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=-is_stable&page=39",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=37",
"results": [
{
"id": "mp-1104586",
"created_at": "2022-09-04T14:40:29.391304Z",
"structure_string": "Ir1 N5 Cl6 O3\n1.0\n8.331038 -3.578728 0.000000\n8.331038 3.578728 0.000000\n6.793739 0.000000 6.004881\nIr N Cl O\n1 5 6 3\ndirect\n0.000115 0.000115 0.000115 Ir\n0.369102 0.369102 0.369102 N\n0.630635 0.630635 0.630635 N\n0.159670 0.159670 0.159670 N\n0.841201 0.841201 0.841201 N\n0.499550 0.499550 0.499550 N\n0.904068 0.904068 0.357334 Cl\n0.357334 0.904068 0.904068 Cl\n0.904068 0.357334 0.904068 Cl\n0.096450 0.096450 0.642650 Cl\n0.642650 0.096450 0.096450 Cl\n0.096450 0.642650 0.096450 Cl\n0.600639 0.600639 0.297431 O\n0.297431 0.600639 0.600639 O\n0.600639 0.297431 0.600639 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Ir",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Ir-N-O",
"density": 2.425274641317836,
"density_atomic": 0.04189180289124093,
"volume": 358.0652768500522,
"volume_molar": 14.37546332306256,
"formula_full": "Ir1 N5 Cl6 O3",
"formula_reduced": "IrN5(Cl2O)3",
"formula_anonymous": "AB3C5D6",
"energy": -63.42253587,
"energy_per_atom": -4.228169058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.67753587,
"band_gap": 0.2412,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9983194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.464000Z",
"spacegroup": 160
},
{
"id": "mp-1080013",
"created_at": "2022-09-04T14:40:29.393034Z",
"structure_string": "U3 Al3 Ru3\n1.0\n3.371193 -5.839077 0.000000\n3.371193 5.839077 0.000000\n0.000000 0.000000 4.206667\nU Al Ru\n3 3 3\ndirect\n0.425155 0.000000 0.500000 U\n0.000000 0.425155 0.500000 U\n0.574845 0.574845 0.500000 U\n0.766171 0.000000 0.000000 Al\n0.000000 0.766171 0.000000 Al\n0.233829 0.233829 0.000000 Al\n0.333333 0.666667 0.000000 Ru\n0.666667 0.333333 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 9,
"nelements": 3,
"elements": [
"U",
"Al",
"Ru"
],
"chemical_system": "Al-Ru-U",
"density": 11.011612955038556,
"density_atomic": 0.05434336918543504,
"volume": 165.61358147098755,
"volume_molar": 11.08164777095572,
"formula_full": "U3 Al3 Ru3",
"formula_reduced": "UAlRu",
"formula_anonymous": "ABC",
"energy": -76.37420633,
"energy_per_atom": -8.486022925555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.37420633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3869047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.115000Z",
"spacegroup": 189
},
{
"id": "mp-780625",
"created_at": "2022-09-04T14:40:29.423186Z",
"structure_string": "Tb5 O9\n1.0\n-4.241893 4.241893 2.826300\n4.241893 -4.241893 2.826300\n4.241893 4.241893 -2.826300\nTb O\n5 9\ndirect\n0.556979 0.890868 0.898590 Tb\n0.992278 0.658389 0.101410 Tb\n0.341611 0.443021 0.333889 Tb\n0.109132 0.007722 0.666111 Tb\n0.750000 0.250000 0.500000 Tb\n0.000000 0.000000 0.000000 O\n0.909227 0.308889 0.214789 O\n0.691111 0.905900 0.600338 O\n0.305562 0.090773 0.399662 O\n0.231180 0.414228 0.645220 O\n0.769007 0.585960 0.354780 O\n0.414040 0.768820 0.183048 O\n0.094100 0.694438 0.785211 O\n0.585772 0.230993 0.816952 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Tb",
