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=formation_energy_per_atom&page=12137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12135",
"results": [
{
"id": "mp-560786",
"created_at": "2022-09-04T14:41:52.963495Z",
"structure_string": "Nd20 S38\n1.0\n8.964343 0.000000 0.000000\n0.000000 8.964343 0.000000\n0.000000 0.000000 16.238276\nNd S\n20 38\ndirect\n0.098340 0.209243 0.127693 Nd\n0.500000 0.000000 0.635483 Nd\n0.895473 0.805372 0.647204 Nd\n0.194628 0.895473 0.352796 Nd\n0.401660 0.290757 0.372307 Nd\n0.901660 0.790757 0.127693 Nd\n0.805372 0.104527 0.352796 Nd\n0.290757 0.598340 0.627693 Nd\n0.694628 0.395473 0.147204 Nd\n0.500000 0.000000 0.135483 Nd\n0.104527 0.194628 0.647204 Nd\n0.709243 0.401660 0.627693 Nd\n0.790757 0.098340 0.872307 Nd\n0.604527 0.694628 0.852796 Nd\n0.209243 0.901660 0.872307 Nd\n0.598340 0.709243 0.372307 Nd\n0.000000 0.500000 0.364517 Nd\n0.395473 0.305372 0.852796 Nd\n0.305372 0.604527 0.147204 Nd\n0.000000 0.500000 0.864517 Nd\n0.898265 0.803115 0.311930 S\n0.000000 0.500000 0.184203 S\n0.172880 0.361113 0.499997 S\n0.299182 0.598163 0.323740 S\n0.700818 0.401837 0.323740 S\n0.280175 0.054090 0.500939 S\n0.000000 0.500000 0.684203 S\n0.780175 0.554090 0.999061 S\n0.219825 0.445910 0.999061 S\n0.945910 0.280175 0.499061 S\n0.361113 0.827120 0.500003 S\n0.500000 0.000000 0.815797 S\n0.719825 0.945910 0.500939 S\n0.799182 0.098163 0.176260 S\n0.445910 0.780175 0.000939 S\n0.138887 0.672880 0.999997 S\n0.327120 0.138887 0.000003 S\n0.101735 0.196885 0.311930 S\n0.554090 0.219825 0.000939 S\n0.500000 0.500000 0.500000 S\n0.303115 0.601735 0.811930 S\n0.401837 0.299182 0.676260 S\n0.827120 0.638887 0.499997 S\n0.098163 0.200818 0.823740 S\n0.901837 0.799182 0.823740 S\n0.054090 0.719825 0.499061 S\n0.601735 0.696885 0.188070 S\n0.598163 0.700818 0.676260 S\n0.500000 0.000000 0.315797 S\n0.861113 0.327120 0.999997 S\n0.398265 0.303115 0.188070 S\n0.638887 0.172880 0.500003 S\n0.696885 0.398265 0.811930 S\n0.000000 0.000000 0.000000 S\n0.672880 0.861113 0.000003 S\n0.803115 0.101735 0.688070 S\n0.200818 0.901837 0.176260 S\n0.196885 0.898265 0.688070 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Nd",
"S"
],
"chemical_system": "Nd-S",
"density": 5.221635789374472,
"density_atomic": 0.04444788944662119,
"volume": 1304.8988539636725,
"volume_molar": 13.548766510572277,
"formula_full": "Nd20 S38",
"formula_reduced": "Nd10S19",
"formula_anonymous": "A10B19",
"energy": -375.97279831,
"energy_per_atom": -6.482289626034483,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.85879831,
"band_gap": 0.4138000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2783579,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.133000Z",
"spacegroup": 86
},
{
"id": "mp-1048535",
"created_at": "2022-09-04T14:41:52.965613Z",
