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=created_at&page=12177",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12175",
"results": [
{
"id": "mp-1205965",
"created_at": "2022-09-04T14:48:30.833131Z",
"structure_string": "Zr6 Co1 Te2\n1.0\n0.000000 0.000000 -3.659377\n-3.885897 -6.730571 0.000000\n-3.885897 6.730571 0.000000\nZr Co Te\n6 1 2\ndirect\n0.500000 0.762543 0.762543 Zr\n0.500000 0.000000 0.237457 Zr\n0.500000 0.237457 0.000000 Zr\n0.000000 0.405701 0.405701 Zr\n0.000000 0.000000 0.594299 Zr\n0.000000 0.594299 0.000000 Zr\n0.000000 0.000000 0.000000 Co\n0.500000 0.666667 0.333333 Te\n0.500000 0.333333 0.666667 Te\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Co",
"Te"
],
"chemical_system": "Co-Te-Zr",
"density": 7.473302093323091,
"density_atomic": 0.04701778489585259,
"volume": 191.41692914575998,
"volume_molar": 12.808218790696813,
"formula_full": "Zr6 Co1 Te2",
"formula_reduced": "Zr6CoTe2",
"formula_anonymous": "AB2C6",
"energy": -70.68095018999999,
"energy_per_atom": -7.853438909999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.83695019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.422000Z",
"spacegroup": 189
},
{
"id": "mp-690550",
"created_at": "2022-09-04T14:48:30.839941Z",
"structure_string": "Co14 Ru4 O24\n1.0\n5.962257 0.000000 0.000000\n-0.247004 5.971608 0.000000\n-2.611356 -2.645646 12.461401\nCo Ru O\n14 4 24\ndirect\n0.056888 0.296735 0.591737 Co\n0.164057 0.155165 0.832325 Co\n0.497458 0.510460 0.499356 Co\n0.374971 0.610789 0.244879 Co\n0.156022 0.173737 0.333234 Co\n0.835259 0.835977 0.167903 Co\n0.702839 0.966783 0.917988 Co\n0.839023 0.335182 0.169261 Co\n0.513320 0.495040 0.001975 Co\n0.292465 0.066129 0.091352 Co\n0.831552 0.832890 0.665974 Co\n0.606030 0.371185 0.741276 Co\n0.332516 0.833550 0.666944 Co\n0.966105 0.703486 0.415244 Co\n0.507275 0.008979 0.490012 Ru\n0.657592 0.164207 0.341422 Ru\n0.156468 0.659312 0.843702 Ru\n0.009563 0.506690 0.992175 Ru\n0.093800 0.064996 0.677781 O\n0.733552 0.285207 0.502022 O\n0.581401 0.065304 0.648204 O\n0.412483 0.396062 0.343660 O\n0.270525 0.254579 0.489883 O\n0.059529 0.106597 0.178973 O\n0.062607 0.567210 0.154447 O\n0.770547 0.274488 0.012096 O\n0.919401 0.385105 0.326616 O\n0.771218 0.731503 0.001685 O\n0.621351 0.568409 0.166533 O\n0.608728 0.104419 0.181243 O\n0.385081 0.409607 0.837967 O\n0.380089 0.922634 0.836886 O\n0.265014 0.747757 0.005184 O\n0.084723 0.601731 0.684540 O\n0.237106 0.264154 0.987219 O\n0.940588 0.912818 0.834196 O\n0.929219 0.383636 0.830848 O\n0.723750 0.750665 0.496958 O\n0.569707 0.600804 0.653992 O\n0.383212 0.938324 0.328211 O\n0.286992 0.745775 0.496926 O\n0.914292 0.950177 0.335329 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru",
"density": 6.038145042774922,
"density_atomic": 0.09466303744237071,
"volume": 443.6789810972303,
"volume_molar": 6.361660181954524,
"formula_full": "Co14 Ru4 O24",
"formula_reduced": "Co7(RuO6)2",
"formula_anonymous": "A2B7C12",
