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=-band_gap&page=10211",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10209",
"results": [
{
"id": "mp-733717",
"created_at": "2022-09-04T14:40:12.700300Z",
"structure_string": "Tl12 Sn4 Se16\n1.0\n8.424980 0.000000 0.000000\n0.000000 8.368926 0.000000\n0.000000 2.453187 15.095086\nTl Sn Se\n12 4 16\ndirect\n0.025477 0.492312 0.616664 Tl\n0.525477 0.507688 0.883336 Tl\n0.974523 0.507688 0.383336 Tl\n0.474523 0.492312 0.116664 Tl\n0.391901 0.266372 0.636680 Tl\n0.891901 0.733628 0.863320 Tl\n0.608099 0.733628 0.363320 Tl\n0.108099 0.266372 0.136680 Tl\n0.826518 0.097960 0.613680 Tl\n0.326518 0.902040 0.886320 Tl\n0.173482 0.902040 0.386320 Tl\n0.673482 0.097960 0.113680 Tl\n0.597916 0.702115 0.624089 Sn\n0.097916 0.297885 0.875911 Sn\n0.402084 0.297885 0.375911 Sn\n0.902084 0.702115 0.124089 Sn\n0.641877 0.335222 0.474320 Se\n0.141877 0.664778 0.025680 Se\n0.358123 0.664778 0.525680 Se\n0.858123 0.335222 0.974320 Se\n0.570098 0.918087 0.727525 Se\n0.070098 0.081913 0.772475 Se\n0.429902 0.081913 0.272475 Se\n0.929902 0.918087 0.227525 Se\n0.659154 0.804839 0.024735 Se\n0.159154 0.195161 0.475265 Se\n0.340846 0.195161 0.975265 Se\n0.840846 0.804839 0.524735 Se\n0.194499 0.563302 0.781983 Se\n0.694499 0.436698 0.718017 Se\n0.805501 0.436698 0.218017 Se\n0.305501 0.563302 0.281983 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tl",
"Sn",
"Se"
],
"chemical_system": "Se-Sn-Tl",
"density": 6.538404627763084,
"density_atomic": 0.030066008808691813,
"volume": 1064.3248395094292,
"volume_molar": 20.02973124340685,
"formula_full": "Tl12 Sn4 Se16",
"formula_reduced": "Tl3SnSe4",
"formula_anonymous": "AB3C4",
"energy": -118.1049478,
"energy_per_atom": -3.69077961875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.5529478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.683000Z",
"spacegroup": 14
},
{
"id": "mp-774671",
"created_at": "2022-09-04T14:40:12.739538Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.715650 0.000000 0.000000\n0.000000 10.332864 0.000000\n0.000000 5.150881 9.114432\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.919078 0.922142 Na\n0.992774 0.744991 0.256835 Na\n0.507226 0.744991 0.256835 Na\n0.999184 0.757872 0.737657 Na\n0.500816 0.757872 0.737657 Na\n0.499184 0.242128 0.262343 Na\n0.000816 0.242128 0.262343 Na\n0.492774 0.255009 0.743165 Na\n0.007226 0.255009 0.743165 Na\n0.250000 0.080922 0.077858 Na\n0.250000 0.643989 0.068086 Mn\n0.250000 0.643310 0.567360 Mn\n0.750000 0.356690 0.432640 Mn\n0.750000 0.356011 0.931914 Mn\n0.750000 0.583981 0.059501 P\n0.750000 0.580003 0.560632 P\n0.250000 0.419997 0.439368 P\n0.250000 0.416019 0.940499 P\n0.250000 0.936780 0.900014 C\n0.250000 0.930802 0.395476 C\n0.750000 0.069198 0.604524 C\n0.750000 0.063220 0.099986 C\n0.750000 0.927529 0.679556 O\n0.750000 0.920598 0.171488 O\n0.250000 0.868851 0.045176 O\n0.250000 0.858101 0.539417 O\n0.250000 0.853183 0.840065 O\n0.250000 0.849212 0.332495 O\n0.934016 0.678861 0.053272 O\n0.565984 0.678861 0.053272 O\n0.938418 0.670169 0.553138 O\n0.561582 0.670169 0.553138 O\n0.750000 0.557025 0.421583 O\n0.250000 0.575148 0.300818 O\n0.750000 0.563914 0.920547 O\n0.250000 0.571082 0.800588 O\n0.750000 0.428918 0.199412 O\n0.250000 0.436086 0.079453 O\n0.750000 0.424852 0.699182 O\n0.250000 0.442975 0.578417 O\n0.438418 0.329831 0.446862 O\n0.061582 0.329831 0.446862 O\n0.434016 0.321139 0.946728 O\n0.065984 0.321139 0.946728 O\n0.750000 0.150788 0.667505 O\n0.750000 0.146817 0.159935 O\n0.750000 0.141899 0.460583 O\n0.750000 0.131149 0.954824 O\n0.250000 0.079402 0.828512 O\n0.250000 0.072471 0.320444 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.8081500370742583,
"density_atomic": 0.079055415940327,