"structure_string": "Ca4 Cr4 P8 O28\n1.0\n9.037215 0.000000 0.000000\n0.000000 7.457257 0.000000\n0.000000 4.247833 8.274495\nCa Cr P O\n4 4 8 28\ndirect\n0.954048 0.276586 0.862564 Ca\n0.454048 0.723414 0.637436 Ca\n0.545952 0.276586 0.362564 Ca\n0.045952 0.723414 0.137436 Ca\n0.076545 0.776168 0.604567 Cr\n0.923455 0.223832 0.395433 Cr\n0.576545 0.223832 0.895433 Cr\n0.423455 0.776168 0.104567 Cr\n0.721131 0.938842 0.240072 P\n0.239660 0.482673 0.963294 P\n0.778869 0.938842 0.740072 P\n0.260340 0.482673 0.463294 P\n0.221131 0.061158 0.259928 P\n0.739660 0.517327 0.536706 P\n0.760340 0.517327 0.036706 P\n0.278869 0.061158 0.759928 P\n0.178481 0.268388 0.101170 O\n0.634588 0.915880 0.666305 O\n0.865412 0.915880 0.166305 O\n0.383166 0.453900 0.891271 O\n0.821519 0.731612 0.898830 O\n0.086343 0.030633 0.373404 O\n0.616834 0.546100 0.108729 O\n0.105432 0.542112 0.847486 O\n0.243479 0.619453 0.546255 O\n0.913657 0.969367 0.626596 O\n0.413657 0.030633 0.873404 O\n0.777386 0.096710 0.801043 O\n0.277386 0.903290 0.698957 O\n0.321519 0.268388 0.601170 O\n0.586343 0.969367 0.126596 O\n0.134588 0.084120 0.833695 O\n0.222614 0.903290 0.198957 O\n0.894568 0.457888 0.152514 O\n0.256521 0.619453 0.046255 O\n0.743479 0.380547 0.953745 O\n0.883166 0.546100 0.608729 O\n0.394568 0.542112 0.347486 O\n0.605432 0.457888 0.652514 O\n0.365412 0.084120 0.333695 O\n0.722614 0.096710 0.301043 O\n0.116834 0.453900 0.391271 O\n0.756521 0.380547 0.453745 O\n0.678481 0.731612 0.398830 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Cr",
"P",
"O"
],
"chemical_system": "Ca-Cr-O-P",
"density": 3.168574695555984,
"density_atomic": 0.07890371540093978,
"volume": 557.6416747477514,
"volume_molar": 7.632265134029764,
"formula_full": "Ca4 Cr4 P8 O28",
"formula_reduced": "CaCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -353.42913261,
"energy_per_atom": -8.032480286590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -326.19713261,
"band_gap": 2.5122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0010732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.768000Z",
"spacegroup": 14
},
{
"id": "mp-977119",
"created_at": "2022-09-04T14:41:52.968054Z",
"structure_string": "Li6 Be2\n1.0\n2.753138 -4.768576 0.000000\n2.753138 4.768576 0.000000\n0.000000 0.000000 4.528147\nLi Be\n6 2\ndirect\n0.173901 0.347802 0.250000 Li\n0.652198 0.826099 0.250000 Li\n0.173901 0.826099 0.250000 Li\n0.826099 0.652198 0.750000 Li\n0.347802 0.173901 0.750000 Li\n0.826099 0.173901 0.750000 Li\n0.333333 0.666667 0.750000 Be\n0.666667 0.333333 0.250000 Be\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Be"
],
"chemical_system": "Be-Li",
"density": 0.8333752190716958,
"density_atomic": 0.06728570151681924,
"volume": 118.89598859276602,
"volume_molar": 8.950104738812392,
"formula_full": "Li6 Be2",
"formula_reduced": "Li3Be",
"formula_anonymous": "AB3",
"energy": -16.97085873,
"energy_per_atom": -2.12135734125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.97085873,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.469000Z",
"spacegroup": 194
},
{
"id": "mp-1212773",
"created_at": "2022-09-04T14:41:52.969132Z",
"structure_string": "Fe1 C6 O6\n1.0\n-2.598458 -4.500662 0.066119\n3.573988 -5.063885 0.033060\n-1.342312 -2.324952 10.887341\nFe C O\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.743393 0.000000 0.511848 C\n0.256607 0.000000 0.488152 C\n0.635456 0.488059 0.999979 C\n0.364544 0.511941 0.000021 C\n0.123515 0.511941 0.999979 C\n0.876485 0.488059 0.000021 C\n0.639341 0.208873 0.511523 O\n0.360659 0.791127 0.488477 O\n0.631865 0.000000 0.000901 O\n0.151786 0.208873 0.488477 O\n0.368135 0.000000 0.999099 O\n0.848214 0.791127 0.511523 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-O",
