O\n0.223431 0.598098 0.038282 O\n0.921072 0.710605 0.019900 O\n0.765993 0.547075 0.357673 O\n0.355966 0.248170 0.806388 O\n0.248170 0.355966 0.306388 O\n0.877934 0.360775 0.552024 O\n0.068415 0.130073 0.791437 O\n0.643205 0.126249 0.948090 O\n0.598098 0.223431 0.538282 O\n0.896297 0.329575 0.273027 O\n0.452505 0.234141 0.141822 O\n0.289566 0.079616 0.480422 O\n0.130073 0.068415 0.291437 O\n0.668074 0.102627 0.230318 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-Li-O-P",
"density": 2.880775846535131,
"density_atomic": 0.0875229921774581,
"volume": 548.4273195628085,
"volume_molar": 6.880638572993198,
"formula_full": "Li2 Co4 P8 H6 O28",
"formula_reduced": "LiCo2P4H3O14",
"formula_anonymous": "AB2C3D4E14",
"energy": -336.53178145,
"energy_per_atom": -7.011078780208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.74378145,
"band_gap": 3.1992000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0059343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.199000Z",
"spacegroup": 9
},
{
"id": "mp-1429979",
"created_at": "2022-09-04T14:46:36.661573Z",
"structure_string": "K2 C2 Br2 N4 O8\n1.0\n6.459186 0.000000 0.000000\n-1.690464 7.276805 0.000000\n-0.986544 -3.666841 6.581519\nK C Br N O\n2 2 2 4 8\ndirect\n0.667806 0.151501 0.721898 K\n0.332194 0.848499 0.278102 K\n0.039163 0.714548 0.749942 C\n0.960837 0.285452 0.250058 C\n0.187589 0.501323 0.791633 Br\n0.812411 0.498677 0.208367 Br\n0.156482 0.848529 0.827112 N\n0.843518 0.151471 0.172888 N\n0.818480 0.733325 0.640596 N\n0.181520 0.266675 0.359404 N\n0.282077 0.109030 0.418427 O\n0.278596 0.410381 0.403408 O\n0.640227 0.178574 0.084523 O\n0.359773 0.821426 0.915477 O\n0.717923 0.890970 0.581573 O\n0.064888 0.988179 0.816570 O\n0.721404 0.589619 0.596592 O\n0.935112 0.011821 0.183430 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-K-N-O",
"density": 2.394341134130969,
"density_atomic": 0.05818725073516701,
"volume": 309.3461157311772,
"volume_molar": 10.349588069402218,
"formula_full": "K2 C2 Br2 N4 O8",
"formula_reduced": "KCBr(NO2)2",
"formula_anonymous": "ABCD2E4",
"energy": -69.83548247,
"energy_per_atom": -3.8797490261111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.89548247,
"band_gap": 0.3141,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.763000Z",
"spacegroup": 2
},
{
"id": "mp-561545",
"created_at": "2022-09-04T14:46:36.665096Z",
"structure_string": "Sn16 P8 O36\n1.0\n9.701381 0.000000 0.000000\n0.000000 7.524123 0.000000\n0.000000 5.265292 13.966037\nSn P O\n16 8 36\ndirect\n0.979995 0.346992 0.382530 Sn\n0.837859 0.643591 0.905891 Sn\n0.120656 0.832296 0.171813 Sn\n0.162141 0.356409 0.094109 Sn\n0.520005 0.346992 0.882530 Sn\n0.479995 0.653008 0.117470 Sn\n0.337859 0.356409 0.594109 Sn\n0.179232 0.900673 0.896452 Sn\n0.879344 0.167704 0.828187 Sn\n0.820768 0.099327 0.103548 Sn\n0.379344 0.832296 0.671813 Sn\n0.620656 0.167704 0.328187 Sn\n0.662141 0.643591 0.405891 Sn\n0.679232 0.099327 0.603548 Sn\n0.020005 0.653008 0.617470 Sn\n0.320768 0.900673 0.396452 Sn\n0.573378 0.926320 0.840242 