"O"
],
"chemical_system": "O-Tb",
"density": 7.661994877400494,
"density_atomic": 0.06882248772422488,
"volume": 203.42188233733566,
"volume_molar": 8.750251493568522,
"formula_full": "Tb5 O9",
"formula_reduced": "Tb5O9",
"formula_anonymous": "A5B9",
"energy": -116.26885932,
"energy_per_atom": -8.304918522857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.08585932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.335000Z",
"spacegroup": 82
},
{
"id": "mp-1197690",
"created_at": "2022-09-04T14:40:29.441997Z",
"structure_string": "K10 Pt8 N18 O48\n1.0\n10.124918 0.000000 0.000000\n3.201208 9.871790 0.000000\n3.968700 4.016681 14.464519\nK Pt N O\n10 8 18 48\ndirect\n0.903509 0.367160 0.443036 K\n0.096491 0.632840 0.556964 K\n0.722793 0.364809 0.715997 K\n0.277207 0.635191 0.284003 K\n0.905734 0.837190 0.966787 K\n0.094266 0.162810 0.033213 K\n0.638725 0.625194 0.869943 K\n0.361275 0.374806 0.130057 K\n0.639165 0.041253 0.378463 K\n0.360835 0.958747 0.621537 K\n0.564798 0.701163 0.378746 Pt\n0.435202 0.298837 0.621254 Pt\n0.846795 0.763343 0.262613 Pt\n0.153205 0.236657 0.737387 Pt\n0.558873 0.890060 0.167653 Pt\n0.441127 0.109940 0.832347 Pt\n0.714974 0.569103 0.209872 Pt\n0.285026 0.430897 0.790128 Pt\n0.626108 0.183405 0.582039 N\n0.373892 0.816595 0.417961 N\n0.623359 0.682385 0.497018 N\n0.376641 0.317615 0.502982 N\n0.926669 0.741697 0.372227 N\n0.073331 0.258303 0.627773 N\n0.915355 0.933648 0.189176 N\n0.084645 0.066352 0.810824 N\n0.615805 0.066549 0.091048 N\n0.384195 0.933451 0.908952 N\n0.646727 0.012167 0.823421 N\n0.353273 0.987833 0.176579 N\n0.657216 0.383499 0.279924 N\n0.342784 0.616501 0.720076 N\n0.661517 0.579826 0.088290 N\n0.338483 0.420174 0.911710 N\n0.916431 0.454693 0.168196 N\n0.083569 0.545307 0.831804 N\n0.762849 0.764059 0.154860 O\n0.237151 0.235941 0.845140 O\n0.523793 0.699349 0.254645 O\n0.476207 0.300651 0.745355 O\n0.761112 0.589809 0.326610 O\n0.238888 0.410191 0.673390 O\n0.733040 0.223174 0.578344 O\n0.266960 0.776826 0.421656 O\n0.638661 0.071302 0.563268 O\n0.361339 0.928698 0.436732 O\n0.601040 0.785097 0.528706 O\n0.398960 0.214903 0.471294 O\n0.688598 0.562533 0.537671 O\n0.311402 0.437467 0.462329 O\n0.988284 0.375535 0.598712 O\n0.011716 0.624465 0.401288 O\n0.894215 0.833145 0.415003 O\n0.105785 0.166855 0.584997 O\n0.979203 0.934825 0.108198 O\n0.020797 0.065175 0.891802 O\n0.891417 0.037603 0.219662 O\n0.108583 0.962397 0.780338 O\n0.673386 0.073746 0.008606 O\n0.326614 0.926254 0.991394 O\n0.598093 0.163960 0.126571 O\n0.401907 0.836040 0.873429 O\n0.689719 0.881278 0.854460 O\n0.310281 0.118722 0.145540 O\n0.733109 0.086555 0.790791 O\n0.266891 0.913445 0.209209 O\n0.546977 0.363835 0.271087 O\n0.453023 0.636165 0.728913 O\n0.734816 0.294925 0.333956 O\n0.265184 0.705075 0.666044 O\n0.551042 0.553767 0.086098 O\n0.448958 0.446233 0.913902 O\n0.743882 0.620603 0.016645 O\n0.256118 0.379397 0.983355 O\n0.983446 0.520151 0.813445 O\n0.016554 0.479849 0.186555 O\n0.930011 0.366564 0.126653 O\n0.069989 0.633436 0.873347 O\n0.859200 0.840999 0.656319 O\n0.140800 0.159001 0.343681 O\n0.811026 0.736711 0.677798 O\n0.188974 0.263289 0.322202 O\n0.761524 0.318785 0.901341 O\n0.238476 0.681215 0.098659 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Pt",
