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=-structure_string&page=10",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=8",
"results": [
{
"id": "mp-769650",
"created_at": "2022-09-04T14:46:18.709342Z",
"structure_string": "Zr8 Bi8 O28\n1.0\n5.717121 0.000000 0.000000\n0.000000 8.097402 0.000000\n0.000000 2.042290 13.827673\nZr Bi O\n8 8 28\ndirect\n0.261802 0.926248 0.316917 Zr\n0.764417 0.971906 0.114270 Zr\n0.765659 0.588578 0.676841 Zr\n0.263117 0.529128 0.882403 Zr\n0.763117 0.470872 0.117597 Zr\n0.265659 0.411422 0.323159 Zr\n0.264417 0.028094 0.885730 Zr\n0.761802 0.073752 0.683083 Zr\n0.296926 0.863684 0.559478 Bi\n0.768692 0.769158 0.913910 Bi\n0.238156 0.713355 0.130241 Bi\n0.731655 0.632605 0.401719 Bi\n0.231655 0.367395 0.598281 Bi\n0.738156 0.286645 0.869759 Bi\n0.268692 0.230842 0.086090 Bi\n0.796926 0.136316 0.440522 Bi\n0.545523 0.922717 0.413696 O\n0.441737 0.993914 0.178676 O\n0.681047 0.826068 0.691728 O\n0.364719 0.777410 0.885567 O\n0.055995 0.859472 0.437074 O\n0.055803 0.937561 0.019591 O\n0.979067 0.872831 0.224344 O\n0.089850 0.625622 0.616222 O\n0.933015 0.577408 0.823328 O\n0.659313 0.728461 0.084076 O\n0.385837 0.673371 0.305656 O\n0.575932 0.586050 0.548604 O\n0.553532 0.448516 0.979806 O\n0.480696 0.484464 0.773079 O\n0.980696 0.515536 0.226921 O\n0.053532 0.551484 0.020194 O\n0.075932 0.413950 0.451396 O\n0.885837 0.326629 0.694344 O\n0.159313 0.271539 0.915924 O\n0.433015 0.422592 0.176672 O\n0.589850 0.374378 0.383778 O\n0.479067 0.127169 0.775656 O\n0.555803 0.062439 0.980409 O\n0.555995 0.140528 0.562926 O\n0.864719 0.222590 0.114433 O\n0.181047 0.173932 0.308272 O\n0.941737 0.006086 0.821324 O\n0.045523 0.077283 0.586304 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"Bi",
"O"
],
"chemical_system": "Bi-O-Zr",
"density": 7.392028261055208,
"density_atomic": 0.0687354042574849,
"volume": 640.1359019461743,
"volume_molar": 8.76133751602141,
"formula_full": "Zr8 Bi8 O28",
"formula_reduced": "Zr2Bi2O7",
"formula_anonymous": "A2B2C7",
"energy": -360.06357526,
"energy_per_atom": -8.18326307409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.82757526,
"band_gap": 2.8722,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.728000Z",
"spacegroup": 4
},
{
"id": "mp-29642",
"created_at": "2022-09-04T14:41:11.058141Z",
"structure_string": "Zr8 Bi16\n1.0\n4.061196 0.000000 0.000000\n0.000000 10.412951 0.000000\n0.000000 0.000000 15.692119\nZr Bi\n8 16\ndirect\n0.500000 0.663019 0.993810 Zr\n0.500000 0.336981 0.006190 Zr\n0.000000 0.163019 0.506190 Zr\n0.000000 0.836981 0.493810 Zr\n0.000000 0.977127 0.751383 Zr\n0.000000 0.022873 0.248617 Zr\n0.500000 0.477127 0.748617 Zr\n0.500000 0.522873 0.251383 Zr\n0.000000 0.876874 0.942947 Bi\n0.000000 0.123126 0.057053 Bi\n0.500000 0.376874 0.557053 Bi\n0.500000 0.623126 0.442947 Bi\n0.000000 0.653697 0.650193 Bi\n0.000000 0.346303 0.349807 Bi\n0.500000 0.153697 0.849807 Bi\n0.500000 0.846303 0.150193 Bi\n0.500000 0.764982 0.799919 Bi\n0.500000 0.235018 0.200081 Bi\n0.000000 0.264982 0.700081 Bi\n0.000000 0.735018 0.299919 Bi\n0.500000 0.987077 0.605921 Bi\n0.500000 0.012923 0.394079 Bi\n0.000000 0.487077 0.894079 Bi\n0.000000 0.512923 0.105921 Bi\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zr",
"Bi"
],
"chemical_system": "Bi-Zr",
"density": 10.19307331196961,
"density_atomic": 0.036166116280116824,
"volume": 663.604568821081,
"volume_molar": 16.651333843415237,
"formula_full": "Zr8 Bi16",
