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_per_atom&page=140",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=138",
"results": [
{
"id": "mp-775823",
"created_at": "2022-09-04T14:39:47.720607Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.858973 0.000000 0.000000\n-2.947747 8.377446 0.000000\n-2.972638 -4.171602 7.256644\nZr N O\n16 16 8\ndirect\n0.965518 0.706780 0.747601 Zr\n0.996918 0.496705 0.998948 Zr\n0.718145 0.248010 0.467246 Zr\n0.778588 0.748618 0.028820 Zr\n0.737254 0.955114 0.703392 Zr\n0.759365 0.464216 0.212355 Zr\n0.498234 0.507078 0.511793 Zr\n0.536015 0.786308 0.252315 Zr\n0.464825 0.214247 0.742337 Zr\n0.503761 0.992046 0.990979 Zr\n0.250231 0.036386 0.295188 Zr\n0.249640 0.537931 0.788738 Zr\n0.218418 0.258342 0.961648 Zr\n0.285534 0.750060 0.536918 Zr\n0.007465 0.011918 0.499355 Zr\n0.034283 0.290041 0.258454 Zr\n0.960943 0.457658 0.728081 N\n0.769711 0.042567 0.506765 N\n0.731642 0.736485 0.772374 N\n0.769895 0.230206 0.239793 N\n0.727148 0.468970 0.958276 N\n0.489200 0.723820 0.454469 N\n0.227413 0.779004 0.765506 N\n0.270966 0.530888 0.047196 N\n0.509139 0.269380 0.537989 N\n0.224322 0.952048 0.484772 N\n0.536581 0.764909 0.994628 N\n0.552376 0.016323 0.778627 N\n0.260232 0.483799 0.533816 N\n0.237093 0.268762 0.728110 N\n0.032723 0.543626 0.269387 N\n0.989447 0.031188 0.258516 N\n0.761314 0.725670 0.278448 O\n0.741700 0.519007 0.464892 O\n0.272794 0.262565 0.223931 O\n0.959566 0.227763 0.965172 O\n0.462103 0.238049 0.014390 O\n0.446824 0.982288 0.222247 O\n0.052615 0.771979 0.035665 O\n0.010061 0.969242 0.740862 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.586004596047764,
"density_atomic": 0.07427269084766931,
"volume": 538.5559556747257,
"volume_molar": 8.108149430523799,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.07361868,
"energy_per_atom": -10.076840467,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.80161868,
"band_gap": 1.6481,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.859000Z",
"spacegroup": 1
},
{
"id": "mp-776314",
"created_at": "2022-09-04T14:41:34.177340Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.870859 0.000000 0.000000\n-2.976494 8.363266 0.000000\n-2.945302 -4.155336 7.256891\nZr N O\n16 16 8\ndirect\n0.752006 0.967508 0.206866 Zr\n0.030479 0.775943 0.244055 Zr\n0.996158 0.988921 0.990212 Zr\n0.529278 0.279749 0.253544 Zr\n0.502358 0.502953 0.003336 Zr\n0.489095 0.991306 0.488824 Zr\n0.259252 0.542088 0.290093 Zr\n0.297562 0.266477 0.547630 Zr\n0.712316 0.746611 0.460878 Zr\n0.785640 0.251056 0.044376 Zr\n0.205479 0.747017 0.959583 Zr\n0.749578 0.461038 0.714971 Zr\n0.010307 0.499525 0.501036 Zr\n0.972959 0.216311 0.750137 Zr\n0.465255 0.715536 0.743889 Zr\n0.240752 0.028224 0.787397 Zr\n0.732029 0.969281 0.961529 N\n0.757539 0.226351 0.273864 N\n0.452897 0.482726 0.225199 N\n0.771143 0.733813 0.240949 N\n0.493215 0.229428 0.460329 N\n0.228606 0.271072 0.763729 N\n0.987093 0.531827 0.257447 N\n0.512265 0.776301 0.544885 N\n0.953650 0.729464 0.967859 N\n0.547920 0.514713 0.778013 N\n0.225311 0.450585 0.485414 N\n0.278930 0.767567 0.228895 N\n0.962528 0.951041 0.726714 N\n0.239755 0.772654 0.724941 N\n0.006294 0.463747 0.737492 N\n0.271933 0.037374 0.042919 N\n0.538906 0.264442 0.984742 O\n0.739072 0.015920 0.469851 O\n0.040900 0.272993 0.027320 O\n0.724808 0.235074 0.774302 O\n0.772478 0.548756 0.515470 O\n0.036584 0.047246 0.275945 O\n0.465927 0.738830 0.013762 O\n0.261745 0.988533 0.531604 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.5877881885100225,
"density_atomic": 0.07429640586781829,
"volume": 538.3840514595622,