"density": 1.1714558788746732,
"density_atomic": 0.040959555539905906,
"volume": 317.3862564825542,
"volume_molar": 14.702651629441569,
"formula_full": "Fe1 C6 O6",
"formula_reduced": "Fe(CO)6",
"formula_anonymous": "AB6C6",
"energy": -95.93679427,
"energy_per_atom": -7.379753405384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.71479427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9983645,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.409000Z",
"spacegroup": 12
},
{
"id": "mp-1262955",
"created_at": "2022-09-04T14:41:52.973236Z",
"structure_string": "V4 Zn6 Si8 O28\n1.0\n3.881743 8.248420 0.000000\n-3.881743 8.248420 0.000000\n0.000000 5.243257 8.350510\nV Zn Si O\n4 6 8 28\ndirect\n0.800652 0.199348 0.750000 V\n0.199348 0.800652 0.250000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.064274 0.281245 0.095369 Zn\n0.718755 0.935726 0.404631 Zn\n0.281245 0.064274 0.595369 Zn\n0.394650 0.605350 0.750000 Zn\n0.935726 0.718755 0.904631 Zn\n0.605350 0.394650 0.250000 Zn\n0.527016 0.107696 0.709387 Si\n0.107696 0.527016 0.209387 Si\n0.523713 0.233835 0.100705 Si\n0.233835 0.523713 0.600705 Si\n0.892304 0.472984 0.790613 Si\n0.476287 0.766165 0.899295 Si\n0.766165 0.476287 0.399295 Si\n0.472984 0.892304 0.290613 Si\n0.842286 0.292777 0.334059 O\n0.954994 0.879832 0.417911 O\n0.460722 0.644254 0.087044 O\n0.879832 0.954994 0.917911 O\n0.257232 0.936610 0.324529 O\n0.052867 0.506698 0.626059 O\n0.644254 0.460722 0.587044 O\n0.063390 0.742768 0.175471 O\n0.947133 0.493302 0.373941 O\n0.641192 0.668158 0.267131 O\n0.045006 0.120168 0.582089 O\n0.742768 0.063390 0.675471 O\n0.493302 0.947133 0.873941 O\n0.292777 0.842286 0.834059 O\n0.668158 0.641192 0.767131 O\n0.936610 0.257232 0.824529 O\n0.900981 0.507429 0.934346 O\n0.358808 0.331842 0.732869 O\n0.492571 0.099019 0.565654 O\n0.331842 0.358808 0.232869 O\n0.506698 0.052867 0.126059 O\n0.120168 0.045006 0.082089 O\n0.507429 0.900981 0.434346 O\n0.539278 0.355746 0.912956 O\n0.099019 0.492571 0.065654 O\n0.355746 0.539278 0.412956 O\n0.707223 0.157715 0.165941 O\n0.157714 0.707223 0.665941 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"V",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-V-Zn",
"density": 3.940320722394139,
"density_atomic": 0.08602353603599462,
"volume": 534.7373767657299,
"volume_molar": 7.000573375035607,
"formula_full": "V4 Zn6 Si8 O28",
"formula_reduced": "V2Zn3(Si2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -347.6356132,
"energy_per_atom": -7.5572959391304355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.5996132,
"band_gap": 1.793,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992262,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.763000Z",
"spacegroup": 15
},
{
"id": "mp-20971",
"created_at": "2022-09-04T14:41:53.743852Z",
"structure_string": "Sn1 Pt3\n1.0\n4.065812 0.000000 0.000000\n0.000000 4.065812 0.000000\n0.000000 0.000000 4.065812\nSn Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn",
"density": 17.392276612742958,
