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_theoretical&page=1758",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=1756",
"results": [
{
"id": "mp-1232370",
"created_at": "2022-09-04T14:44:04.751384Z",
"structure_string": "Y3 P3 O12\n1.0\n3.480206 -6.027893 0.000000\n3.480206 6.027893 0.000000\n0.000000 0.000000 6.292440\nY P O\n3 3 12\ndirect\n0.000000 0.500000 0.166667 Y\n0.500000 0.500000 0.833333 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.666667 P\n0.500000 0.500000 0.333333 P\n0.500000 0.000000 0.000000 P\n0.140833 0.445229 0.819181 O\n0.554771 0.695605 0.485848 O\n0.304395 0.859167 0.152514 O\n0.859167 0.554771 0.819181 O\n0.445229 0.304395 0.485848 O\n0.695605 0.140833 0.152514 O\n0.445229 0.140833 0.847486 O\n0.695605 0.554771 0.180819 O\n0.859167 0.304395 0.514152 O\n0.554771 0.859167 0.847486 O\n0.304395 0.445229 0.180819 O\n0.140833 0.695605 0.514152 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"P",
"O"
],
"chemical_system": "O-P-Y",
"density": 3.4695943151731594,
"density_atomic": 0.06817936315008698,
"volume": 264.0095062251551,
"volume_molar": 8.832791158144335,
"formula_full": "Y3 P3 O12",
"formula_reduced": "YPO4",
"formula_anonymous": "ABC4",
"energy": -157.21698326,
"energy_per_atom": -8.734276847777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.97298326,
"band_gap": 5.3669,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.171000Z",
"spacegroup": 180
},
{
"id": "mp-1233201",
"created_at": "2022-09-04T14:44:00.299796Z",
"structure_string": "Mg1 Mn4 Ag4 O16\n1.0\n5.602022 -0.215958 0.208599\n-0.528285 7.473897 -0.473761\n0.296376 -0.562469 8.954788\nMg Mn Ag O\n1 4 4 16\ndirect\n0.728386 0.817175 0.236160 Mg\n0.751879 0.175097 0.317766 Mn\n0.276686 0.636381 0.186400 Mn\n0.724110 0.356592 0.815902 Mn\n0.233391 0.848090 0.677297 Mn\n0.261440 0.139320 0.066500 Ag\n0.727638 0.610738 0.505306 Ag\n0.241451 0.309930 0.536980 Ag\n0.714654 0.879467 0.906388 Ag\n0.876348 0.060271 0.154746 O\n0.483002 0.230956 0.289582 O\n0.226182 0.997222 0.564037 O\n0.249886 0.451006 0.071471 O\n0.746023 0.545319 0.926144 O\n0.513192 0.805100 0.691214 O\n0.712178 0.003518 0.421990 O\n0.081168 0.659089 0.612546 O\n0.589639 0.189757 0.904316 O\n0.113823 0.920962 0.844765 O\n0.441121 0.809442 0.101602 O\n0.990483 0.304719 0.757511 O\n0.019461 0.705339 0.264917 O\n0.573567 0.381893 0.669583 O\n0.941753 0.343020 0.393493 O\n0.480454 0.625154 0.317757 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mg-Mn-O",
"density": 4.157650965238941,
"density_atomic": 0.06719648836956028,
"volume": 372.0432511667513,
"volume_molar": 8.961987309336841,
"formula_full": "Mg1 Mn4 Ag4 O16",
"formula_reduced": "MgMn4(AgO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -154.86163936999998,
"energy_per_atom": -6.194465574799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.19763937,
"band_gap": 0.3139,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0020447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.546000Z",
"spacegroup": 1
},
{
"id": "mp-1177531",
"created_at": "2022-09-04T14:43:58.749317Z",