"N",
"O"
],
"chemical_system": "K-N-O-Pt",
"density": 3.413260871206431,
"density_atomic": 0.05810156987887182,
"volume": 1445.7440681055666,
"volume_molar": 10.364850334603274,
"formula_full": "K10 Pt8 N18 O48",
"formula_reduced": "K5Pt4(N3O8)3",
"formula_anonymous": "A4B5C9D24",
"energy": -502.45801108,
"energy_per_atom": -5.981642989047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.73001108,
"band_gap": 0.1621,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.591000Z",
"spacegroup": 2
},
{
"id": "mp-396",
"created_at": "2022-09-04T14:40:29.449535Z",
"structure_string": "Yb1 Ga1\n1.0\n3.650813 0.000000 0.000000\n0.000000 3.650813 0.000000\n0.000000 0.000000 3.531405\nYb Ga\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Yb",
"Ga"
],
"chemical_system": "Ga-Yb",
"density": 8.56455670229683,
"density_atomic": 0.0424916202436589,
"volume": 47.06810398218372,
"volume_molar": 14.172537374351347,
"formula_full": "Yb1 Ga1",
"formula_reduced": "YbGa",
"formula_anonymous": "AB",
"energy": -5.60466384,
"energy_per_atom": -2.80233192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.60466384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.724000Z",
"spacegroup": 123
},
{
"id": "mp-639228",
"created_at": "2022-09-04T14:40:29.408023Z",
"structure_string": "Tb8 Mn12 Si20\n1.0\n10.573674 0.000000 0.000000\n0.000000 10.573674 0.000000\n0.000000 0.000000 5.444905\nTb Mn Si\n8 12 20\ndirect\n0.075088 0.236401 0.000000 Tb\n0.575088 0.263599 0.500000 Tb\n0.736401 0.575088 0.500000 Tb\n0.924912 0.763599 0.000000 Tb\n0.424912 0.736401 0.500000 Tb\n0.236401 0.924912 0.000000 Tb\n0.763599 0.075088 0.000000 Tb\n0.263599 0.424912 0.500000 Tb\n0.878587 0.145945 0.500000 Mn\n0.621413 0.645945 0.000000 Mn\n0.378587 0.354055 0.000000 Mn\n0.145945 0.121413 0.500000 Mn\n0.645945 0.378587 0.000000 Mn\n0.500000 0.000000 0.750000 Mn\n0.354055 0.621413 0.000000 Mn\n0.854055 0.878587 0.500000 Mn\n0.121413 0.854055 0.500000 Mn\n0.500000 0.000000 0.250000 Mn\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.000000 0.000000 0.737932 Si\n0.674625 0.825375 0.250000 Si\n0.476729 0.815461 0.000000 Si\n0.815461 0.523271 0.000000 Si\n0.315461 0.976729 0.500000 Si\n0.976729 0.684539 0.500000 Si\n0.184539 0.476729 0.000000 Si\n0.674625 0.825375 0.750000 Si\n0.174625 0.674625 0.250000 Si\n0.023271 0.315461 0.500000 Si\n0.500000 0.500000 0.762068 Si\n0.174625 0.674625 0.750000 Si\n0.325375 0.174625 0.750000 Si\n0.325375 0.174625 0.250000 Si\n0.500000 0.500000 0.237932 Si\n0.523271 0.184539 0.000000 Si\n0.825375 0.325375 0.750000 Si\n0.000000 0.000000 0.262068 Si\n0.684539 0.023271 0.500000 Si\n0.825375 0.325375 0.250000 Si\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tb",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Tb",