P\n0.073378 0.073680 0.659758 P\n0.926622 0.926320 0.340242 P\n0.338569 0.408256 0.352693 P\n0.426622 0.073680 0.159758 P\n0.161431 0.408256 0.852693 P\n0.661431 0.591744 0.647307 P\n0.838569 0.591744 0.147307 P\n0.476609 0.795063 0.808220 O\n0.023391 0.795063 0.308220 O\n0.976609 0.204937 0.691780 O\n0.183817 0.425399 0.328638 O\n0.683817 0.574601 0.171362 O\n0.686928 0.018389 0.760675 O\n0.111400 0.197778 0.876128 O\n0.888600 0.802222 0.123872 O\n0.816183 0.574601 0.671362 O\n0.014576 0.079245 0.360296 O\n0.372388 0.471387 0.439257 O\n0.627612 0.528613 0.560743 O\n0.872388 0.528613 0.060743 O\n0.514576 0.920755 0.139704 O\n0.985424 0.920755 0.639704 O\n0.655805 0.807288 0.930962 O\n0.424057 0.537402 0.267894 O\n0.075943 0.537402 0.767894 O\n0.127612 0.471387 0.939257 O\n0.313072 0.981611 0.239325 O\n0.813072 0.018389 0.260675 O\n0.186928 0.981611 0.739325 O\n0.316183 0.425399 0.828638 O\n0.344195 0.192712 0.069038 O\n0.155805 0.192712 0.569038 O\n0.538987 0.886042 0.385978 O\n0.523391 0.204937 0.191780 O\n0.844195 0.807288 0.430962 O\n0.575943 0.462598 0.732106 O\n0.961013 0.886042 0.885978 O\n0.924057 0.462598 0.232106 O\n0.388600 0.197778 0.376128 O\n0.485424 0.079245 0.860296 O\n0.611400 0.802222 0.623872 O\n0.038987 0.113958 0.114022 O\n0.461013 0.113958 0.614022 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 4.435622692354172,
"density_atomic": 0.05885571156867968,
"volume": 1019.4422665332155,
"volume_molar": 10.23204137626077,
"formula_full": "Sn16 P8 O36",
"formula_reduced": "Sn4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -417.8984911600001,
"energy_per_atom": -6.964974852666669,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.16649116,
"band_gap": 2.9492,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.137000Z",
"spacegroup": 14
},
{
"id": "mp-1100655",
"created_at": "2022-09-04T14:46:36.666726Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.447424 6.498005 0.000000\n-1.447424 6.498005 0.000000\n0.000000 0.668857 15.297968\nLi Mn Co O\n9 2 5 16\ndirect\n0.692559 0.692559 0.932728 Li\n0.059550 0.059550 0.812562 Li\n0.434920 0.434920 0.694870 Li\n0.313879 0.313879 0.059467 Li\n0.934464 0.934464 0.184654 Li\n0.564059 0.564059 0.309271 Li\n0.812866 0.812866 0.568326 Li\n0.188950 0.188950 0.435042 Li\n0.373871 0.373871 0.876304 Li\n0.991552 0.991552 0.998346 Mn\n0.502314 0.502314 0.498755 Mn\n0.764200 0.764200 0.757944 Co\n0.129006 0.129006 0.631285 Co\n0.874246 0.874246 0.373394 Co\n0.250265 0.250265 0.249283 Co\n0.624320 0.624320 0.124209 Co\n0.528502 0.528502 0.919069 O\n0.898845 0.898845 0.777317 O\n0.274740 0.274740 0.659032 O\n0.142705 0.142705 0.040282 O\n0.777439 0.777439 0.164081 O\n0.401693 0.401693 0.287698 O\n0.644362 0.644362 0.534413 O\n0.031207 0.031207 0.416671 O\n0.855351 0.855351 0.972658 O\n0.217756 0.217756 0.836494 O\n0.596123 0.596123 0.710094 O\n0.470767 0.470767 0.084796 O\n0.098278 0.098278 0.208309 O\n0.719549 0.719549 0.338248 O\n0.972979 0.972979 0.580837 O\n0.358685 0.358685 0.463563 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.172042465759734,