"volume": 632.467736780251,
"volume_molar": 7.617619474098602,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.73373037,
"energy_per_atom": -7.2746746074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.82573037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.222000Z",
"spacegroup": 11
},
{
"id": "mp-1028025",
"created_at": "2022-09-04T14:40:12.797015Z",
"structure_string": "Ba1 Y1 Mg14\n1.0\n6.682424 0.002278 0.000000\n-3.339240 5.783732 0.000000\n0.000000 0.000000 10.653955\nBa Y Mg\n1 1 14\ndirect\n0.166971 0.833485 0.125000 Ba\n0.179405 0.339702 0.125000 Y\n0.163783 0.331891 0.625000 Mg\n0.166270 0.833135 0.625000 Mg\n0.664926 0.332700 0.125000 Mg\n0.668021 0.332389 0.625000 Mg\n0.664926 0.832225 0.125000 Mg\n0.668021 0.835631 0.625000 Mg\n0.339663 0.177784 0.390793 Mg\n0.339663 0.177784 0.859207 Mg\n0.339663 0.661881 0.390793 Mg\n0.339663 0.661881 0.859207 Mg\n0.830899 0.165450 0.375881 Mg\n0.830899 0.165450 0.874119 Mg\n0.818612 0.659307 0.387167 Mg\n0.818612 0.659307 0.862833 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Mg"
],
"chemical_system": "Ba-Mg-Y",
"density": 2.2840872099994747,
"density_atomic": 0.038849145253863376,
"volume": 411.84947301791334,
"volume_molar": 15.501346865285601,
"formula_full": "Ba1 Y1 Mg14",
"formula_reduced": "BaYMg14",
"formula_anonymous": "ABC14",
"energy": -29.78261139,
"energy_per_atom": -1.861413211875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.78261139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.305000Z",
"spacegroup": 38
},
{
"id": "mp-1078813",
"created_at": "2022-09-04T14:40:12.823495Z",
"structure_string": "Y3 Zn3 Pd3\n1.0\n3.680426 -6.374685 0.000000\n3.680426 6.374685 0.000000\n0.000000 0.000000 3.832834\nY Zn Pd\n3 3 3\ndirect\n0.593006 0.593006 0.000000 Y\n0.406994 0.000000 0.000000 Y\n0.000000 0.406994 0.000000 Y\n0.252163 0.252163 0.500000 Zn\n0.747837 0.000000 0.500000 Zn\n0.000000 0.747837 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n0.666667 0.333333 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Y",
"Zn",
"Pd"
],
"chemical_system": "Pd-Y-Zn",
"density": 7.222085239077281,
"density_atomic": 0.050042118158126946,
"volume": 179.84850224686943,
"volume_molar": 12.034144400064712,
"formula_full": "Y3 Zn3 Pd3",
"formula_reduced": "YZnPd",
"formula_anonymous": "ABC",
"energy": -45.46999118,
"energy_per_atom": -5.052221242222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.46999118,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0171221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.253000Z",
"spacegroup": 189
},
{
"id": "mp-1222716",
"created_at": "2022-09-04T14:40:12.806213Z",
"structure_string": "Li1 Ta2 S4\n1.0\n1.679842 -2.909572 0.000000\n1.679842 2.909572 0.000000\n0.000000 0.000000 12.893463\nLi Ta S\n1 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.246969 Ta\n0.000000 0.000000 0.753031 Ta\n0.333333 0.666667 0.370494 S\n0.666667 0.333333 0.629506 S\n0.666667 0.333333 0.871446 S\n0.333333 0.666667 0.128554 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Ta",
"S"
],
"chemical_system": "Li-S-Ta",
"density": 6.549270254009936,
"density_atomic": 0.05553936652291003,
"volume": 126.03672742850776,
"volume_molar": 10.843013050060382,
"formula_full": "Li1 Ta2 S4",
"formula_reduced": "Li(TaS2)2",
"formula_anonymous": "AB2C4",
"energy": -52.50024773,
"energy_per_atom": -7.50003539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.48824773,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.435000Z",
"spacegroup": 164
},
{
"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-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-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-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
}
]
}