"density": 6.7985979339143165,
"density_atomic": 0.06570793996820055,
"volume": 608.7544369730364,
"volume_molar": 9.165012269315435,
"formula_full": "Tb8 Mn12 Si20",
"formula_reduced": "Tb2Mn3Si5",
"formula_anonymous": "A2B3C5",
"energy": -279.06932533,
"energy_per_atom": -6.976733133250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.48932533,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9921265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.600000Z",
"spacegroup": 128
},
{
"id": "mp-677001",
"created_at": "2022-09-04T14:40:29.415278Z",
"structure_string": "Sr2 Al14 Tl10 Si10 O48\n1.0\n12.483420 0.000000 0.000000\n-0.067600 12.560090 0.000000\n-0.037401 -0.238867 12.562458\nSr Al Tl Si O\n2 14 10 10 48\ndirect\n0.825404 0.690223 0.350756 Sr\n0.281537 0.517238 0.457048 Sr\n0.184234 0.370866 0.006036 Al\n0.368223 0.168284 0.000009 Al\n0.808140 0.368294 0.010754 Al\n0.007832 0.818697 0.376028 Al\n0.809912 0.992959 0.374546 Al\n0.003689 0.177367 0.363854 Al\n0.183874 0.996504 0.616938 Al\n0.990280 0.800057 0.616735 Al\n0.814608 0.005272 0.633382 Al\n0.000822 0.179469 0.632911 Al\n0.364882 0.977217 0.821140 Al\n0.625850 0.984712 0.831032 Al\n0.998262 0.633267 0.832874 Al\n0.992598 0.373580 0.820615 Al\n0.252371 0.753426 0.260865 Tl\n0.014085 0.408913 0.544626 Tl\n0.684330 0.823773 0.596119 Tl\n0.273147 0.775546 0.624536 Tl\n0.888699 0.998504 0.147215 Tl\n0.134134 0.152570 0.122035 Tl\n0.123167 0.870468 0.862745 Tl\n0.860512 0.868205 0.855316 Tl\n0.141096 0.150069 0.856219 Tl\n0.872592 0.141122 0.878683 Tl\n0.374762 0.801585 0.011373 Si\n0.187685 0.623629 0.003698 Si\n0.622504 0.802672 0.012407 Si\n0.812097 0.626089 0.018572 Si\n0.630485 0.170521 0.007489 Si\n0.620568 0.993203 0.185990 Si\n0.996239 0.374116 0.192697 Si\n0.375142 0.990779 0.186670 Si\n0.003487 0.621493 0.184022 Si\n0.193274 0.006323 0.369409 Si\n0.290698 0.703177 0.032679 O\n0.707352 0.705387 0.032268 O\n0.504156 0.192127 0.997122 O\n0.773202 0.504879 0.009360 O\n0.702819 0.276333 0.020500 O\n0.628154 0.879386 0.118616 O\n0.105548 0.356619 0.123196 O\n0.361665 0.873145 0.123521 O\n0.106147 0.642412 0.107800 O\n0.889504 0.353999 0.124212 O\n0.653764 0.093799 0.112956 O\n0.882251 0.646180 0.134974 O\n0.338338 0.086185 0.111989 O\n0.497238 0.003273 0.230120 O\n0.001523 0.503152 0.236394 O\n0.002921 0.299272 0.296576 O\n0.703856 0.985193 0.283093 O\n0.296164 0.978199 0.289773 O\n0.014459 0.707232 0.282379 O\n0.121311 0.895122 0.353850 O\n0.879541 0.869306 0.342011 O\n0.129133 0.111533 0.329494 O\n0.899831 0.089195 0.326242 O\n0.236568 0.018779 0.489998 O\n0.972140 0.740806 0.487270 O\n0.002467 0.212962 0.498626 O\n0.762898 0.995558 0.503925 O\n0.110637 0.875024 0.605365 O\n0.879658 0.879897 0.646468 O\n0.117938 0.107636 0.669593 O\n0.886461 0.114398 0.680734 O\n0.005375 0.305327 0.696376 O\n0.708375 0.969945 0.719468 O\n0.281504 0.946694 0.708536 O\n0.006070 0.725334 0.731322 O\n0.991543 0.505061 0.788493 O\n0.496155 0.981164 0.791745 O\n0.655280 0.866929 0.906735 O\n0.109544 0.333603 0.891297 O\n0.337113 0.866578 0.908019 O\n0.122580 0.666800 0.901652 O\n0.890578 0.667547 0.923890 O\n0.879662 0.330003 0.893765 O\n0.319268 0.095688 0.885265 O\n0.673015 0.098523 0.903983 O\n0.497642 0.756906 0.004762 O\n0.227049 0.503445 0.998308 O\n0.278982 0.271575 0.021233 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr-Tl",
