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=-energy_above_hull&page=44",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=42",
"results": [
{
"id": "mp-1332857",
"created_at": "2022-09-04T14:41:54.576092Z",
"structure_string": "Mn16 Zn8 O32\n1.0\n3.029449 5.275987 0.000000\n-3.029449 5.275987 0.000000\n0.000000 3.393974 19.845024\nMn Zn O\n16 8 32\ndirect\n0.375121 0.874701 0.874811 Mn\n0.248987 0.248987 0.749844 Mn\n0.874701 0.375121 0.874811 Mn\n0.350161 0.350161 0.466218 Mn\n0.125792 0.626203 0.625098 Mn\n0.901366 0.901366 0.780473 Mn\n0.099440 0.099440 0.218714 Mn\n0.626203 0.125792 0.625098 Mn\n0.874883 0.375058 0.375239 Mn\n0.650258 0.650258 0.532319 Mn\n0.375058 0.874883 0.375239 Mn\n0.123525 0.624473 0.124882 Mn\n0.624473 0.123525 0.124882 Mn\n0.399901 0.399901 0.283499 Mn\n0.501093 0.501093 0.999584 Mn\n0.150946 0.150946 0.031218 Mn\n0.849693 0.849693 0.970129 Zn\n0.375378 0.375378 0.874908 Zn\n0.601105 0.601105 0.718217 Zn\n0.125686 0.125686 0.623355 Zn\n0.874836 0.874836 0.375174 Zn\n0.999190 0.999190 0.500024 Zn\n0.624645 0.624645 0.126721 Zn\n0.750680 0.750680 0.250282 Zn\n0.683070 0.225681 0.936582 O\n0.568967 0.568967 0.821434 O\n0.225681 0.683070 0.936582 O\n0.681493 0.681493 0.937036 O\n0.070621 0.070621 0.813071 O\n0.433778 0.977642 0.686530 O\n0.520720 0.067496 0.813173 O\n0.319257 0.319257 0.571044 O\n0.977642 0.433778 0.686530 O\n0.180626 0.180626 0.927015 O\n0.428819 0.428819 0.685015 O\n0.067496 0.520720 0.813173 O\n0.190488 0.721955 0.431690 O\n0.815771 0.815771 0.570963 O\n0.280562 0.807217 0.569352 O\n0.070404 0.070404 0.320982 O\n0.721955 0.190488 0.431690 O\n0.930041 0.930041 0.678322 O\n0.179946 0.179946 0.429905 O\n0.807217 0.280562 0.569352 O\n0.569855 0.569855 0.320429 O\n0.942786 0.468339 0.180714 O\n0.028268 0.559107 0.318650 O\n0.819548 0.819548 0.071212 O\n0.468339 0.942786 0.180714 O\n0.679426 0.679426 0.429733 O\n0.934340 0.934340 0.179734 O\n0.559107 0.028268 0.318650 O\n0.324071 0.324071 0.064685 O\n0.768691 0.317526 0.063301 O\n0.430307 0.430307 0.178699 O\n0.317526 0.768691 0.063301 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.010734367702087,
"density_atomic": 0.0882752671268852,
"volume": 634.3792754487694,
"volume_molar": 6.822002307105896,
"formula_full": "Mn16 Zn8 O32",
"formula_reduced": "Mn2ZnO4",
"formula_anonymous": "AB2C4",
"energy": -421.25299563,
"energy_per_atom": -7.5223749219642855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.58099563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.9999117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.600000Z",
"spacegroup": 8
},
{
"id": "mp-1211580",
"created_at": "2022-09-04T14:41:54.581377Z",
"structure_string": "K4 Gd4 Mo8 O32\n1.0\n5.193071 0.000000 0.000000\n0.000000 8.225576 0.000000\n0.000000 0.000000 18.520483\nK Gd Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769904 K\n0.000000 0.250000 0.230096 K\n0.500000 0.250000 0.730096 K\n0.500000 0.750000 0.269904 K\n0.000000 0.750000 0.006197 Gd\n0.000000 0.250000 0.993803 Gd\n0.500000 0.250000 0.493803 Gd\n0.500000 0.750000 0.506197 Gd\n0.023361 0.516545 0.398879 Mo\n0.976639 0.483455 0.601121 Mo\n0.476639 0.016545 0.101121 Mo\n0.976639 0.983455 0.398879 Mo\n0.523361 0.983455 0.898879 Mo\n0.023361 0.016545 0.601121 Mo\n0.523361 0.483455 0.101121 Mo\n0.476639 0.516545 0.898879 Mo\n0.102100 0.974674 0.310946 O\n0.897900 0.025326 0.689054 O\n0.397900 0.474674 0.189054 O\n0.897900 0.525326 0.310946 O\n0.602100 0.525326 0.810946 O\n0.102100 0.474674 0.689054 O\n0.602100 0.025326 0.189054 O\n0.397900 0.974674 0.810946 O\n0.272150 0.839930 0.099538 O\n0.727850 0.160070 0.900462 O\n0.227850 0.339930 0.400462 O\n0.727850 0.660070 0.099538 O\n0.772150 0.660070 0.599538 O\n0.272150 0.339930 0.900462 O\n0.772150 0.160070 0.400462 O\n0.227850 0.839930 0.599538 O\n0.252236 0.503723 0.035398 O\n0.747764 0.496277 0.964602 O\n0.247764 0.003723 0.464602 O\n0.747764 0.996277 0.035398 O\n0.752236 0.996277 0.535398 O\n0.252236 0.003723 0.964602 O\n0.752236 0.496277 0.464602 O\n0.247764 0.503723 0.535398 O\n0.243491 0.687763 0.406937 O\n0.756509 0.312237 0.593063 O\n0.256509 0.187763 0.093063 O\n0.756509 0.812237 0.406937 O\n0.743491 0.812237 0.906937 O\n0.243491 0.187763 0.593063 O\n0.743491 0.312237 0.093063 O\n0.256509 0.687763 0.906937 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-K-Mo-O",