"structure_string": "Li24 V8 P16 O64\n1.0\n9.954267 0.000000 0.000000\n0.000000 8.637531 0.000000\n0.000000 6.972110 14.769511\nLi V P O\n24 8 16 64\ndirect\n0.401719 0.980877 0.444326 Li\n0.878066 0.619996 0.791296 Li\n0.617139 0.598102 0.718597 Li\n0.086332 0.264628 0.021065 Li\n0.102129 0.012636 0.255448 Li\n0.584350 0.249874 0.004295 Li\n0.084350 0.750126 0.495705 Li\n0.602129 0.987364 0.244552 Li\n0.586332 0.735372 0.478935 Li\n0.117139 0.401898 0.781403 Li\n0.378066 0.380004 0.708704 Li\n0.901719 0.019123 0.055674 Li\n0.098281 0.980877 0.944326 Li\n0.621934 0.619996 0.291296 Li\n0.882861 0.598102 0.218597 Li\n0.413668 0.264628 0.521065 Li\n0.397871 0.012636 0.755448 Li\n0.915650 0.249874 0.504295 Li\n0.415650 0.750126 0.995705 Li\n0.897871 0.987364 0.744552 Li\n0.913668 0.735372 0.978935 Li\n0.382861 0.401898 0.281403 Li\n0.121934 0.380004 0.208704 Li\n0.598281 0.019123 0.555674 Li\n0.851687 0.026298 0.385728 V\n0.379188 0.559721 0.859157 V\n0.879188 0.440279 0.640843 V\n0.351687 0.973702 0.114272 V\n0.648313 0.026298 0.885728 V\n0.120812 0.559721 0.359157 V\n0.620812 0.440279 0.140843 V\n0.148313 0.973702 0.614272 V\n0.847918 0.251350 0.163079 P\n0.366495 0.779025 0.635545 P\n0.845555 0.834368 0.597032 P\n0.336331 0.369483 0.087090 P\n0.836331 0.630517 0.412910 P\n0.345555 0.165632 0.902968 P\n0.866495 0.220975 0.864455 P\n0.347918 0.748650 0.336921 P\n0.652082 0.251350 0.663079 P\n0.133505 0.779025 0.135545 P\n0.654445 0.834368 0.097032 P\n0.163669 0.369483 0.587090 P\n0.663669 0.630517 0.912910 P\n0.154445 0.165632 0.402968 P\n0.633505 0.220975 0.364455 P\n0.152082 0.748650 0.836921 P\n0.057719 0.017148 0.416258 O\n0.584568 0.591535 0.841540 O\n0.764857 0.775310 0.685778 O\n0.186961 0.336526 0.110019 O\n0.358133 0.520872 0.992348 O\n0.922206 0.146106 0.256169 O\n0.749111 0.898432 0.513766 O\n0.647617 0.062908 0.342023 O\n0.160282 0.556319 0.850885 O\n0.399152 0.606891 0.720814 O\n0.919114 0.215852 0.090828 O\n0.694908 0.204149 0.166078 O\n0.480277 0.812788 0.566970 O\n0.222014 0.765938 0.600360 O\n0.930890 0.682210 0.598720 O\n0.406711 0.206044 0.090000 O\n0.906711 0.793956 0.410000 O\n0.430890 0.317790 0.901280 O\n0.722014 0.234062 0.899640 O\n0.194908 0.795851 0.333922 O\n0.980277 0.187212 0.933030 O\n0.419114 0.784148 0.409172 O\n0.899152 0.393109 0.779186 O\n0.660282 0.443681 0.649115 O\n0.147617 0.937092 0.157977 O\n0.249111 0.101568 0.986234 O\n0.422206 0.853894 0.243831 O\n0.686961 0.663474 0.389981 O\n0.858133 0.479128 0.507652 O\n0.264857 0.224690 0.814222 O\n0.557719 0.982852 0.083742 O\n0.084568 0.408465 0.658460 O\n0.915432 0.591535 0.341540 O\n0.442281 0.017148 0.916258 O\n0.735143 0.775310 0.185778 O\n0.141867 0.520872 0.492348 O\n0.313039 0.336526 0.610019 O\n0.577794 0.146106 0.756169 O\n0.750889 0.898432 0.013766 O\n0.852383 0.062908 0.842023 O\n0.339718 0.556319 0.350885 O\n0.100848 0.606891 0.220814 O\n0.580886 0.215852 0.590828 O\n0.019723 0.812788 0.066970 O\n0.805092 0.204149 0.666078 O\n0.277986 0.765938 0.100360 O\n0.569110 0.682210 0.098720 O\n0.093289 0.206044 0.590000 O\n0.593289 0.793956 0.910000 O\n0.069110 0.317790 0.401280 O\n0.777986 0.234062 0.399640 O\n0.519723 0.187212 0.433030 O\n0.305092 0.795851 0.833922 O\n0.080886 0.784148 0.909172 O\n0.600848 0.393109 0.279186 O\n0.839718 0.443681 0.149115 O\n0.352383 0.937092 0.657977 O\n0.250889 0.101568 0.486234 O\n0.077794 0.853894 0.743831 O\n0.641867 0.479128 0.007652 O\n0.813039 0.663474 0.889981 O\n0.235143 0.224690 0.314222 O\n0.415432 0.408465 0.158460 O\n0.942281 0.982852 0.583742 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.737724699086261,