"volume_molar": 8.105561352071417,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.04318931,
"energy_per_atom": -10.07607973275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.77118931,
"band_gap": 1.6107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.139000Z",
"spacegroup": 1
},
{
"id": "mp-776337",
"created_at": "2022-09-04T14:41:55.810823Z",
"structure_string": "Zr16 N16 O8\n1.0\n-5.136335 5.138256 5.117615\n5.146245 -5.125599 5.114966\n5.120386 5.109941 -5.104925\nZr N O\n16 16 8\ndirect\n0.498876 0.998144 0.987233 Zr\n0.758767 0.294839 0.546986 Zr\n0.720657 0.471360 0.249860 Zr\n0.208238 0.958592 0.243655 Zr\n0.245710 0.211145 0.952096 Zr\n0.027860 0.742371 0.774598 Zr\n0.532239 0.747309 0.289819 Zr\n0.963886 0.250452 0.216653 Zr\n0.503117 0.507838 0.512266 Zr\n0.999688 0.999370 0.498897 Zr\n0.470017 0.257910 0.724610 Zr\n0.999120 0.508207 0.999467 Zr\n0.758192 0.789501 0.040059 Zr\n0.284323 0.533718 0.744823 Zr\n0.781650 0.031485 0.753167 Zr\n0.248188 0.705880 0.462067 Zr\n0.726837 0.993128 0.958013 N\n0.509992 0.237907 0.970376 N\n0.015463 0.047133 0.276163 N\n0.767798 0.728147 0.262937 N\n0.726818 0.256849 0.768764 N\n0.767636 0.537780 0.527392 N\n0.274724 0.741246 0.227019 N\n0.956613 0.728309 0.987770 N\n0.538844 0.770414 0.542535 N\n0.989145 0.958518 0.730502 N\n0.226532 0.270666 0.738291 N\n0.547539 0.533008 0.773217 N\n0.229259 0.455092 0.466560 N\n0.963777 0.506457 0.237335 N\n0.033339 0.484930 0.758752 N\n0.265119 0.779717 0.729937 N\n0.278405 0.014831 0.053087 O\n0.760845 0.034420 0.482185 O\n0.737499 0.219140 0.275356 O\n0.051349 0.274890 0.017825 O\n0.444364 0.463807 0.222819 O\n0.237101 0.966545 0.509187 O\n0.461049 0.224428 0.452106 O\n0.489423 0.764518 0.035618 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.5886075981587275,
"density_atomic": 0.07430730091068288,
"volume": 538.3051128189928,
"volume_molar": 8.104372903059138,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.03719212,
"energy_per_atom": -10.075929803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.7651921200001,
"band_gap": 1.6059,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.428000Z",
"spacegroup": 1
},
{
"id": "mp-510674",
"created_at": "2022-09-04T14:42:24.059402Z",
"structure_string": "Eu6 Nb2 O14\n1.0\n3.769118 -5.409294 0.000000\n3.769118 5.409294 0.000000\n0.000000 0.000000 7.739169\nEu Nb O\n6 2 14\ndirect\n0.507670 0.507670 0.500000 Eu\n0.492330 0.492330 0.000000 Eu\n0.468994 0.002858 0.252560 Eu\n0.531006 0.997142 0.752560 Eu\n0.002858 0.468994 0.747440 Eu\n0.997142 0.531006 0.247440 Eu\n0.001866 0.001866 0.500000 Nb\n0.998134 0.998134 0.000000 Nb\n0.316965 0.068844 0.533865 O\n0.683035 0.931156 0.033865 O\n0.068844 0.316965 0.466135 O\n0.931156 0.683035 0.966135 O\n0.923417 0.677178 0.526842 O\n0.076583 0.322822 0.026842 O\n0.677178 0.923417 0.473158 O\n0.322822 0.076583 0.973158 O\n0.628041 0.371959 0.250000 O\n0.371959 0.628041 0.750000 O\n0.362218 0.637782 0.250000 O\n0.637782 0.362218 0.750000 O\n0.058238 0.941762 0.250000 O\n0.941762 0.058238 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O",
"density": 6.9540955837101075,
"density_atomic": 0.06971368410943914,
"volume": 315.57649378368217,
"volume_molar": 8.638391209602723,
"formula_full": "Eu6 Nb2 O14",
"formula_reduced": "Eu3NbO7",
"formula_anonymous": "AB3C7",
"energy": -221.66904902,
"energy_per_atom": -10.075865864545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.05104902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9951508,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.069000Z",
"spacegroup": 20
},
{
"id": "mp-775824",