"formula_reduced": "ZrBi2",
"formula_anonymous": "AB2",
"energy": -137.2201122,
"energy_per_atom": -5.717504675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.2201122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.346000Z",
"spacegroup": 58
},
{
"id": "mp-569326",
"created_at": "2022-09-04T14:42:19.864660Z",
"structure_string": "Zr8 Al6 C12\n1.0\n1.680651 -2.910973 0.000000\n1.680651 2.910973 0.000000\n0.000000 0.000000 33.154373\nZr Al C\n8 6 12\ndirect\n0.666667 0.333333 0.540247 Zr\n0.000000 0.000000 0.379217 Zr\n0.000000 0.000000 0.620783 Zr\n0.333333 0.666667 0.040247 Zr\n0.333333 0.666667 0.459753 Zr\n0.000000 0.000000 0.120783 Zr\n0.000000 0.000000 0.879217 Zr\n0.666667 0.333333 0.959753 Zr\n0.333333 0.666667 0.810801 Al\n0.666667 0.333333 0.189199 Al\n0.666667 0.333333 0.310801 Al\n0.333333 0.666667 0.689199 Al\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.916857 C\n0.666667 0.333333 0.668570 C\n0.666667 0.333333 0.083143 C\n0.333333 0.666667 0.331430 C\n0.666667 0.333333 0.250000 C\n0.666667 0.333333 0.416857 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.831430 C\n0.333333 0.666667 0.750000 C\n0.333333 0.666667 0.583143 C\n0.333333 0.666667 0.168570 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Zr",
"Al",
"C"
],
"chemical_system": "Al-C-Zr",
"density": 5.302034046440942,
"density_atomic": 0.08014691636879366,
"volume": 324.4042463263561,
"volume_molar": 7.5138770558424195,
"formula_full": "Zr8 Al6 C12",
"formula_reduced": "Zr4(AlC2)3",
"formula_anonymous": "A3B4C6",
"energy": -216.45191546,
"energy_per_atom": -8.325073671538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.45191546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0383477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.507000Z",
"spacegroup": 194
},
{
"id": "mp-1215344",
"created_at": "2022-09-04T14:47:20.336398Z",
"structure_string": "Zr8 Ag1 Pd3\n1.0\n3.327183 0.000000 0.000000\n0.000000 3.327183 0.000000\n0.000000 0.000000 22.324824\nZr Ag Pd\n8 1 3\ndirect\n0.500000 0.500000 0.084530 Zr\n0.000000 0.000000 0.329215 Zr\n0.500000 0.500000 0.578344 Zr\n0.000000 0.000000 0.825038 Zr\n0.000000 0.000000 0.174962 Zr\n0.500000 0.500000 0.421656 Zr\n0.000000 0.000000 0.670785 Zr\n0.500000 0.500000 0.915470 Zr\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.250574 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.749426 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ag",
"Pd"
],
"chemical_system": "Ag-Pd-Zr",
"density": 7.77340116244134,
"density_atomic": 0.04855565595657863,
"volume": 247.13907707746998,
"volume_molar": 12.402552578808448,
"formula_full": "Zr8 Ag1 Pd3",
"formula_reduced": "Zr8AgPd3",
"formula_anonymous": "AB3C8",
"energy": -91.4322834,
"energy_per_atom": -7.61935695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.4322834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.570000Z",
"spacegroup": 123
},
{
"id": "mp-1247548",
"created_at": "2022-09-04T14:45:21.991412Z",
"structure_string": "Zr7 Te8 N4\n1.0\n7.873223 0.252656 -0.326120\n9.410673 8.536562 -0.146518\n4.800451 -6.196760 7.092952\nZr Te N\n7 8 4\ndirect\n0.059700 0.043562 0.984979 Zr\n0.018302 0.585499 0.712779 Zr\n0.465862 0.799278 0.156519 Zr\n0.417345 0.522684 0.200950 Zr\n0.757689 0.513411 0.338512 Zr\n0.216275 0.246190 0.895547 Zr\n0.852293 0.323465 0.743619 Zr\n0.139164 0.788921 0.094327 Te\n0.655398 0.613821 0.651569 Te\n0.525738 0.128773 0.045305 Te\n0.865491 0.252386 0.444579 Te\n0.440121 0.181294 0.563422 Te\n0.006914 0.783210 0.592847 Te\n0.251881 0.462203 0.898769 Te\n0.581766 0.820686 0.404692 Te\n0.607597 0.312101 0.229447 N\n0.505653 0.845355 0.967403 N\n0.948999 0.236910 0.905506 N\n0.691310 0.536652 0.165429 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"Te",