"density_atomic": 0.08819683520854246,
"volume": 1269.8868359071464,
"volume_molar": 6.828068995628444,
"formula_full": "Li24 V8 P16 O64",
"formula_reduced": "Li3V(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -822.07950517,
"energy_per_atom": -7.339995581875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -764.51150517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1406363,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.093000Z",
"spacegroup": 14
},
{
"id": "mp-1075578",
"created_at": "2022-09-04T14:44:05.024923Z",
"structure_string": "Mg10 Si12\n1.0\n5.165788 0.000000 0.000000\n-0.498339 5.673862 0.000000\n-1.469962 -2.231957 13.521236\nMg Si\n10 12\ndirect\n0.236878 0.980123 0.158377 Mg\n0.444956 0.564776 0.496797 Mg\n0.784962 0.974628 0.634634 Mg\n0.079737 0.194729 0.358980 Mg\n0.707920 0.034160 0.034562 Mg\n0.844706 0.745451 0.813027 Mg\n0.970044 0.451714 0.596834 Mg\n0.930123 0.706443 0.404590 Mg\n0.432687 0.471392 0.098230 Mg\n0.914592 0.528929 0.990642 Mg\n0.382267 0.668423 0.901952 Si\n0.180879 0.038578 0.962433 Si\n0.562645 0.048533 0.431039 Si\n0.258544 0.057272 0.559677 Si\n0.617288 0.223355 0.820352 Si\n0.966649 0.483438 0.191328 Si\n0.596991 0.308303 0.289686 Si\n0.322566 0.797342 0.728748 Si\n0.502837 0.405579 0.674358 Si\n0.393163 0.685517 0.307442 Si\n0.752912 0.858219 0.218631 Si\n0.120053 0.269365 0.824169 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.430537097116235,
"density_atomic": 0.05551251966612445,
"volume": 396.3069976343574,
"volume_molar": 10.848256926941305,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -77.28108623,
"energy_per_atom": -3.512776646818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.13308623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.968000Z",
"spacegroup": 1
},
{
"id": "mp-1113488",
"created_at": "2022-09-04T14:44:04.487234Z",
"structure_string": "Rb2 Mn1 Hg1 F6\n1.0\n6.301278 0.000000 0.000000\n3.150639 5.457067 0.000000\n3.150639 1.819022 5.144972\nRb Mn Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Hg\n0.233060 0.766940 0.233060 F\n0.766940 0.766940 0.233060 F\n0.766940 0.233060 0.766940 F\n0.766940 0.233060 0.233060 F\n0.233060 0.766940 0.766940 F\n0.233060 0.233060 0.766940 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Mn",
"Hg",
"F"
],
"chemical_system": "F-Hg-Mn-Rb",
"density": 5.072673881759817,
"density_atomic": 0.05652350158807461,
"volume": 176.91756028982132,
"volume_molar": 10.654224509810906,
"formula_full": "Rb2 Mn1 Hg1 F6",
"formula_reduced": "Rb2MnHgF6",
"formula_anonymous": "ABC2D6",
"energy": -49.1178564,
"energy_per_atom": -4.91178564,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.67785640000001,
"band_gap": 0.3673,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.942000Z",
"spacegroup": 225
},
{
"id": "mp-760782",
"created_at": "2022-09-04T14:43:58.549029Z",