"density_atomic": 0.059513858949766935,
"volume": 67.21123567833547,
"volume_molar": 10.118888047711758,
"formula_full": "Sn1 Pt3",
"formula_reduced": "SnPt3",
"formula_anonymous": "AB3",
"energy": -23.73028416,
"energy_per_atom": -5.93257104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.73028416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.71e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.272000Z",
"spacegroup": 221
},
{
"id": "mp-754733",
"created_at": "2022-09-04T14:41:52.493460Z",
"structure_string": "Li4 Ti2 Cr3 Co3 O16\n1.0\n5.749030 -0.015638 0.033792\n-2.888040 5.007335 -0.000941\n0.054127 0.029489 9.407728\nLi Ti Cr Co O\n4 2 3 3 16\ndirect\n0.332864 0.666838 0.889000 Li\n0.992383 0.993624 0.993962 Li\n0.997452 0.998326 0.497081 Li\n0.664890 0.333690 0.394415 Li\n0.338878 0.668663 0.500250 Ti\n0.670846 0.335642 0.995295 Ti\n0.172611 0.825385 0.218568 Cr\n0.172572 0.347640 0.217040 Cr\n0.349500 0.174414 0.720394 Cr\n0.657649 0.829682 0.213473 Co\n0.826586 0.657368 0.714284 Co\n0.826513 0.169326 0.714036 Co\n0.167537 0.834328 0.599056 O\n0.034761 0.517137 0.341201 O\n0.336341 0.669298 0.103694 O\n0.996895 0.999061 0.303951 O\n0.995838 0.998006 0.801374 O\n0.167100 0.331981 0.598770 O\n0.482681 0.961543 0.338513 O\n0.482845 0.522971 0.337436 O\n0.330768 0.165308 0.097204 O\n0.666971 0.833358 0.601640 O\n0.519775 0.481963 0.840070 O\n0.519878 0.037236 0.840219 O\n0.671259 0.336156 0.607087 O\n0.833160 0.665665 0.099408 O\n0.956475 0.477995 0.832115 O\n0.834973 0.167694 0.098305 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O-Ti",
"density": 4.374340277279762,
"density_atomic": 0.1035554624633546,
"volume": 270.38650916081247,
"volume_molar": 5.815377206326579,
"formula_full": "Li4 Ti2 Cr3 Co3 O16",
"formula_reduced": "Li4Ti2Cr3Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.73910169,
"energy_per_atom": -7.7049679175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.83610169,
"band_gap": 0.4104999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.999973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.201000Z",
"spacegroup": 8
},
{
"id": "mp-600237",
"created_at": "2022-09-04T14:41:52.516272Z",
"structure_string": "Ag8 C16 O16\n1.0\n3.604441 10.166326 0.000000\n-3.604441 10.166326 0.000000\n0.000000 1.794824 7.421636\nAg C O\n8 16 16\ndirect\n0.077444 0.095675 0.056090 Ag\n0.921212 0.910583 0.441243 Ag\n0.904325 0.922556 0.943910 Ag\n0.089417 0.078788 0.558757 Ag\n0.533978 0.154382 0.188408 Ag\n0.149137 0.539382 0.689935 Ag\n0.845618 0.466022 0.811592 Ag\n0.460618 0.850863 0.310065 Ag\n0.388669 0.019109 0.771669 C\n0.458681 0.445686 0.836025 C\n0.607468 0.991169 0.730256 C\n0.445103 0.459757 0.335444 C\n0.008831 0.392532 0.269744 C\n0.504398 0.005158 0.612359 C\n0.633206 0.355565 0.229343 C\n0.354781 0.633311 0.729029 C\n0.980891 0.611331 0.228331 C\n0.644435 0.366794 0.770657 C\n0.000056 0.508447 0.113889 C\n0.540243 0.554897 0.664556 C\n0.554314 0.541319 0.163975 C\n0.491553 0.999944 0.886111 C\n0.994842 0.495602 0.387641 C\n0.366689 0.645219 0.270971 C\n0.253442 0.040675 0.792695 O\n0.827409 0.203550 0.800734 O\n0.998963 0.513463 0.947606 O\n0.512095 0.002631 0.446377 O\n0.400530 0.384938 0.934252 O\n0.175112 0.795469 0.704063 O\n0.486537 0.001037 0.052394 O\n0.796450 0.172591 0.199266 O\n0.997369 0.487905 0.553623 O\n0.959325 0.746558 0.207305 O\n0.600783 0.614421 0.564129 O\n0.034061 0.258401 0.295091 O\n0.204531 0.824888 0.295937 O\n0.385579 0.399217 0.435871 O\n0.741599 0.965939 0.704909 O\n0.615062 0.599470 0.065748 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 4.002724513097296,