"energy": -309.1290617,
"energy_per_atom": -7.360215754761906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.7090617,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.483000Z",
"spacegroup": 1
},
{
"id": "mp-755485",
"created_at": "2022-09-04T14:48:30.840721Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000517 -0.000012 5.212092\n10.923321 -0.001776 -0.000992\n-0.001508 8.465809 -0.000026\nLi Mn P O\n4 4 4 16\ndirect\n0.055423 0.247381 0.301960 Li\n0.555272 0.252596 0.801706 Li\n0.055212 0.747562 0.198318 Li\n0.555219 0.752523 0.698190 Li\n0.036339 0.381422 0.649658 Mn\n0.036513 0.881434 0.850416 Mn\n0.536641 0.118709 0.149490 Mn\n0.536395 0.618402 0.350230 Mn\n0.030812 0.181572 0.944831 P\n0.530807 0.318443 0.444837 P\n0.030682 0.681409 0.555119 P\n0.530816 0.818592 0.055204 P\n0.959371 0.062437 0.858367 O\n0.459465 0.437409 0.358081 O\n0.959235 0.562384 0.641703 O\n0.459602 0.937703 0.141762 O\n0.912154 0.180539 0.114897 O\n0.412076 0.319724 0.614892 O\n0.911924 0.680226 0.385071 O\n0.412085 0.819680 0.885132 O\n0.326175 0.198706 0.961497 O\n0.826134 0.301337 0.461661 O\n0.326051 0.698467 0.538358 O\n0.826155 0.801435 0.038447 O\n0.411614 0.209575 0.350647 O\n0.911535 0.290243 0.850459 O\n0.411524 0.709900 0.149580 O\n0.911565 0.790191 0.649488 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.161521302454532,
"density_atomic": 0.05809286730465852,
"volume": 481.98688236816736,
"volume_molar": 10.366403036052377,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -217.50161046,
"energy_per_atom": -7.767914659285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.83761046,
"band_gap": 3.4347,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.934000Z",
"spacegroup": 33
},
{
"id": "mp-778168",
"created_at": "2022-09-04T14:48:30.845039Z",
"structure_string": "Li2 V4 P4 H2 O18\n1.0\n6.779621 0.000000 0.000000\n0.000000 6.478204 0.000000\n0.000000 2.788764 8.299836\nLi V P H O\n2 4 4 2 18\ndirect\n0.250000 0.097992 0.168237 Li\n0.750000 0.902008 0.831763 Li\n0.250000 0.477488 0.707653 V\n0.750000 0.522512 0.292347 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.250000 0.921433 0.801484 P\n0.750000 0.584857 0.658662 P\n0.250000 0.415143 0.341338 P\n0.750000 0.078567 0.198516 P\n0.750000 0.039374 0.463406 H\n0.250000 0.960626 0.536594 H\n0.439281 0.831255 0.895501 O\n0.060719 0.831255 0.895501 O\n0.750000 0.833230 0.618148 O\n0.250000 0.834713 0.645532 O\n0.750000 0.833599 0.262705 O\n0.250000 0.411364 0.955557 O\n0.560451 0.488620 0.763900 O\n0.939549 0.488620 0.763900 O\n0.250000 0.517151 0.477395 O\n0.750000 0.482849 0.522605 O\n0.439549 0.511380 0.236100 O\n0.060451 0.511380 0.236100 O\n0.750000 0.588636 0.044443 O\n0.250000 0.166401 0.737295 O\n0.750000 0.165287 0.354468 O\n0.250000 0.166770 0.381852 O\n0.939281 0.168745 0.104499 O\n0.560719 0.168745 0.104499 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.87690818882226,
"density_atomic": 0.0822984597905649,
"volume": 364.5268705677448,