"density": 3.0734206841443297,
"density_atomic": 0.04264600264024252,
"volume": 1969.7039534658318,
"volume_molar": 14.12123150392825,
"formula_full": "Sr2 Al14 Tl10 Si10 O48",
"formula_reduced": "SrAl7Tl5Si5O24",
"formula_anonymous": "AB5C5D7E24",
"energy": -606.02850794,
"energy_per_atom": -7.21462509452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -573.05250794,
"band_gap": 0.3593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.635000Z",
"spacegroup": 1
},
{
"id": "mp-7986",
"created_at": "2022-09-04T14:40:29.423231Z",
"structure_string": "Ca1 Sn1 O3\n1.0\n4.066424 0.000000 0.000000\n0.000000 4.066424 0.000000\n0.000000 0.000000 4.066424\nCa Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"O"
],
"chemical_system": "Ca-O-Sn",
"density": 5.106609751710353,
"density_atomic": 0.0743587404329106,
"volume": 67.24159084581586,
"volume_molar": 8.098766499996612,
"formula_full": "Ca1 Sn1 O3",
"formula_reduced": "CaSnO3",
"formula_anonymous": "ABC3",
"energy": -33.281377719999995,
"energy_per_atom": -6.656275543999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.220377719999995,
"band_gap": 1.3904999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.127000Z",
"spacegroup": 221
},
{
"id": "mp-1178577",
"created_at": "2022-09-04T14:40:29.427456Z",
"structure_string": "Al4 Fe4 O12\n1.0\n2.481910 -4.298525 -0.000018\n2.481671 4.298388 0.000017\n-2.481762 -1.432711 9.051719\nAl Fe O\n4 4 12\ndirect\n0.075765 0.151543 0.227327 Al\n0.575765 0.151543 0.727327 Al\n0.424235 0.848457 0.272673 Al\n0.924235 0.848457 0.772673 Al\n0.321148 0.642336 0.963498 Fe\n0.678852 0.357664 0.036502 Fe\n0.821148 0.642336 0.463498 Fe\n0.178852 0.357664 0.536502 Fe\n0.362464 0.051757 0.131088 O\n0.862464 0.051757 0.631088 O\n0.420624 0.558210 0.368931 O\n0.920624 0.558210 0.868931 O\n0.810695 0.231348 0.368930 O\n0.310695 0.231348 0.868930 O\n0.689304 0.768652 0.131069 O\n0.189304 0.768652 0.631069 O\n0.079376 0.441790 0.131069 O\n0.579376 0.441790 0.631069 O\n0.137536 0.948243 0.368913 O\n0.637536 0.948243 0.868913 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.499455863270265,
"density_atomic": 0.10355975808303573,
"volume": 193.12520973604154,
"volume_molar": 5.815135986674823,
"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -158.92328678,
"energy_per_atom": -7.946164339000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.65528678,
"band_gap": 2.1792,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.218000Z",
"spacegroup": 148
},
{
"id": "mp-1047788",
"created_at": "2022-09-04T14:40:29.429398Z",