"density_atomic": 0.07354080718862513,
"volume": 543.9157051595018,
"volume_molar": 8.188842345112947,
"formula_full": "Ag8 C16 O16",
"formula_reduced": "Ag(CO)2",
"formula_anonymous": "AB2C2",
"energy": -274.57772095,
"energy_per_atom": -6.864443023750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.58572095,
"band_gap": 0.7095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046768,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.183000Z",
"spacegroup": 5
},
{
"id": "mp-1173540",
"created_at": "2022-09-04T14:41:52.518918Z",
"structure_string": "Sm31 Cu3 Se48\n1.0\n7.649707 0.000000 0.000000\n-2.457728 7.248518 0.000000\n-0.071305 -0.091658 37.345896\nSm Cu Se\n31 3 48\ndirect\n0.820756 0.194653 0.978462 Sm\n0.428196 0.056349 0.894585 Sm\n0.323058 0.690619 0.812077 Sm\n0.442119 0.575618 0.938740 Sm\n0.928865 0.557519 0.728148 Sm\n0.823390 0.191496 0.646241 Sm\n0.999646 0.250301 0.874816 Sm\n0.940350 0.074643 0.771941 Sm\n0.808506 0.677313 0.855834 Sm\n0.425982 0.053417 0.563564 Sm\n0.307674 0.686925 0.477080 Sm\n0.499747 0.749843 0.708618 Sm\n0.440056 0.574124 0.605468 Sm\n0.308427 0.177017 0.689431 Sm\n0.815639 0.198090 0.315036 Sm\n0.993305 0.247780 0.543560 Sm\n0.940476 0.058370 0.435221 Sm\n0.810785 0.684226 0.522017 Sm\n0.438562 0.055725 0.226684 Sm\n0.497822 0.747961 0.376428 Sm\n0.431716 0.554154 0.269904 Sm\n0.314615 0.190134 0.354130 Sm\n0.515084 0.258958 0.456285 Sm\n0.949926 0.568166 0.063374 Sm\n0.007683 0.263426 0.205448 Sm\n0.941440 0.064164 0.103752 Sm\n0.809468 0.690658 0.184986 Sm\n0.996293 0.740313 0.293887 Sm\n0.497298 0.748627 0.042132 Sm\n0.299728 0.172964 0.019750 Sm\n0.498950 0.248608 0.125619 Sm\n0.999040 0.746897 0.961238 Cu\n0.499676 0.250535 0.794964 Cu\n0.002662 0.749111 0.627591 Cu\n0.769393 0.891576 0.917629 Se\n0.268207 0.391108 0.751113 Se\n0.425209 0.413696 0.852088 Se\n0.128289 0.985486 0.834754 Se\n0.446643 0.935546 0.975468 Se\n0.187416 0.197852 0.939945 Se\n0.769033 0.891298 0.585075 Se\n0.168883 0.672062 0.895227 Se\n0.925398 0.913527 0.685825 Se\n0.628277 0.485803 0.668430 Se\n0.945714 0.437625 0.809074 Se\n0.688675 0.697384 0.773741 Se\n0.256017 0.394789 0.417549 Se\n0.639247 0.021767 0.831616 Se\n0.736055 0.380332 0.914976 Se\n0.668328 0.172235 0.728847 Se\n0.422147 0.428873 0.524080 Se\n0.141555 0.997632 0.500515 Se\n0.446352 0.937063 0.642817 Se\n0.187968 0.197136 0.608228 Se\n0.748079 0.888895 0.250406 Se\n0.139763 0.522960 0.665245 Se\n0.160744 0.674533 0.563257 Se\n0.930177 0.936241 0.357202 Se\n0.236503 0.880371 0.748645 Se\n0.749981 0.390739 0.250013 Se\n0.641156 0.500260 0.332222 Se\n0.928006 0.420347 0.478043 Se\n0.674070 0.678075 0.442746 Se\n0.248573 0.390055 0.080765 Se\n0.639705 0.997826 0.501140 Se\n0.733670 0.379258 0.582726 Se\n0.427526 0.422487 0.191999 