"volume_molar": 7.317440417870869,
"formula_full": "Li2 V4 P4 H2 O18",
"formula_reduced": "LiV2P2HO9",
"formula_anonymous": "ABC2D2E9",
"energy": -232.80505618,
"energy_per_atom": -7.760168539333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.63905618,
"band_gap": 0.8733999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.625000Z",
"spacegroup": 11
},
{
"id": "mp-756606",
"created_at": "2022-09-04T14:48:30.845493Z",
"structure_string": "Li4 Fe5 Cu3 O16\n1.0\n5.912868 0.037697 0.039392\n-2.924408 5.066709 0.000296\n0.062943 0.037814 9.501970\nLi Fe Cu O\n4 5 3 16\ndirect\n0.320122 0.660322 0.895363 Li\n0.000428 0.000302 0.996923 Li\n0.012799 0.006210 0.492986 Li\n0.673641 0.336815 0.393406 Li\n0.342069 0.670968 0.491140 Fe\n0.657024 0.828624 0.214413 Fe\n0.655602 0.327938 0.990543 Fe\n0.831094 0.661586 0.715554 Fe\n0.831116 0.169466 0.715521 Fe\n0.169200 0.829290 0.212872 Cu\n0.169375 0.340163 0.212818 Cu\n0.342272 0.171203 0.711450 Cu\n0.166987 0.833885 0.596376 O\n0.044698 0.522197 0.341034 O\n0.322569 0.661396 0.107278 O\n0.008562 0.004099 0.302644 O\n0.015475 0.007627 0.807958 O\n0.167428 0.332590 0.596430 O\n0.493132 0.965868 0.342601 O\n0.493608 0.527659 0.342646 O\n0.319050 0.159577 0.099142 O\n0.679160 0.839494 0.600238 O\n0.514897 0.482129 0.842858 O\n0.514417 0.033148 0.842720 O\n0.663030 0.331516 0.603824 O\n0.816073 0.665176 0.098707 O\n0.960527 0.480247 0.841787 O\n0.815643 0.150805 0.098607 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.380189107711983,
"density_atomic": 0.0980055967912803,
"volume": 285.69796947036394,
"volume_molar": 6.144690667845408,
"formula_full": "Li4 Fe5 Cu3 O16",
"formula_reduced": "Li4Fe5Cu3O16",
"formula_anonymous": "A3B4C5D16",
"energy": -181.81069305,
"energy_per_atom": -6.4932390374999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.53869305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0993841,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:02.033000Z",
"spacegroup": 8
},
{
"id": "mp-1207563",
"created_at": "2022-09-04T14:48:30.848844Z",
"structure_string": "Yb4 Mo4 O20\n1.0\n12.784248 0.000000 0.000000\n0.000000 5.382963 0.000000\n0.000000 3.315678 6.308496\nYb Mo O\n4 4 20\ndirect\n0.558483 0.659562 0.229335 Yb\n0.441517 0.340438 0.770665 Yb\n0.058483 0.340438 0.270665 Yb\n0.941517 0.659562 0.729335 Yb\n0.859161 0.911137 0.137930 Mo\n0.140839 0.088863 0.862070 Mo\n0.359161 0.088863 0.362070 Mo\n0.640839 0.911137 0.637930 Mo\n0.926274 0.523087 0.447747 O\n0.073726 0.476913 0.552253 O\n0.426274 0.476913 0.052253 O\n0.573726 0.523087 0.947747 O\n0.428012 0.017997 0.156439 O\n0.571988 0.982003 0.843561 O\n0.928012 0.982003 0.343561 O\n0.071988 0.017997 0.656439 O\n0.933262 0.699698 0.042769 O\n0.066738 0.300302 0.957231 O\n0.433262 0.300302 0.457231 O\n0.566738 0.699698 0.542769 O\n0.730003 0.792471 0.209131 O\n0.269997 0.207529 0.790869 O\n0.230003 0.207529 0.290869 O\n0.769997 0.792471 0.709131 O\n0.152677 0.755717 0.083397 O\n0.847323 0.244283 0.916603 O\n0.652677 0.244283 0.416603 O\n0.347323 0.755717 0.583397 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Yb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Yb",