"created_at": "2022-09-04T14:41:03.657398Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.856554 0.000000 0.000000\n-2.938891 8.377978 0.000000\n-2.958128 -4.175189 7.257795\nZr N O\n16 16 8\ndirect\n0.010451 0.008547 0.516296 Zr\n0.241026 0.027563 0.280855 Zr\n0.036785 0.286557 0.250490 Zr\n0.460704 0.217711 0.755954 Zr\n0.781649 0.739391 0.030031 Zr\n0.288816 0.747701 0.531374 Zr\n0.488412 0.496861 0.486754 Zr\n0.509867 0.005847 0.007895 Zr\n0.739703 0.452954 0.210485 Zr\n0.000487 0.497365 0.989661 Zr\n0.255162 0.534782 0.789994 Zr\n0.726948 0.261558 0.471368 Zr\n0.211935 0.252075 0.968889 Zr\n0.962848 0.713973 0.748414 Zr\n0.537459 0.786215 0.249106 Zr\n0.758956 0.971095 0.710141 Zr\n0.045552 0.776310 0.034112 N\n0.227887 0.953500 0.487101 N\n0.465569 0.233503 0.009867 N\n0.723874 0.467568 0.953490 N\n0.259367 0.491002 0.532431 N\n0.737286 0.515119 0.464750 N\n0.239449 0.273094 0.726406 N\n0.772055 0.224929 0.237595 N\n0.273907 0.536629 0.050711 N\n0.008095 0.962740 0.735285 N\n0.537748 0.766456 0.991774 N\n0.969146 0.457592 0.727666 N\n0.271777 0.257224 0.230018 N\n0.771940 0.044323 0.508441 N\n0.489070 0.728935 0.457597 N\n0.947085 0.226607 0.964754 N\n0.515252 0.270753 0.544759 O\n0.725805 0.733941 0.772343 O\n0.033957 0.545296 0.273525 O\n0.986709 0.033247 0.262357 O\n0.229575 0.777104 0.764662 O\n0.763640 0.729603 0.271295 O\n0.540317 0.003757 0.774345 O\n0.453731 0.990576 0.227012 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.5862894407010595,
"density_atomic": 0.07427647820203145,
"volume": 538.5284947301931,
"volume_molar": 8.107735996340352,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.0266071900001,
"energy_per_atom": -10.075665179750002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.75460719,
"band_gap": 1.6551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.518000Z",
"spacegroup": 1
},
{
"id": "mp-1226546",
"created_at": "2022-09-04T14:44:20.234064Z",
"structure_string": "Ce1 U1 O4\n1.0\n6.350489 -1.932330 0.000000\n6.350489 1.932330 0.000000\n5.762518 0.000000 3.294843\nCe U O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 U\n0.619410 0.619410 0.619410 O\n0.129690 0.129690 0.129690 O\n0.870310 0.870310 0.870310 O\n0.380590 0.380590 0.380590 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"U",
"O"
],
"chemical_system": "Ce-O-U",
"density": 9.079421631329824,
"density_atomic": 0.07419900217532002,
"volume": 80.86362112825977,
"volume_molar": 8.116201813294838,
"formula_full": "Ce1 U1 O4",
"formula_reduced": "CeUO4",
"formula_anonymous": "ABC4",
"energy": -60.45397563,
"energy_per_atom": -10.075662605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.70597563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.594000Z",
"spacegroup": 166
},
{
"id": "mp-776281",
"created_at": "2022-09-04T14:40:34.176189Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.880884 0.000000 0.000000\n-2.982502 8.359630 0.000000\n-2.952397 -4.155175 7.249625\nZr N O\n16 16 8\ndirect\n0.753459 0.968076 0.206690 Zr\n0.995601 0.988863 0.989560 Zr\n0.034162 0.776809 0.245454 Zr\n0.502047 0.503634 0.002907 Zr\n0.530386 0.280297 0.246248 Zr\n0.498613 0.992022 0.500894 Zr\n0.257044 0.542348 0.288095 Zr\n0.293048 0.267528 0.551761 Zr\n0.713055 0.744482 0.459553 Zr\n0.786449 0.250292 0.037637 Zr\n0.207395 0.748078 0.961440 Zr\n0.755124 0.463254 0.723831 Zr\n0.008409 0.498759 0.499617 Zr\n0.464201 0.715301 0.743990 Zr\n0.964138 0.216879 0.749826 Zr\n0.240033 0.029032 0.787156 Zr\n0.732212 0.967819 0.960213 N\n0.755877 0.224707 0.274660 N\n0.452558 0.483300 0.224393 N\n0.722788 0.235036 0.771491 N\n0.771834 0.732983 0.240480 N\n0.228301 0.271910 0.762192 N\n0.987052 0.531856 0.257465 N\n0.512198 