"density_atomic": 0.11120144325211351,
"volume": 287.76604928993856,
"volume_molar": 5.415523921165963,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.80506161,
"energy_per_atom": -6.4939081753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.28706161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5598028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.478000Z",
"spacegroup": 8
},
{
"id": "mp-1028360",
"created_at": "2022-09-04T14:46:36.704466Z",
"structure_string": "Li1 Mg14 Ni1\n1.0\n6.282272 -0.061252 0.000000\n-3.194182 5.532484 0.000000\n0.000000 0.000000 9.788836\nLi Mg Ni\n1 14 1\ndirect\n0.166167 0.833083 0.125000 Li\n0.171051 0.335525 0.625000 Mg\n0.174115 0.837057 0.625000 Mg\n0.689362 0.348301 0.125000 Mg\n0.664294 0.329108 0.625000 Mg\n0.689362 0.841060 0.125000 Mg\n0.664294 0.835184 0.625000 Mg\n0.319031 0.167664 0.354190 Mg\n0.319031 0.167664 0.895810 Mg\n0.319031 0.651368 0.354190 Mg\n0.319031 0.651368 0.895810 Mg\n0.840251 0.170126 0.364456 Mg\n0.840251 0.170126 0.885544 Mg\n0.832110 0.666056 0.378791 Mg\n0.832110 0.666056 0.871209 Mg\n0.160511 0.330255 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ni"
],
"chemical_system": "Li-Mg-Ni",
"density": 1.9923081808891507,
"density_atomic": 0.04729373835518018,
"volume": 338.3111709173544,
"volume_molar": 12.73348432465454,
"formula_full": "Li1 Mg14 Ni1",
"formula_reduced": "LiMg14Ni",
"formula_anonymous": "ABC14",
"energy": -29.89699008,
"energy_per_atom": -1.86856188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.89699008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.603000Z",
"spacegroup": 38
},
{
"id": "mp-1216970",
"created_at": "2022-09-04T14:46:36.715215Z",
"structure_string": "Ti2 Ga2 Cu2\n1.0\n2.137554 -3.702352 0.000000\n2.137554 3.702352 0.000000\n0.000000 0.000000 5.538468\nTi Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.236998 Ti\n0.000000 0.000000 0.763002 Ti\n0.666667 0.333333 0.522004 Ga\n0.333333 0.666667 0.477996 Ga\n0.333333 0.666667 0.001843 Cu\n0.666667 0.333333 0.998157 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Ti",
"density": 6.86229554041855,
"density_atomic": 0.06844422372482896,
"volume": 87.66262035671869,
"volume_molar": 8.798610652976688,
"formula_full": "Ti2 Ga2 Cu2",
"formula_reduced": "TiGaCu",
"formula_anonymous": "ABC",
"energy": -31.244215839999995,
"energy_per_atom": -5.207369306666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.244215839999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.221000Z",
"spacegroup": 164
},
{
"id": "mp-1223173",
"created_at": "2022-09-04T14:46:36.754244Z",