"density": 5.339289633400046,
"density_atomic": 0.06449642130942415,
"volume": 434.13261436117335,
"volume_molar": 9.337170400677799,
"formula_full": "Yb4 Mo4 O20",
"formula_reduced": "YbMoO5",
"formula_anonymous": "ABC5",
"energy": -207.76319009,
"energy_per_atom": -7.420113931785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.21519009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0018668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.381000Z",
"spacegroup": 14
},
{
"id": "mp-1521713",
"created_at": "2022-09-04T14:48:30.882504Z",
"structure_string": "Na1 La1 Tb1 Co1 O6\n1.0\n-0.000000 -4.014211 -4.014211\n4.014211 -0.000000 -4.014211\n4.014211 -4.014211 0.000000\nNa La Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 -0.000000 Co\n0.771197 0.228803 0.228803 O\n0.228803 0.771197 0.771197 O\n0.771197 0.228803 0.771197 O\n0.228803 0.771197 0.228803 O\n0.771197 0.771197 0.228803 O\n0.228803 0.228803 0.771197 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Tb",
"Co",
"O"
],
"chemical_system": "Co-La-Na-O-Tb",
"density": 6.1065719280735244,
"density_atomic": 0.07729820594875143,
"volume": 129.3691086003986,
"volume_molar": 7.790789819873269,
"formula_full": "Na1 La1 Tb1 Co1 O6",
"formula_reduced": "NaLaTbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -71.57633227000001,
"energy_per_atom": -7.157633227000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.81633227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9935354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.012000Z",
"spacegroup": 216
},
{
"id": "mp-1235222",
"created_at": "2022-09-04T14:48:30.882960Z",
"structure_string": "Sr2 Li1 La1 Ta1 O6\n1.0\n-4.357093 -4.550477 0.060650\n-4.296443 0.000000 -4.296443\n0.060650 -4.550477 -4.357093\nSr Li La Ta O\n2 1 1 1 6\ndirect\n0.815867 0.684133 0.815867 Sr\n0.184133 0.315867 0.184133 Sr\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Ta\n0.771583 0.764124 0.228417 O\n0.228417 0.235876 0.771583 O\n0.775635 0.224365 0.775635 O\n0.224365 0.775635 0.224365 O\n0.228417 0.764124 0.771583 O\n0.771583 0.235876 0.228417 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"La",
"Ta",
"O"
],
"chemical_system": "La-Li-O-Sr-Ta",
"density": 5.748786655743654,
"density_atomic": 0.06367900429412378,
"volume": 172.7413944664186,
"volume_molar": 9.457027205049618,
"formula_full": "Sr2 Li1 La1 Ta1 O6",
"formula_reduced": "Sr2LiLaTaO6",
"formula_anonymous": "ABCD2E6",
"energy": -84.13399448,
"energy_per_atom": -7.648544952727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.01199448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0994825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.765000Z",
"spacegroup": 71
},
{
"id": "mp-1216773",
"created_at": "2022-09-04T14:48:30.884189Z",