"structure_string": "Zn6 Cr6 As8 O32\n1.0\n5.259856 0.000000 0.000000\n0.000000 8.803336 0.000000\n0.000000 5.893466 14.944197\nZn Cr As O\n6 6 8 32\ndirect\n0.526141 0.274329 0.230956 Zn\n0.026141 0.725671 0.269044 Zn\n0.473859 0.725671 0.769044 Zn\n0.973859 0.274329 0.730956 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.508464 0.210482 0.621173 Cr\n0.491536 0.789518 0.378827 Cr\n0.008464 0.789518 0.878827 Cr\n0.991536 0.210482 0.121173 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.984688 0.036287 0.350506 As\n0.501588 0.415537 0.395848 As\n0.001588 0.584463 0.104152 As\n0.998412 0.415537 0.895848 As\n0.015312 0.963713 0.649494 As\n0.498412 0.584463 0.604152 As\n0.515312 0.036287 0.850506 As\n0.484688 0.963713 0.149494 As\n0.392417 0.814048 0.251780 O\n0.943358 0.757686 0.009906 O\n0.406285 0.396422 0.299882 O\n0.392445 0.153311 0.153948 O\n0.593715 0.603578 0.700118 O\n0.107583 0.814048 0.751780 O\n0.906285 0.603578 0.200118 O\n0.700313 0.498497 0.891544 O\n0.682994 0.083282 0.927190 O\n0.607583 0.185952 0.748220 O\n0.107555 0.153311 0.653948 O\n0.299687 0.501503 0.108456 O\n0.298753 0.563514 0.411288 O\n0.317006 0.916718 0.072810 O\n0.688985 0.968705 0.637050 O\n0.188985 0.031295 0.862950 O\n0.798753 0.436486 0.088712 O\n0.093715 0.396422 0.799882 O\n0.182994 0.916718 0.572810 O\n0.200313 0.501503 0.608456 O\n0.811015 0.968705 0.137050 O\n0.311015 0.031295 0.362950 O\n0.056642 0.242314 0.990094 O\n0.443358 0.242314 0.490094 O\n0.701247 0.436486 0.588712 O\n0.892417 0.185952 0.248220 O\n0.607555 0.846689 0.846052 O\n0.817006 0.083282 0.427190 O\n0.556642 0.757686 0.509906 O\n0.799687 0.498497 0.391544 O\n0.201247 0.563514 0.911288 O\n0.892445 0.846689 0.346052 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"As",
"O"
],
"chemical_system": "As-Cr-O-Zn",
"density": 4.357321586701938,
"density_atomic": 0.07514665040703815,
"volume": 691.9802774752784,
"volume_molar": 8.013851219423046,
"formula_full": "Zn6 Cr6 As8 O32",
"formula_reduced": "Zn3Cr3(AsO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -354.3404435,
"energy_per_atom": -6.814239298076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.3624435,
"band_gap": 0.9683000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9986182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.429000Z",
"spacegroup": 14
},
{
"id": "mp-1174218",
"created_at": "2022-09-04T14:40:29.432800Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.074548 0.000000 0.000000\n0.000000 5.046513 0.000000\n0.000000 2.149852 9.780677\nLi Mn Co O\n4 3 1 8\ndirect\n0.000000 0.251695 0.250336 Li\n0.500000 0.250898 0.752593 Li\n0.000000 0.748305 0.749664 Li\n0.500000 0.749102 0.247407 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.361653 0.882647 O\n0.500000 0.358308 0.383202 O\n0.000000 0.858814 0.385389 O\n0.500000 0.863419 0.889343 O\n0.000000 0.141186 0.614611 O\n0.500000 0.136581 0.110657 O\n0.000000 0.638347 0.117353 O\n0.500000 0.641692 0.616798 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152663681180681,
"density_atomic": 0.105433443690793,
"volume": 151.75450445234014,
"volume_molar": 5.7117936673502445,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.72808537,
"energy_per_atom": -7.108005335625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.59008537,