"structure_string": "Li15 Cu3 F18\n1.0\n4.377806 7.521319 0.000000\n-4.377806 7.521319 0.000000\n0.000000 0.510707 5.049267\nLi Cu F\n15 3 18\ndirect\n0.664084 0.996554 0.064575 Li\n0.830177 0.830177 0.568042 Li\n0.996554 0.664084 0.064575 Li\n0.501550 0.832958 0.442151 Li\n0.832958 0.501550 0.442151 Li\n0.166713 0.833287 0.000000 Li\n0.333056 0.666944 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.666944 0.333056 0.500000 Li\n0.833287 0.166713 0.000000 Li\n0.167042 0.498450 0.557849 Li\n0.498450 0.167042 0.557849 Li\n0.003446 0.335916 0.935425 Li\n0.169823 0.169823 0.431958 Li\n0.335916 0.003446 0.935425 Li\n0.000000 0.000000 0.500000 Cu\n0.668043 0.668043 0.942181 Cu\n0.331957 0.331957 0.057819 Cu\n0.910177 0.910177 0.888407 F\n0.580943 0.933566 0.748765 F\n0.751717 0.751717 0.275651 F\n0.933566 0.580943 0.748765 F\n0.265529 0.913430 0.643571 F\n0.402828 0.750705 0.150096 F\n0.582119 0.582119 0.620798 F\n0.086570 0.734471 0.356429 F\n0.750705 0.402828 0.150096 F\n0.249295 0.597172 0.849904 F\n0.913430 0.265529 0.643571 F\n0.417881 0.417881 0.379202 F\n0.597172 0.249295 0.849904 F\n0.734471 0.086570 0.356429 F\n0.066434 0.419057 0.251235 F\n0.248283 0.248283 0.724349 F\n0.419057 0.066434 0.251235 F\n0.089823 0.089823 0.111593 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.179740220698056,
"density_atomic": 0.10826638797312337,
"volume": 332.5131712063474,
"volume_molar": 5.562336448773897,
"formula_full": "Li15 Cu3 F18",
"formula_reduced": "Li5CuF6",
"formula_anonymous": "AB5C6",
"energy": -174.66374857,
"energy_per_atom": -4.851770793611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.34774857000002,
"band_gap": 1.9853,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.574000Z",
"spacegroup": 12
},
{
"id": "mp-1225641",
"created_at": "2022-09-04T14:43:58.566842Z",
"structure_string": "Er1 Al7 Fe5\n1.0\n-2.508446 4.317875 4.326593\n2.508446 -4.317875 4.326593\n2.508446 4.317875 -4.326593\nEr Al Fe\n1 7 5\ndirect\n0.004560 0.000000 0.004560 Er\n0.660291 0.000000 0.660291 Al\n0.338694 0.000000 0.338694 Al\n0.333900 0.342342 0.991558 Al\n0.649216 0.657658 0.991558 Al\n0.774609 0.500000 0.274609 Al\n0.794677 0.289938 0.504739 Al\n0.214801 0.710062 0.504739 Al\n0.499301 0.497775 0.495645 Fe\n0.499301 0.003656 0.001526 Fe\n0.997870 0.996344 0.495645 Fe\n0.997870 0.502225 0.001526 Fe\n0.234909 0.500000 0.734909 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Al",
"Fe"
],
"chemical_system": "Al-Er-Fe",
"density": 5.628394576304295,
"density_atomic": 0.06935255984633501,
"volume": 187.4480196376918,
"volume_molar": 8.683371995703263,
"formula_full": "Er1 Al7 Fe5",
"formula_reduced": "ErAl7Fe5",
"formula_anonymous": "AB5C7",
"energy": -78.32404122,
"energy_per_atom": -6.024926247692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.32404122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1967518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.423000Z",
"spacegroup": 44
},
{
"id": "mp-1094054",
"created_at": "2022-09-04T14:44:02.973488Z",