"structure_string": "Zr8 Ni61 B18\n1.0\n3.760228 -6.512906 0.000000\n3.760228 6.512906 0.000000\n0.000000 0.000000 18.532538\nZr Ni B\n8 61 18\ndirect\n0.000000 0.000000 0.249220 Zr\n0.333333 0.666667 0.917295 Zr\n0.666667 0.333333 0.583320 Zr\n0.666667 0.333333 0.082705 Zr\n0.000000 0.000000 0.750780 Zr\n0.333333 0.666667 0.416680 Zr\n0.333333 0.666667 0.667938 Zr\n0.666667 0.333333 0.332062 Zr\n0.010033 0.676718 0.333077 Ni\n0.338405 0.338405 0.000000 Ni\n0.676718 0.010033 0.666923 Ni\n0.783235 0.566470 0.215939 Ni\n0.110931 0.221861 0.889629 Ni\n0.448284 0.896569 0.552187 Ni\n0.000000 0.338405 0.000000 Ni\n0.333315 0.010033 0.666923 Ni\n0.666685 0.676718 0.333077 Ni\n0.783235 0.216765 0.215939 Ni\n0.110931 0.889069 0.889629 Ni\n0.448284 0.551716 0.552187 Ni\n0.010033 0.333315 0.333077 Ni\n0.338405 0.000000 0.000000 Ni\n0.676718 0.666685 0.666923 Ni\n0.666685 0.989967 0.333077 Ni\n0.000000 0.661595 0.000000 Ni\n0.333315 0.323282 0.666923 Ni\n0.889069 0.110931 0.110371 Ni\n0.216765 0.783235 0.784061 Ni\n0.551716 0.448284 0.447813 Ni\n0.889069 0.778139 0.110371 Ni\n0.216765 0.433530 0.784061 Ni\n0.551716 0.103431 0.447813 Ni\n0.221861 0.110931 0.110371 Ni\n0.566470 0.783235 0.784061 Ni\n0.896569 0.448284 0.447813 Ni\n0.661595 0.661595 0.000000 Ni\n0.989967 0.323282 0.666923 Ni\n0.323282 0.989967 0.333077 Ni\n0.323282 0.333315 0.333077 Ni\n0.661595 0.000000 0.000000 Ni\n0.989967 0.666685 0.666923 Ni\n0.433530 0.216765 0.215939 Ni\n0.778139 0.889069 0.889629 Ni\n0.103431 0.551716 0.552187 Ni\n0.182182 0.364364 0.204135 Ni\n0.515162 0.030324 0.871476 Ni\n0.848790 0.697579 0.537886 Ni\n0.182182 0.817818 0.204135 Ni\n0.515162 0.484838 0.871476 Ni\n0.848790 0.151210 0.537886 Ni\n0.333333 0.666667 0.053071 Ni\n0.666667 0.333333 0.719678 Ni\n0.000000 0.000000 0.385928 Ni\n0.635636 0.817818 0.204135 Ni\n0.969676 0.484838 0.871476 Ni\n0.302421 0.151210 0.537886 Ni\n0.484838 0.969676 0.128524 Ni\n0.817818 0.635636 0.795865 Ni\n0.151210 0.302421 0.462114 Ni\n0.484838 0.515162 0.128524 Ni\n0.817818 0.182182 0.795865 Ni\n0.151210 0.848790 0.462114 Ni\n0.333333 0.666667 0.280322 Ni\n0.666667 0.333333 0.946929 Ni\n0.000000 0.000000 0.614072 Ni\n0.030324 0.515162 0.128524 Ni\n0.364364 0.182182 0.795865 Ni\n0.697579 0.848790 0.462114 Ni\n0.000000 0.000000 0.000000 Ni\n0.490616 0.509384 0.244593 B\n0.821228 0.178772 0.911032 B\n0.156833 0.843167 0.578108 B\n0.178772 0.357544 0.088968 B\n0.509384 0.018768 0.755407 B\n0.843167 0.686334 0.421892 B\n0.018768 0.509384 0.244593 B\n0.357544 0.178772 0.911032 B\n0.686334 0.843167 0.578108 B\n0.178772 0.821228 0.088968 B\n0.509384 0.490616 0.755407 B\n0.843167 0.156833 0.421892 B\n0.490616 0.981232 0.244593 B\n0.821228 0.642456 0.911032 B\n0.156833 0.313666 0.578108 B\n0.642456 0.821228 0.088968 B\n0.981232 0.490616 0.755407 B\n0.313666 0.156833 0.421892 B\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"B"
],
"chemical_system": "B-Ni-Zr",
"density": 8.240619700202934,
"density_atomic": 0.09584409667853691,