"band_gap": 0.266,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9926566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.982000Z",
"spacegroup": 10
},
{
"id": "mp-569428",
"created_at": "2022-09-04T14:40:28.051439Z",
"structure_string": "Pr8 Fe56 B4\n1.0\n8.783147 0.000000 0.000000\n0.000000 8.783147 0.000000\n0.000000 0.000000 12.171503\nPr Fe B\n8 56 4\ndirect\n0.231104 0.768896 0.500000 Pr\n0.857615 0.142385 0.000000 Pr\n0.642385 0.642385 0.500000 Pr\n0.142385 0.857615 0.000000 Pr\n0.357615 0.357615 0.500000 Pr\n0.731104 0.731104 0.000000 Pr\n0.268896 0.268896 0.000000 Pr\n0.768896 0.231104 0.500000 Pr\n0.181942 0.818058 0.745672 Fe\n0.139606 0.536957 0.676608 Fe\n0.401846 0.598154 0.293769 Fe\n0.463043 0.860394 0.676608 Fe\n0.963043 0.639606 0.176608 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.885698 Fe\n0.681942 0.681942 0.245672 Fe\n0.536957 0.139606 0.676608 Fe\n0.775369 0.432386 0.872371 Fe\n0.360394 0.036957 0.176608 Fe\n0.901846 0.901846 0.206231 Fe\n0.000000 0.000000 0.614302 Fe\n0.963043 0.639606 0.823392 Fe\n0.818058 0.181942 0.254328 Fe\n0.000000 0.000000 0.385698 Fe\n0.500000 0.500000 0.114302 Fe\n0.139606 0.536957 0.323392 Fe\n0.318058 0.318058 0.245672 Fe\n0.067614 0.275369 0.372371 Fe\n0.536957 0.139606 0.323392 Fe\n0.036957 0.360394 0.823392 Fe\n0.098154 0.098154 0.793769 Fe\n0.724631 0.932386 0.627629 Fe\n0.432386 0.775369 0.127629 Fe\n0.932386 0.724631 0.627629 Fe\n0.932386 0.724631 0.372371 Fe\n0.681942 0.681942 0.754328 Fe\n0.463043 0.860394 0.323392 Fe\n0.639606 0.963043 0.176608 Fe\n0.098154 0.098154 0.206231 Fe\n0.036957 0.360394 0.176608 Fe\n0.224631 0.567614 0.872371 Fe\n0.567614 0.224631 0.127629 Fe\n0.818058 0.181942 0.745672 Fe\n0.860394 0.463043 0.323392 Fe\n0.067614 0.275369 0.627629 Fe\n0.860394 0.463043 0.676608 Fe\n0.318058 0.318058 0.754328 Fe\n0.360394 0.036957 0.823392 Fe\n0.275369 0.067614 0.372371 Fe\n0.901846 0.901846 0.793769 Fe\n0.639606 0.963043 0.823392 Fe\n0.224631 0.567614 0.127629 Fe\n0.275369 0.067614 0.627629 Fe\n0.775369 0.432386 0.127629 Fe\n0.598154 0.401846 0.293769 Fe\n0.000000 0.500000 0.000000 Fe\n0.724631 0.932386 0.372371 Fe\n0.181942 0.818058 0.254328 Fe\n0.401846 0.598154 0.706231 Fe\n0.567614 0.224631 0.872371 Fe\n0.500000 0.000000 0.500000 Fe\n0.598154 0.401846 0.706231 Fe\n0.000000 0.500000 0.500000 Fe\n0.432386 0.775369 0.872371 Fe\n0.876677 0.876677 0.500000 B\n0.123323 0.123323 0.500000 B\n0.623323 0.376677 0.000000 B\n0.376677 0.623323 0.000000 B\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"B"
],
"chemical_system": "B-Fe-Pr",
"density": 7.600695465571456,
"density_atomic": 0.07242098033372893,
"volume": 938.9544257291705,
"volume_molar": 8.315464292597104,
"formula_full": "Pr8 Fe56 B4",
"formula_reduced": "Pr2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -542.14391169,
"energy_per_atom": -7.97270458367647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.14391169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 125.4638092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.667000Z",
"spacegroup": 136
}
]
}