"structure_string": "Sr2 Fe1 Co1 O6\n1.0\n-3.870613 -3.871655 0.011146\n-3.870619 0.011156 -3.871438\n0.011185 -3.871688 -3.871465\nSr Fe Co O\n2 1 1 6\ndirect\n0.249893 0.249901 0.249908 Sr\n0.750107 0.750099 0.750092 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Co\n0.745517 0.254656 0.254652 O\n0.745363 0.254467 0.745366 O\n0.745308 0.745305 0.254529 O\n0.254483 0.745344 0.745348 O\n0.254637 0.745533 0.254634 O\n0.254692 0.254695 0.745471 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O-Sr",
"density": 5.500423215601784,
"density_atomic": 0.08581106332358451,
"volume": 116.5350901467221,
"volume_molar": 7.017907163428496,
"formula_full": "Sr2 Fe1 Co1 O6",
"formula_reduced": "Sr2FeCoO6",
"formula_anonymous": "ABC2D6",
"energy": -69.58838957,
"energy_per_atom": -6.958838957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.57238957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1284189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.986000Z",
"spacegroup": 225
},
{
"id": "mp-1207620",
"created_at": "2022-09-04T14:44:00.158370Z",
"structure_string": "Yb16 Mg4 Cu4\n1.0\n0.000000 7.165615 7.165615\n7.165615 0.000000 7.165615\n7.165615 7.165615 0.000000\nYb Mg Cu\n16 4 4\ndirect\n0.346685 0.346685 0.346685 Yb\n0.346685 0.346685 0.959945 Yb\n0.346685 0.959945 0.346685 Yb\n0.959945 0.346685 0.346685 Yb\n0.809322 0.190678 0.190678 Yb\n0.190678 0.809322 0.809322 Yb\n0.190678 0.809322 0.190678 Yb\n0.809322 0.190678 0.809322 Yb\n0.190678 0.190678 0.809322 Yb\n0.809322 0.809322 0.190678 Yb\n0.940510 0.559490 0.559490 Yb\n0.559490 0.940510 0.940510 Yb\n0.559490 0.940510 0.559490 Yb\n0.940510 0.559490 0.940510 Yb\n0.559490 0.559490 0.940510 Yb\n0.940510 0.940510 0.559490 Yb\n0.579015 0.579015 0.579015 Mg\n0.579015 0.579015 0.262954 Mg\n0.579015 0.262954 0.579015 Mg\n0.262954 0.579015 0.579015 Mg\n0.141444 0.141444 0.141444 Cu\n0.141444 0.141444 0.575667 Cu\n0.141444 0.575667 0.141444 Cu\n0.575667 0.141444 0.141444 Cu\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Yb",
"density": 7.040757872655239,
"density_atomic": 0.03261525925726229,
"volume": 735.8518848706079,
"volume_molar": 18.46418178834215,
"formula_full": "Yb16 Mg4 Cu4",
"formula_reduced": "Yb4MgCu",
"formula_anonymous": "ABC4",
"energy": -50.36643271999999,
"energy_per_atom": -2.098601363333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.36643271999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1072221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.253000Z",
"spacegroup": 216
},
{
"id": "mp-729075",
"created_at": "2022-09-04T14:44:04.828652Z",
"structure_string": "Sn20 C24 S36 N8 O8\n1.0\n12.803080 0.000000 0.000000\n0.000000 12.803080 0.000000\n0.000000 0.000000 15.131408\nSn C S N O\n20 24 36 8 8\ndirect\n0.324922 0.395542 0.504660 Sn\n0.175078 0.895542 0.004660 Sn\n0.604458 0.324922 0.495340 Sn\n0.895542 0.824922 0.995340 Sn\n0.675078 0.604458 0.504660 Sn\n0.824922 0.104458 0.004660 Sn\n0.395542 0.675078 0.495340 Sn\n0.104458 0.175078 0.995340 Sn\n0.500000 0.500000 0.679012 Sn\n0.000000 0.000000 0.179012 Sn\n0.500000 0.500000 0.320988 Sn\n0.000000 0.000000 0.820988 Sn\n0.416252 0.242172 0.673787 Sn\n0.083748 0.742172 0.173787 Sn\n0.757828 0.416252 0.326213 Sn\n0.742172 0.916252 0.826213 Sn\n0.583748 0.757828 0.673787 Sn\n0.916252 0.257828 0.173787 Sn\n0.242172 0.583748 0.326213 Sn\n0.257828 0.083748 0.826213 