"N"
],
"chemical_system": "N-Te-Zr",
"density": 5.874239158768884,
"density_atomic": 0.039182490619679454,
"volume": 484.910471476186,
"volume_molar": 15.369469027513459,
"formula_full": "Zr7 Te8 N4",
"formula_reduced": "Zr7(Te2N)4",
"formula_anonymous": "A4B7C8",
"energy": -139.59611898999998,
"energy_per_atom": -7.34716415736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.77611899,
"band_gap": 0.5178000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020885,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.841000Z",
"spacegroup": 1
},
{
"id": "mp-1246279",
"created_at": "2022-09-04T14:40:24.722504Z",
"structure_string": "Zr7 Se8 N4\n1.0\n7.766333 0.587958 -0.100577\n9.627333 8.447050 0.128746\n4.633612 -5.574722 6.355366\nZr Se N\n7 8 4\ndirect\n0.007599 0.076247 0.006877 Zr\n0.163315 0.501040 0.611032 Zr\n0.617042 0.771654 0.128299 Zr\n0.290416 0.601591 0.258704 Zr\n0.714773 0.552746 0.373906 Zr\n0.234524 0.242829 0.894171 Zr\n0.833362 0.327992 0.734271 Zr\n0.039256 0.747816 0.075029 Se\n0.621092 0.622861 0.689144 Se\n0.508547 0.165390 0.054759 Se\n0.943512 0.238762 0.404256 Se\n0.501182 0.127472 0.524081 Se\n0.014822 0.777951 0.627393 Se\n0.429865 0.346244 0.784777 Se\n0.524757 0.843752 0.468012 Se\n0.478638 0.375248 0.300240 N\n0.541411 0.822328 0.947438 N\n0.909211 0.265619 0.934078 N\n0.634175 0.588857 0.179732 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"Se",
"N"
],
"chemical_system": "N-Se-Zr",
"density": 5.558444067983278,
"density_atomic": 0.04795393227070681,
"volume": 396.2135970986129,
"volume_molar": 12.558179225019867,
"formula_full": "Zr7 Se8 N4",
"formula_reduced": "Zr7(Se2N)4",
"formula_anonymous": "A4B7C8",
"energy": -149.50055516,
"energy_per_atom": -7.868450271578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.28055516,
"band_gap": 0.536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002225,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.006000Z",
"spacegroup": 1
},
{
"id": "mp-561974",
"created_at": "2022-09-04T14:43:42.857762Z",
"structure_string": "Zr7 N4 O8\n1.0\n6.274436 0.000000 0.000000\n-1.010738 6.214777 0.000000\n-1.024998 -1.255637 6.159130\nZr N O\n7 4 8\ndirect\n0.400291 0.700069 0.870381 Zr\n0.995451 0.009113 0.013230 Zr\n0.134066 0.599816 0.317834 Zr\n0.311475 0.127111 0.592303 Zr\n0.704725 0.867165 0.382940 Zr\n0.857474 0.381876 0.703365 Zr\n0.615602 0.291671 0.143524 Zr\n0.580287 0.177998 0.435101 N\n0.670905 0.930850 0.062888 N\n0.073965 0.922974 0.324669 N\n0.938019 0.338060 0.070698 N\n0.817516 0.568578 0.432185 O\n0.574498 0.439132 0.824174 O\n0.172147 0.411412 0.573297 O\n0.909610 0.058022 0.681876 O\n0.424726 0.580867 0.182247 O\n0.426577 0.807584 0.580224 O\n0.322940 0.096615 0.923122 O\n0.069593 0.690820 0.886043 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.68738867251855,
"density_atomic": 0.07911047398301412,
"volume": 240.17047355928506,
"volume_molar": 7.612317885104594,
"formula_full": "Zr7 N4 O8",
"formula_reduced": "Zr7(NO2)4",
"formula_anonymous": "A4B7C8",
"energy": -190.12381004,
"energy_per_atom": -10.006516317894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.18381004,