0.775538 0.544386 N\n0.953857 0.728697 0.967987 N\n0.545813 0.512585 0.774647 N\n0.224049 0.450419 0.485762 N\n0.278910 0.767448 0.229369 N\n0.962491 0.950907 0.726411 N\n0.240099 0.774537 0.724379 N\n0.010526 0.466380 0.738828 N\n0.272737 0.038649 0.045993 N\n0.537191 0.265505 0.990975 O\n0.737126 0.012000 0.466378 O\n0.043694 0.272332 0.030379 O\n0.767613 0.543104 0.512241 O\n0.037886 0.047534 0.275872 O\n0.466791 0.739278 0.013024 O\n0.265321 0.992923 0.532224 O\n0.489915 0.228901 0.455593 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.589504702437141,
"density_atomic": 0.07431922899766942,
"volume": 538.2187159295526,
"volume_molar": 8.10307216748555,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -403.02365087,
"energy_per_atom": -10.07559127175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.75165086999993,
"band_gap": 1.2831000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.005911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.928000Z",
"spacegroup": 1
},
{
"id": "mp-776362",
"created_at": "2022-09-04T14:39:15.132098Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.869384 0.000000 0.000000\n-2.966599 8.363753 0.000000\n-2.951245 -4.177818 7.258790\nZr N O\n16 16 8\ndirect\n0.512246 0.499744 0.500996 Zr\n0.206050 0.749572 0.464641 Zr\n0.963209 0.214714 0.249438 Zr\n0.476008 0.719026 0.251132 Zr\n0.294988 0.246384 0.035109 Zr\n0.001207 0.999362 0.489268 Zr\n0.501465 0.999989 0.000513 Zr\n0.982986 0.492946 0.995322 Zr\n0.240496 0.531291 0.785666 Zr\n0.748143 0.964147 0.713883 Zr\n0.753033 0.471041 0.212701 Zr\n0.252693 0.035476 0.285879 Zr\n0.717570 0.759138 0.968998 Zr\n0.027455 0.780940 0.751404 Zr\n0.535863 0.282666 0.747876 Zr\n0.787968 0.249717 0.542503 Zr\n0.768619 0.727899 0.734286 N\n0.539961 0.511764 0.272614 N\n0.504893 0.767834 0.040504 N\n0.956633 0.728665 0.472846 N\n0.012856 0.465849 0.238366 N\n0.737071 0.014882 0.966566 N\n0.996406 0.538486 0.767578 N\n0.761521 0.229214 0.773209 N\n0.968654 0.955859 0.227013 N\n0.259591 0.987479 0.032564 N\n0.487687 0.226428 0.955456 N\n0.726746 0.963881 0.457276 N\n0.772598 0.546518 0.010938 N\n0.047967 0.274538 0.534381 N\n0.273236 0.030243 0.542468 N\n0.535859 0.266280 0.485930 N\n0.278222 0.760767 0.725427 O\n0.227982 0.272304 0.264504 O\n0.461862 0.738740 0.514522 O\n0.244525 0.771414 0.230443 O\n0.223706 0.448401 0.984930 O\n0.452482 0.489492 0.723598 O\n0.725066 0.233489 0.270351 O\n0.034483 0.053424 0.778902 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.5869300336773415,
"density_atomic": 0.07428499566084634,
"volume": 538.4667474791675,
"volume_molar": 8.106806369747305,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -402.99705491,
"energy_per_atom": -10.07492637275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.7250549099999,
"band_gap": 1.5772999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.656000Z",
"spacegroup": 1
},
{
"id": "mp-1002209",
"created_at": "2022-09-04T14:40:10.985352Z",
"structure_string": "Re1 N1\n1.0\n0.000000 2.311043 2.311043\n2.311043 0.000000 2.311043\n2.311043 2.311043 0.000000\nRe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.250000 0.250000 0.250000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Re",
"N"
],
"chemical_system": "N-Re",
"density": 13.46755676825555,
"density_atomic": 0.08101695596230754,
"volume": 24.6861903936564,
"volume_molar": 7.4331856689379325,
"formula_full": "Re1 N1",
"formula_reduced": "ReN",
"formula_anonymous": "AB",
"energy": -20.14947616,
"energy_per_atom": -10.07473808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.78847616,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013387,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.927000Z",