Sn\n0.143427 0.447092 0.011082 C\n0.356573 0.947092 0.511082 C\n0.552908 0.143427 0.988918 C\n0.947092 0.643427 0.488918 C\n0.856573 0.552908 0.011082 C\n0.643427 0.052908 0.511082 C\n0.447092 0.856573 0.988918 C\n0.052908 0.356573 0.488918 C\n0.184885 0.512527 0.962599 C\n0.315115 0.012527 0.462599 C\n0.487473 0.184885 0.037401 C\n0.012527 0.684885 0.537401 C\n0.815115 0.487473 0.962599 C\n0.684885 0.987473 0.462599 C\n0.512527 0.815115 0.037401 C\n0.987473 0.315115 0.537401 C\n0.281312 0.621542 0.853024 C\n0.218688 0.121542 0.353024 C\n0.378458 0.281312 0.146976 C\n0.121542 0.781312 0.646976 C\n0.718688 0.378458 0.853024 C\n0.781312 0.878458 0.353024 C\n0.621542 0.718688 0.146976 C\n0.878458 0.218688 0.646976 C\n0.257410 0.246241 0.592166 S\n0.242590 0.746241 0.092166 S\n0.753759 0.257410 0.407834 S\n0.746241 0.757410 0.907834 S\n0.742590 0.753759 0.592166 S\n0.757410 0.253759 0.092166 S\n0.246241 0.742590 0.407834 S\n0.253759 0.242590 0.907834 S\n0.424887 0.075113 0.750000 S\n0.075113 0.575113 0.250000 S\n0.924887 0.424887 0.250000 S\n0.575113 0.924887 0.750000 S\n0.538434 0.637618 0.788237 S\n0.961566 0.137618 0.288237 S\n0.362382 0.538434 0.211763 S\n0.137618 0.038434 0.711763 S\n0.461566 0.362382 0.788237 S\n0.038434 0.862382 0.288237 S\n0.637618 0.461566 0.211763 S\n0.862382 0.961566 0.711763 S\n0.313628 0.549609 0.615867 S\n0.186372 0.049609 0.115867 S\n0.450391 0.313628 0.384133 S\n0.049609 0.813628 0.884133 S\n0.686372 0.450391 0.615867 S\n0.813628 0.950391 0.115867 S\n0.549609 0.686372 0.384133 S\n0.950391 0.186372 0.884133 S\n0.387685 0.855728 0.584353 S\n0.112315 0.355728 0.084353 S\n0.144272 0.387685 0.415647 S\n0.355728 0.887685 0.915647 S\n0.612315 0.144272 0.584353 S\n0.887685 0.644272 0.084353 S\n0.855728 0.612315 0.415647 S\n0.644272 0.112315 0.915647 S\n0.234130 0.572060 0.907240 N\n0.265870 0.072060 0.407240 N\n0.427940 0.234130 0.092760 N\n0.072060 0.734130 0.592760 N\n0.765870 0.427940 0.907240 N\n0.734130 0.927940 0.407240 N\n0.572060 0.765870 0.092760 N\n0.927940 0.265870 0.592760 N\n0.632923 0.472021 0.419776 O\n0.867077 0.972021 0.919776 O\n0.527979 0.632923 0.580224 O\n0.972021 0.132923 0.080224 O\n0.367077 0.527979 0.419776 O\n0.132923 0.027979 0.919776 O\n0.472021 0.367077 0.580224 O\n0.027979 0.867077 0.080224 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Sn",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-N-O-S-Sn",
"density": 2.7159971919281296,
"density_atomic": 0.038704634712348744,
"volume": 2480.3231115205726,
"volume_molar": 15.559223862352152,
"formula_full": "Sn20 C24 S36 N8 O8",
"formula_reduced": "Sn5C6S9(NO)2",
"formula_anonymous": "A2B2C5D6E9",
"energy": -570.40818099,
"energy_per_atom": -5.9417518853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.91618099,
"band_gap": 1.4193000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.307000Z",
"spacegroup": 118
},
{
"id": "mp-772408",
"created_at": "2022-09-04T14:44:00.252369Z",