"band_gap": 2.6451,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.501000Z",
"spacegroup": 1
},
{
"id": "mp-35527",
"created_at": "2022-09-04T14:40:03.571715Z",
"structure_string": "Zr7 N4 O8\n1.0\n6.231377 0.000000 0.000000\n-0.998296 6.209167 0.000000\n-1.111650 -1.374009 6.241456\nZr N O\n7 4 8\ndirect\n0.278874 0.126845 0.619286 Zr\n0.000000 0.000000 0.000000 Zr\n0.840799 0.385003 0.678237 Zr\n0.604538 0.324479 0.134377 Zr\n0.395462 0.675521 0.865623 Zr\n0.159201 0.614997 0.321763 Zr\n0.721126 0.873155 0.380714 Zr\n0.931136 0.075278 0.682718 N\n0.565575 0.406091 0.818272 N\n0.434425 0.593909 0.181728 N\n0.068864 0.924722 0.317282 N\n0.323226 0.082450 0.952371 O\n0.577655 0.169040 0.407061 O\n0.943980 0.328052 0.108206 O\n0.184202 0.428751 0.569521 O\n0.815798 0.571249 0.430479 O\n0.056020 0.671948 0.891794 O\n0.422345 0.830960 0.592939 O\n0.676774 0.917550 0.047629 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.656258408730806,
"density_atomic": 0.07867745804806235,
"volume": 241.49229615925455,
"volume_molar": 7.654213683824412,
"formula_full": "Zr7 N4 O8",
"formula_reduced": "Zr7(NO2)4",
"formula_anonymous": "A4B7C8",
"energy": -190.08101649,
"energy_per_atom": -10.004264025789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.14101649,
"band_gap": 2.6082,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.393000Z",
"spacegroup": 2
},
{
"id": "mp-1014226",
"created_at": "2022-09-04T14:47:39.231337Z",
"structure_string": "Zr6 Zn2 N2\n1.0\n1.680564 -5.779566 0.000000\n1.680564 5.779566 0.000000\n0.000000 0.000000 8.964026\nZr Zn N\n6 2 2\ndirect\n0.626082 0.373918 0.952388 Zr\n0.373918 0.626082 0.452388 Zr\n0.373918 0.626082 0.047612 Zr\n0.626082 0.373918 0.547612 Zr\n0.952951 0.047049 0.750000 Zr\n0.047049 0.952951 0.250000 Zr\n0.255723 0.744277 0.750000 Zn\n0.744277 0.255723 0.250000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"N"
],
"chemical_system": "N-Zn-Zr",
"density": 6.7340803686502655,
"density_atomic": 0.057427063988888645,
"volume": 174.13392406644476,
"volume_molar": 10.48659001819282,
"formula_full": "Zr6 Zn2 N2",
"formula_reduced": "Zr3ZnN",
"formula_anonymous": "ABC3",
"energy": -80.07242708,
"energy_per_atom": -8.007242708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.35042708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.723000Z",
"spacegroup": 63
},
{
"id": "mp-1207426",
"created_at": "2022-09-04T14:45:53.486308Z",
"structure_string": "Zr6 Zn23 Si1\n1.0\n0.000000 6.224434 6.224434\n6.224434 0.000000 6.224434\n6.224434 6.224434 0.000000\nZr Zn Si\n6 23 1\ndirect\n0.710202 0.289798 0.289798 Zr\n0.289798 0.710202 0.710202 Zr\n0.289798 0.710202 0.289798 Zr\n0.710202 0.289798 0.710202 Zr\n0.289798 0.289798 0.710202 Zr\n0.710202 0.710202 0.289798 Zr\n0.122956 0.122956 0.122956 Zn\n0.877044 0.877044 0.877044 Zn\n0.122956 0.122956 0.631133 Zn\n0.122956 0.631133 0.122956 Zn\n0.877044 0.877044 0.368867 Zn\n0.877044 0.368867 0.877044 Zn\n0.631133 0.122956 0.122956 Zn\n0.368867 0.877044 0.877044 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.335770 0.335770 0.335770 Zn\n0.664230 0.664230 0.664230 Zn\n0.335770 0.335770 0.992691 Zn\n0.335770 0.992691 0.335770 Zn\n0.664230 0.664230 0.007309 Zn\n0.664230 0.007309 0.664230 Zn\n0.992691 0.335770 0.335770 Zn\n0.007309 0.664230 0.664230 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Si"
],
"chemical_system": "Si-Zn-Zr",
"density": 7.16058819886535,