"structure_string": "Li12 H16 I4 N8\n1.0\n-3.553818 -6.282898 0.000000\n-3.664787 6.346957 0.000000\n0.000000 0.000000 -11.864080\nLi H I N\n12 16 4 8\ndirect\n0.886725 0.101472 0.128610 Li\n0.231954 0.115967 0.170000 Li\n0.886748 0.785279 0.128612 Li\n0.113275 0.898528 0.628610 Li\n0.768046 0.884033 0.670000 Li\n0.113252 0.214721 0.628612 Li\n0.765377 0.162938 0.285536 Li\n0.194786 0.097374 0.371695 Li\n0.765409 0.602418 0.285526 Li\n0.234623 0.837062 0.785536 Li\n0.805214 0.902626 0.871695 Li\n0.234591 0.397582 0.785526 Li\n0.202166 0.427523 0.228617 H\n0.202179 0.774624 0.228619 H\n0.530290 0.765136 0.221323 H\n0.797834 0.572477 0.728617 H\n0.797821 0.225376 0.728619 H\n0.469710 0.234864 0.721323 H\n0.093444 0.310974 0.341994 H\n0.093445 0.782466 0.341994 H\n0.709087 0.854540 0.320321 H\n0.906556 0.689026 0.841994 H\n0.906555 0.217534 0.841994 H\n0.290913 0.145460 0.820321 H\n0.118731 0.168634 0.984383 H\n0.118738 0.950088 0.984379 H\n0.881269 0.831366 0.484383 H\n0.881262 0.049912 0.484379 H\n0.334664 0.667333 0.588844 I\n0.665336 0.332667 0.088844 I\n0.355252 0.677641 0.959147 I\n0.644748 0.322359 0.459147 I\n0.106888 0.830328 0.259013 N\n0.692819 0.846411 0.233604 N\n0.106879 0.276542 0.259014 N\n0.893112 0.169672 0.759013 N\n0.307181 0.153589 0.733604 N\n0.893121 0.723458 0.759014 N\n0.028669 0.014333 0.011568 N\n0.971331 0.985667 0.511568 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"H",
"I",
"N"
],
"chemical_system": "H-I-Li-N",
"density": 2.2080596975499303,
"density_atomic": 0.07396702328782725,
"volume": 540.7815296872004,
"volume_molar": 8.141656230461098,
"formula_full": "Li12 H16 I4 N8",
"formula_reduced": "Li3H4IN2",
"formula_anonymous": "AB2C3D4",
"energy": -178.95226471,
"energy_per_atom": -4.47380661775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.54826471,
"band_gap": 3.6707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026541,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.462000Z",
"spacegroup": 36
},
{
"id": "mp-3867",
"created_at": "2022-09-04T14:46:36.771877Z",
"structure_string": "Pr4 Co14 B6\n1.0\n2.575529 -4.460947 0.000000\n2.575529 4.460947 0.000000\n0.000000 0.000000 12.732494\nPr Co B\n4 14 6\ndirect\n0.000000 0.000000 0.739986 Pr\n0.000000 0.000000 0.260014 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.156874 Co\n0.500000 0.000000 0.843126 Co\n0.500000 0.500000 0.843126 Co\n0.000000 0.500000 0.156874 Co\n0.500000 0.000000 0.384954 Co\n0.500000 0.500000 0.384954 Co\n0.000000 0.500000 0.384954 Co\n0.500000 0.000000 0.615046 Co\n0.500000 0.500000 0.615046 Co\n0.000000 0.500000 0.615046 Co\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n0.000000 0.500000 0.843126 Co\n0.500000 0.000000 0.156874 Co\n0.333333 0.666667 0.731065 B\n0.666667 0.333333 0.731065 B\n0.666667 0.333333 0.268935 B\n0.333333 0.666667 0.268935 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pr",
"Co",
"B"
],
"chemical_system": "B-Co-Pr",
"density": 8.249839025013586,
"density_atomic": 0.08203029210713839,
"volume": 292.5748450176674,
"volume_molar": 7.3413620813815745,
"formula_full": "Pr4 Co14 B6",
"formula_reduced": "Pr2Co7B3",
"formula_anonymous": "A2B3C7",
"energy": -165.41296927,
"energy_per_atom": -6.892207052916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.41296927,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5156328,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.855000Z",
"spacegroup": 191
}
]
}