Se\n0.676357 0.172843 0.390931 Se\n0.145712 0.005324 0.166964 Se\n0.429664 0.926554 0.309113 Se\n0.175137 0.169403 0.273433 Se\n0.156883 0.498939 0.333291 Se\n0.167373 0.678288 0.227751 Se\n0.252320 0.907836 0.416756 Se\n0.920133 0.912393 0.018794 Se\n0.625784 0.485976 0.001667 Se\n0.922416 0.426878 0.140357 Se\n0.686083 0.680394 0.105991 Se\n0.657682 0.001869 0.166298 Se\n0.681203 0.176434 0.058767 Se\n0.138167 0.526973 0.997277 Se\n0.251389 0.906358 0.082530 Se\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Sm",
"density": 6.929793960321645,
"density_atomic": 0.03959833688770748,
"volume": 2070.7940394702605,
"volume_molar": 15.208064866657201,
"formula_full": "Sm31 Cu3 Se48",
"formula_reduced": "Sm31(CuSe16)3",
"formula_anonymous": "A3B31C48",
"energy": -489.9693581199999,
"energy_per_atom": -5.975236074634146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.31335812,
"band_gap": 0.7063000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0343556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.399000Z",
"spacegroup": 1
},
{
"id": "mp-862952",
"created_at": "2022-09-04T14:41:52.520779Z",
"structure_string": "Pm1 Ni2 Sn1\n1.0\n0.000000 3.288478 3.288478\n3.288478 0.000000 3.288478\n3.288478 3.288478 0.000000\nPm Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Pm\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Ni",
"Sn"
],
"chemical_system": "Ni-Pm-Sn",
"density": 8.897532470898446,
"density_atomic": 0.05623998204649098,
"volume": 71.12377803914279,
"volume_molar": 10.707935068367867,
"formula_full": "Pm1 Ni2 Sn1",
"formula_reduced": "PmNi2Sn",
"formula_anonymous": "ABC2",
"energy": -21.89797632,
"energy_per_atom": -5.47449408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.89797632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.565000Z",
"spacegroup": 225
},
{
"id": "mp-1196655",
"created_at": "2022-09-04T14:41:52.523476Z",
"structure_string": "U4 Bi16 As8 O64\n1.0\n5.694530 0.000000 0.000000\n0.000000 12.654470 0.000000\n0.000000 0.000000 21.690858\nU Bi As O\n4 16 8 64\ndirect\n0.749424 0.528002 0.750000 U\n0.250576 0.471998 0.250000 U\n0.749424 0.971998 0.250000 U\n0.250576 0.028002 0.750000 U\n0.643438 0.391388 0.522985 Bi\n0.356562 0.608612 0.022985 Bi\n0.643438 0.108612 0.477015 Bi\n0.356562 0.891388 0.977015 Bi\n0.356562 0.608612 0.477015 Bi\n0.643438 0.391388 0.977015 Bi\n0.356562 0.891388 0.522985 Bi\n0.643438 0.108612 0.022985 Bi\n0.116685 0.232395 0.588944 Bi\n0.883315 0.767605 0.088944 Bi\n0.116685 0.267605 0.411056 Bi\n0.883315 0.732395 0.911056 Bi\n0.883315 0.767605 0.411056 Bi\n0.116685 0.232395 0.911056 Bi\n0.883315 0.732395 0.588944 Bi\n0.116685 0.267605 0.088944 Bi\n0.271803 0.511742 0.633168 As\n0.728197 0.488258 0.133168 As\n0.271803 0.988258 0.366832 As\n0.728197 0.011742 0.866832 As\n0.728197 0.488258 0.366832 As\n0.271803 0.511742 0.866832 As\n0.728197 0.011742 0.633168 As\n0.271803 0.988258 0.133168 As\n0.840405 0.666074 0.750000 O\n0.159595 0.333926 0.250000 O\n0.840405 0.833926 0.250000 O\n0.159595 0.166074 0.750000 O\n0.633147 0.395209 0.750000 O\n0.366853 0.604791 0.250000 O\n0.633147 0.104791 0.250000 O\n0.366853 0.895209 0.750000 O\n0.338652 0.057660 0.533768 