"density_atomic": 0.06220018266752805,
"volume": 482.3136960924339,
"volume_molar": 9.681869894481663,
"formula_full": "Zr6 Zn23 Si1",
"formula_reduced": "Zr6Zn23Si",
"formula_anonymous": "AB6C23",
"energy": -94.46101972,
"energy_per_atom": -3.1487006573333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.53201972,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.389000Z",
"spacegroup": 225
},
{
"id": "mp-1207432",
"created_at": "2022-09-04T14:46:28.041567Z",
"structure_string": "Zr6 Zn23 Ge1\n1.0\n0.000000 6.231233 6.231233\n6.231233 0.000000 6.231233\n6.231233 6.231233 0.000000\nZr Zn Ge\n6 23 1\ndirect\n0.713120 0.286880 0.286880 Zr\n0.286880 0.713120 0.713120 Zr\n0.286880 0.713120 0.286880 Zr\n0.713120 0.286880 0.713120 Zr\n0.286880 0.286880 0.713120 Zr\n0.713120 0.713120 0.286880 Zr\n0.123072 0.123072 0.123072 Zn\n0.876928 0.876928 0.876928 Zn\n0.123072 0.123072 0.630783 Zn\n0.123072 0.630783 0.123072 Zn\n0.876928 0.876928 0.369217 Zn\n0.876928 0.369217 0.876928 Zn\n0.630783 0.123072 0.123072 Zn\n0.369217 0.876928 0.876928 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.335856 0.335856 0.335856 Zn\n0.664144 0.664144 0.664144 Zn\n0.335856 0.335856 0.992433 Zn\n0.335856 0.992433 0.335856 Zn\n0.664144 0.664144 0.007567 Zn\n0.664144 0.007567 0.664144 Zn\n0.992433 0.335856 0.335856 Zn\n0.007567 0.664144 0.664144 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ge\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Ge"
],
"chemical_system": "Ge-Zn-Zr",
"density": 7.290068048218191,
"density_atomic": 0.06199680183853153,
"volume": 483.8959286663518,
"volume_molar": 9.713631318732297,
"formula_full": "Zr6 Zn23 Ge1",
"formula_reduced": "Zr6Zn23Ge",
"formula_anonymous": "AB6C23",
"energy": -93.55031985,
"energy_per_atom": -3.1183439949999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.55031985,
"band_gap": 0.2574999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.978000Z",
"spacegroup": 225
},
{
"id": "mp-1194230",
"created_at": "2022-09-04T14:43:18.899220Z",
"structure_string": "Zr6 Zn16 Cu7\n1.0\n0.000000 6.092609 6.092609\n6.092609 0.000000 6.092609\n6.092609 6.092609 0.000000\nZr Zn Cu\n6 16 7\ndirect\n0.695885 0.695885 0.304115 Zr\n0.304115 0.695885 0.304115 Zr\n0.695885 0.304115 0.304115 Zr\n0.304115 0.304115 0.695885 Zr\n0.695885 0.304115 0.695885 Zr\n0.304115 0.695885 0.695885 Zr\n0.880167 0.880167 0.359500 Zn\n0.880167 0.359500 0.880167 Zn\n0.359500 0.880167 0.880167 Zn\n0.880167 0.880167 0.880167 Zn\n0.119833 0.119833 0.640500 Zn\n0.119833 0.640500 0.119833 Zn\n0.640500 0.119833 0.119833 Zn\n0.119833 0.119833 0.119833 Zn\n0.667746 0.667746 0.996763 Zn\n0.667746 0.996763 0.667746 Zn\n0.996763 0.667746 0.667746 Zn\n0.667746 0.667746 0.667746 Zn\n0.332254 0.332254 0.003237 Zn\n0.332254 0.003237 0.332254 Zn\n0.003237 0.332254 0.332254 Zn\n0.332254 0.332254 0.332254 Zn\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Zn",
"Cu"
],
"chemical_system": "Cu-Zn-Zr",
"density": 7.484531696120888,
"density_atomic": 0.06411476860154879,
"volume": 452.3138838763502,
"volume_molar": 9.392751297950605,
"formula_full": "Zr6 Zn16 Cu7",
"formula_reduced": "Zr6Zn16Cu7",
"formula_anonymous": "A6B7C16",
"energy": -107.20732177,
"energy_per_atom": -3.696804198965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.20732177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2088871,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.564000Z",
"spacegroup": 225
}
]
}