"spacegroup": 216
},
{
"id": "mp-775844",
"created_at": "2022-09-04T14:43:09.435571Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.868127 0.000000 0.000000\n-2.965954 8.356868 0.000000\n-2.953291 -4.156882 7.262688\nZr N O\n16 16 8\ndirect\n0.967611 0.750175 0.714181 Zr\n0.500362 0.500463 0.498173 Zr\n0.779149 0.527990 0.247517 Zr\n0.718263 0.969493 0.749353 Zr\n0.250352 0.210782 0.961293 Zr\n0.252267 0.704340 0.465227 Zr\n0.986187 0.000626 0.499080 Zr\n0.541549 0.251652 0.784449 Zr\n0.470183 0.747564 0.213588 Zr\n0.002993 0.489504 0.993683 Zr\n0.742212 0.789422 0.035001 Zr\n0.748464 0.288999 0.536579 Zr\n0.210337 0.467744 0.751853 Zr\n0.292866 0.034676 0.250957 Zr\n0.502623 0.002864 0.011440 Zr\n0.030761 0.255595 0.290122 Zr\n0.729889 0.495186 0.456878 N\n0.533542 0.274154 0.038883 N\n0.962847 0.006603 0.733476 N\n0.509975 0.740803 0.468190 N\n0.989699 0.460506 0.230775 N\n0.228235 0.956965 0.970263 N\n0.484210 0.263191 0.535098 N\n0.013813 0.547685 0.776316 N\n0.732484 0.761980 0.270682 N\n0.467368 0.726797 0.951646 N\n0.770423 0.229290 0.766701 N\n0.237320 0.462374 0.013411 N\n0.953939 0.223779 0.486934 N\n0.544452 0.032320 0.272643 N\n0.274369 0.511342 0.544931 N\n0.774572 0.042307 0.030747 N\n0.448051 0.966343 0.723267 O\n0.055298 0.780621 0.518437 O\n0.039919 0.990887 0.265405 O\n0.262805 0.271314 0.228348 O\n0.223174 0.773879 0.236089 O\n0.761118 0.537003 0.981671 O\n0.737755 0.721285 0.772094 O\n0.268567 0.231495 0.724617 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.589324029810684,
"density_atomic": 0.07431682673646488,
"volume": 538.2361136306872,
"volume_molar": 8.103334095998383,
"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -402.97954339,
"energy_per_atom": -10.07448858475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.70754339,
"band_gap": 1.5814000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.981000Z",
"spacegroup": 1
},
{
"id": "mp-973994",
"created_at": "2022-09-04T14:44:21.029138Z",
"structure_string": "Np1 Pa3\n1.0\n-2.162905 2.162905 4.953490\n2.162905 -2.162905 4.953490\n2.162905 2.162905 -4.953490\nNp Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 Pa\n0.250000 0.750000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Np",
"Pa"
],
"chemical_system": "Np-Pa",
"density": 16.662345599706512,
"density_atomic": 0.04315328089461802,
"volume": 92.6928362589198,
"volume_molar": 13.955232684871172,
"formula_full": "Np1 Pa3",
"formula_reduced": "NpPa3",
"formula_anonymous": "AB3",
"energy": -40.29606126,
"energy_per_atom": -10.074015315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.29606126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0964307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.871000Z",
"spacegroup": 139
},
{
"id": "mp-982597",
"created_at": "2022-09-04T14:48:16.071184Z",
"structure_string": "Pa3 W1\n1.0\n-2.135491 2.135491 4.986881\n2.135491 -2.135491 4.986881\n2.135491 2.135491 -4.986881\nPa W\n3 1\ndirect\n0.750000 0.250000 0.500000 Pa\n0.250000 0.750000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"W"
],
"chemical_system": "Pa-W",
"density": 16.00804417160732,
"density_atomic": 0.04397192759514426,
"volume": 90.96712877426171,
"volume_molar": 13.695421350291257,
"formula_full": "Pa3 W1",
"formula_reduced": "Pa3W",
"formula_anonymous": "AB3",
"energy": -40.29557328,
"energy_per_atom": -10.07389332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.29557328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0133061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:05.348000Z",
"spacegroup": 139
}
]
}