"volume": 907.7241375835572,
"volume_molar": 6.283267273307802,
"formula_full": "Zr8 Ni61 B18",
"formula_reduced": "Zr8Ni61B18",
"formula_anonymous": "A8B18C61",
"energy": -576.5993077,
"energy_per_atom": -6.627578249425288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.5993077,
"band_gap": 0.0007000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0048574,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:54.775000Z",
"spacegroup": 164
},
{
"id": "mp-1365713",
"created_at": "2022-09-04T14:48:30.884756Z",
"structure_string": "Mg8 Mn16 Co8 O56\n1.0\n14.208685 0.000000 0.000000\n0.000000 6.901109 0.000000\n0.000000 3.350431 10.252743\nMg Mn Co O\n8 16 8 56\ndirect\n0.496919 0.975727 0.742862 Mg\n0.878189 0.669315 0.957556 Mg\n0.378189 0.330685 0.542444 Mg\n0.121811 0.330685 0.042444 Mg\n0.621811 0.669315 0.457556 Mg\n0.003081 0.975727 0.242862 Mg\n0.503081 0.024273 0.257138 Mg\n0.996919 0.024273 0.757138 Mg\n0.885368 0.166315 0.974374 Mn\n0.028289 0.562797 0.712909 Mn\n0.471711 0.562797 0.212909 Mn\n0.971711 0.437203 0.287091 Mn\n0.733047 0.514798 0.768698 Mn\n0.233047 0.485202 0.731302 Mn\n0.266953 0.485202 0.231302 Mn\n0.766953 0.514798 0.268698 Mn\n0.528289 0.437203 0.787091 Mn\n0.124849 0.131483 0.460927 Mn\n0.624849 0.868517 0.039073 Mn\n0.875151 0.868517 0.539073 Mn\n0.385368 0.833685 0.525626 Mn\n0.614632 0.166315 0.474374 Mn\n0.114632 0.833685 0.025626 Mn\n0.375151 0.131483 0.960927 Mn\n0.646073 0.366924 0.080331 Co\n0.146073 0.633076 0.419669 Co\n0.353927 0.633076 0.919669 Co\n0.853927 0.366924 0.580331 Co\n0.761152 0.007163 0.257048 Co\n0.261152 0.992837 0.242952 Co\n0.238848 0.992837 0.742952 Co\n0.738848 0.007163 0.757048 Co\n0.997059 0.232659 0.959343 O\n0.497059 0.767341 0.540657 O\n0.002941 0.767341 0.040657 O\n0.502941 0.232659 0.459343 O\n0.865930 0.998462 0.883400 O\n0.365930 0.001538 0.616600 O\n0.134070 0.001538 0.116600 O\n0.634070 0.998462 0.383400 O\n0.870745 0.023533 0.138136 O\n0.370745 0.976467 0.361864 O\n0.129255 0.976467 0.861864 O\n0.629255 0.023533 0.638136 O\n0.305821 0.358110 0.902406 O\n0.805821 0.641890 0.597594 O\n0.694179 0.641890 0.097594 O\n0.194179 0.358110 0.402406 O\n0.372982 0.012034 0.127142 O\n0.872982 0.987966 0.372858 O\n0.627018 0.987966 0.872858 O\n0.127018 0.012034 0.627142 O\n0.358229 0.952251 0.878277 O\n0.464781 0.659069 0.819487 O\n0.858229 0.047749 0.621723 O\n0.141771 0.952251 0.378277 O\n0.472002 0.296135 0.693979 O\n0.972002 0.703865 0.806021 O\n0.527998 0.703865 0.306021 O\n0.027998 0.296135 0.193979 O\n0.485533 0.234182 0.944210 O\n0.985533 0.765818 0.555790 O\n0.514467 0.765818 0.055790 O\n0.014467 0.234182 0.444210 O\n0.874836 0.563942 0.163492 O\n0.374836 0.436058 0.336508 O\n0.125164 0.436058 0.836508 O\n0.625164 0.563942 0.663492 O\n0.743394 0.286082 0.206938 O\n0.243394 0.713918 0.293062 O\n0.256606 0.713918 0.793062 O\n0.756606 0.286082 0.706938 O\n0.680853 0.390434 0.426390 O\n0.180853 0.609566 0.073610 O\n0.319147 0.609566 0.573610 