O\n0.661348 0.942340 0.033768 O\n0.338652 0.442340 0.466232 O\n0.661348 0.557660 0.966232 O\n0.661348 0.942340 0.466232 O\n0.338652 0.057660 0.966232 O\n0.661348 0.557660 0.533768 O\n0.338652 0.442340 0.033768 O\n0.448286 0.250000 0.500000 O\n0.551714 0.750000 0.000000 O\n0.551714 0.750000 0.500000 O\n0.448286 0.250000 0.000000 O\n0.959289 0.250000 0.500000 O\n0.040711 0.750000 0.000000 O\n0.040711 0.750000 0.500000 O\n0.959289 0.250000 0.000000 O\n0.351073 0.392712 0.597939 O\n0.648927 0.607288 0.097939 O\n0.351073 0.107288 0.402061 O\n0.648927 0.892712 0.902061 O\n0.648927 0.607288 0.402061 O\n0.351073 0.392712 0.902061 O\n0.648927 0.892712 0.597939 O\n0.351073 0.107288 0.097939 O\n0.499517 0.572287 0.830309 O\n0.500483 0.427713 0.330309 O\n0.499517 0.927713 0.169691 O\n0.500483 0.072287 0.669691 O\n0.500483 0.427713 0.169691 O\n0.499517 0.572287 0.669691 O\n0.500483 0.072287 0.830309 O\n0.499517 0.927713 0.330309 O\n0.173684 0.595323 0.572938 O\n0.826316 0.404677 0.072938 O\n0.173684 0.904677 0.427062 O\n0.826316 0.095323 0.927062 O\n0.826316 0.404677 0.427062 O\n0.173684 0.595323 0.927062 O\n0.826316 0.095323 0.572938 O\n0.173684 0.904677 0.072938 O\n0.037866 0.492306 0.679712 O\n0.962134 0.507694 0.179712 O\n0.037866 0.007694 0.320288 O\n0.962134 0.992306 0.820288 O\n0.962134 0.507694 0.320288 O\n0.037866 0.492306 0.820288 O\n0.962134 0.992306 0.679712 O\n0.037866 0.007694 0.179712 O\n0.831374 0.345863 0.600869 O\n0.168626 0.654137 0.100869 O\n0.831374 0.154137 0.399131 O\n0.168626 0.845863 0.899131 O\n0.168626 0.654137 0.399131 O\n0.831374 0.345863 0.899131 O\n0.168626 0.845863 0.600869 O\n0.831374 0.154137 0.100869 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"U",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-O-U",
"density": 6.288236560272109,
"density_atomic": 0.05885850817509722,
"volume": 1563.070537335243,
"volume_molar": 10.231555210480076,
"formula_full": "U4 Bi16 As8 O64",
"formula_reduced": "UBi4(AsO8)2",
"formula_anonymous": "AB2C4D16",
"energy": -630.08431171,
"energy_per_atom": -6.848742518586956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.11631171,
"band_gap": 0.6071,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0395336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.233000Z",
"spacegroup": 57
},
{
"id": "mp-27823",
"created_at": "2022-09-04T14:41:52.536097Z",
"structure_string": "Sm2 Cl2 O2\n1.0\n4.013563 0.000000 0.000000\n0.000000 4.013563 0.000000\n0.000000 0.000000 6.794849\nSm Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.828997 Sm\n0.500000 0.000000 0.171003 Sm\n0.500000 0.000000 0.627750 Cl\n0.000000 0.500000 0.372250 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Cl",
"O"
],
"chemical_system": "Cl-O-Sm",
"density": 6.123320079185286,
"density_atomic": 0.054816496084677924,
"volume": 109.45610224213318,
"volume_molar": 10.986000912384629,
"formula_full": "Sm2 Cl2 O2",
"formula_reduced": "SmClO",
"formula_anonymous": "ABC",
"energy": -43.967502550000006,
"energy_per_atom": -7.327917091666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.36550255,
"band_gap": 4.876199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.016000Z",
"spacegroup": 129
}
]
}