"structure_string": "Ba8 Tm12 O26\n1.0\n-3.032730 6.166795 10.637524\n3.032730 -6.166795 10.637524\n3.032730 6.166795 -10.637524\nBa Tm O\n8 12 26\ndirect\n0.292718 0.158320 0.132980 Ba\n0.453836 0.334001 0.119999 Ba\n0.214002 0.834001 0.380165 Ba\n0.025340 0.658320 0.365601 Ba\n0.974660 0.340262 0.632980 Ba\n0.785998 0.166163 0.619999 Ba\n0.546164 0.666163 0.880165 Ba\n0.707282 0.840262 0.865601 Ba\n0.836356 0.389726 0.299002 Tm\n0.368168 0.744900 0.624481 Tm\n0.554611 0.939423 0.593940 Tm\n0.345483 0.439423 0.884812 Tm\n0.120419 0.244900 0.876732 Tm\n0.909276 0.962646 0.799002 Tm\n0.090724 0.889726 0.053370 Tm\n0.879581 0.756314 0.124481 Tm\n0.654517 0.539329 0.093940 Tm\n0.445389 0.039329 0.384812 Tm\n0.631832 0.256314 0.376732 Tm\n0.163644 0.462646 0.553370 Tm\n0.000000 0.689559 0.689559 O\n0.000000 0.189559 0.189559 O\n0.735777 0.351376 0.353694 O\n0.743066 0.089984 0.893623 O\n0.503626 0.503879 0.498185 O\n0.473255 0.877606 0.646079 O\n0.516025 0.585305 0.201777 O\n0.242566 0.485818 0.247736 O\n0.238082 0.985818 0.743252 O\n0.383528 0.085305 0.569279 O\n0.002318 0.117917 0.853694 O\n0.231527 0.377606 0.904351 O\n0.803639 0.650557 0.393623 O\n0.005693 0.003879 0.500253 O\n0.994307 0.494560 0.998185 O\n0.196361 0.589984 0.846918 O\n0.768473 0.672824 0.146079 O\n0.997682 0.851376 0.115599 O\n0.616472 0.185752 0.701777 O\n0.761918 0.505170 0.747736 O\n0.757434 0.005170 0.243252 O\n0.483975 0.685752 0.069279 O\n0.526745 0.172824 0.404351 O\n0.496374 0.994560 0.000253 O\n0.256934 0.150557 0.346918 O\n0.264223 0.617917 0.615599 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ba",
"Tm",
"O"
],
"chemical_system": "Ba-O-Tm",
"density": 7.390616492765391,
"density_atomic": 0.057804816710757906,
"volume": 795.7814351384156,
"volume_molar": 10.418060470865974,
"formula_full": "Ba8 Tm12 O26",
"formula_reduced": "Ba4Tm6O13",
"formula_anonymous": "A4B6C13",
"energy": -363.71384316,
"energy_per_atom": -7.906822677391305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.85184316,
"band_gap": 2.529,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.654000Z",
"spacegroup": 45
},
{
"id": "mp-1101127",
"created_at": "2022-09-04T14:44:05.031839Z",
"structure_string": "Ti4 Cd2 O12\n1.0\n5.728310 0.038933 0.261551\n0.025020 6.164068 -0.091186\n0.284733 0.354701 7.046784\nTi Cd O\n4 2 12\ndirect\n0.942999 0.907232 0.002180 Ti\n0.011063 0.056944 0.482914 Ti\n0.580582 0.535539 0.483694 Ti\n0.439301 0.573280 0.007523 Ti\n0.024576 0.527302 0.737887 Cd\n0.502457 0.040611 0.267652 Cd\n0.111181 0.637717 0.019087 O\n0.280070 0.172989 0.511561 O\n0.423687 0.511434 0.267792 O\n0.406862 0.569269 0.715108 O\n0.629211 0.810214 0.021305 O\n0.734042 0.787584 0.448276 O\n0.793019 0.306877 0.606611 O\n0.638705 0.325957 0.933439 O\n0.821454 0.303952 0.386096 O\n0.794265 0.214082 0.058536 O\n0.103872 0.991891 0.217224 O\n0.000655 0.919124 0.741116 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ti",
"Cd",
"O"
],
"chemical_system": "Cd-O-Ti",
"density": 4.064036154912392,
"density_atomic": 0.0724228204656203,
"volume": 248.5404446316026,
"volume_molar": 8.315253011802763,
"formula_full": "Ti4 Cd2 O12",
"formula_reduced": "Ti2CdO6",
"formula_anonymous": "AB2C6",
"energy": -130.65682526999998,
"energy_per_atom": -7.258712514999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.72482527,
"band_gap": 1.9877,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.344000Z",
"spacegroup": 1
}
]
}