O\n0.819147 0.390434 0.926390 O\n0.737408 0.743145 0.320181 O\n0.237408 0.256855 0.179819 O\n0.262592 0.256855 0.679819 O\n0.762592 0.743145 0.820181 O\n0.863555 0.442204 0.403495 O\n0.363555 0.557796 0.096505 O\n0.136445 0.557796 0.596505 O\n0.636445 0.442204 0.903495 O\n0.035219 0.659069 0.319487 O\n0.535219 0.340931 0.180513 O\n0.964781 0.340931 0.680513 O\n0.641771 0.047749 0.121723 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mg-Mn-O",
"density": 4.031649816505785,
"density_atomic": 0.08753259980986207,
"volume": 1005.3397270405908,
"volume_molar": 6.87988334983911,
"formula_full": "Mg8 Mn16 Co8 O56",
"formula_reduced": "MgMn2CoO7",
"formula_anonymous": "ABC2D7",
"energy": -635.1419331,
"energy_per_atom": -7.217521967045454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.8779331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0009607,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.900000Z",
"spacegroup": 14
},
{
"id": "mp-1094571",
"created_at": "2022-09-04T14:48:30.896350Z",
"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.728979789376031,
"density_atomic": 0.03899439558095259,
"volume": 51.28942172851451,
"volume_molar": 15.443605857405846,
"formula_full": "Mg1 Sb1",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -6.29649233,
"energy_per_atom": -3.148246165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10449233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.561000Z",
"spacegroup": 166
},
{
"id": "mp-1245717",
"created_at": "2022-09-04T14:48:30.898993Z",
"structure_string": "In6 Pb6 N10\n1.0\n6.246986 0.509833 0.757467\n-0.146507 6.961767 0.161848\n-1.489968 -2.617642 9.497626\nIn Pb N\n6 6 10\ndirect\n0.863249 0.308141 0.944280 In\n0.136751 0.691859 0.055720 In\n0.716354 0.961426 0.586073 In\n0.283646 0.038574 0.413927 In\n0.153336 0.914962 0.748524 In\n0.846664 0.085038 0.251476 In\n0.783361 0.420761 0.570625 Pb\n0.216639 0.579239 0.429375 Pb\n0.644166 0.811087 0.892023 Pb\n0.355834 0.188914 0.107977 Pb\n0.729413 0.643618 0.261199 Pb\n0.270587 0.356382 0.738801 Pb\n0.920975 0.188428 0.724108 N\n0.079025 0.811572 0.275892 N\n0.958397 0.716461 0.596300 N\n0.041603 0.283539 0.403700 N\n0.786575 0.621943 0.031629 N\n0.213425 0.378057 0.968371 N\n0.381003 0.026431 0.631889 N\n0.618997 0.973569 0.368111 N\n0.279222 0.885601 0.949157 N\n0.720778 0.114399 0.050843 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"In",
"Pb",
"N"
],
"chemical_system": "In-N-Pb",
"density": 8.107116778711887,
"density_atomic": 0.05183386370131474,
"volume": 424.43295616108935,
"volume_molar": 11.618159114477224,
"formula_full": "In6 Pb6 N10",
"formula_reduced": "In3Pb3N5",
"formula_anonymous": "A3B3C5",
"energy": -116.52504083,
"energy_per_atom": -5.296592765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.91504083,
"band_gap": 1.0802999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033084,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.816000Z",
"spacegroup": 2
}
]
}