"density": 4.33415033782594,
"density_atomic": 0.060673402319133325,
"volume": 791.1209552338427,
"volume_molar": 9.925503647091372,
"formula_full": "K4 Gd4 Mo8 O32",
"formula_reduced": "KGd(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -427.56758042,
"energy_per_atom": -8.907657925416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.96758042,
"band_gap": 3.1729000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.6302222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.910000Z",
"spacegroup": 60
},
{
"id": "mp-22994",
"created_at": "2022-09-04T14:41:54.583791Z",
"structure_string": "Li4 I4 O12\n1.0\n5.407704 0.000000 0.000000\n0.000000 5.930416 0.000000\n0.000000 0.000000 9.465213\nLi I O\n4 4 12\ndirect\n0.974886 0.415516 0.479552 Li\n0.974886 0.084484 0.979552 Li\n0.474886 0.584484 0.520448 Li\n0.474886 0.915516 0.020448 Li\n0.521610 0.424459 0.182620 I\n0.021610 0.575541 0.817380 I\n0.521610 0.075541 0.682620 I\n0.021610 0.924459 0.317380 I\n0.678435 0.476119 0.350142 O\n0.168184 0.142981 0.425145 O\n0.178435 0.976119 0.149858 O\n0.668184 0.857019 0.574855 O\n0.668184 0.642981 0.074855 O\n0.178435 0.523881 0.649858 O\n0.190085 0.672287 0.373305 O\n0.690085 0.172287 0.126695 O\n0.690085 0.327713 0.626695 O\n0.190085 0.827713 0.873305 O\n0.678435 0.023881 0.850142 O\n0.168184 0.357019 0.925145 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"I",
"O"
],
"chemical_system": "I-Li-O",
"density": 3.9790446683333762,
"density_atomic": 0.06588727309372933,
"volume": 303.54875928084897,
"volume_molar": 9.140066779563146,
"formula_full": "Li4 I4 O12",
"formula_reduced": "LiIO3",
"formula_anonymous": "ABC3",
"energy": -100.72936365,
"energy_per_atom": -5.0364681825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.48536365,
"band_gap": 3.644,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.800000Z",
"spacegroup": 33
},
{
"id": "mp-1212520",
"created_at": "2022-09-04T14:41:54.588495Z",
"structure_string": "Gd2 Zr2 F14\n1.0\n0.000000 -5.777256 0.000000\n-6.060475 0.000000 1.346754\n-0.102532 0.000000 -8.394690\nGd Zr F\n2 2 14\ndirect\n0.698416 0.655649 0.684786 Gd\n0.198416 0.344351 0.315214 Gd\n0.708251 0.812300 0.223810 Zr\n0.208251 0.187700 0.776190 Zr\n0.886904 0.451356 0.475849 F\n0.386904 0.548644 0.524151 F\n0.424199 0.925889 0.767510 F\n0.924199 0.074111 0.232490 F\n0.944594 0.964110 0.760972 F\n0.444594 0.035890 0.239028 F\n0.996800 0.453795 0.786498 F\n0.496800 0.546205 0.213502 F\n0.704052 0.755702 0.976666 F\n0.204052 0.244298 0.023334 F\n0.711748 0.859386 0.471802 F\n0.211748 0.140614 0.528198 F\n0.501396 0.377086 0.781939 F\n0.001396 0.622914 0.218061 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Gd",
"Zr",
"F"
],
"chemical_system": "F-Gd-Zr",
"density": 4.2985424599909905,
"density_atomic": 0.06107485086668144,
"volume": 294.72032669046854,
"volume_molar": 9.860262734239928,
"formula_full": "Gd2 Zr2 F14",
"formula_reduced": "GdZrF7",
"formula_anonymous": "ABC7",
"energy": -147.6181119,
"energy_per_atom": -8.201006216666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.1501119,
"band_gap": 4.4744,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9982558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.080000Z",
"spacegroup": 4
},
{
"id": "mp-612405",
"created_at": "2022-09-04T14:41:54.596553Z",
"structure_string": "Fe6 O8\n1.0\n2.988813 5.111457 0.000000\n-2.988813 5.111457 0.000000\n0.000000 1.449280 4.890542\nFe O\n6 8\ndirect\n0.607132 0.107713 0.318235 Fe\n0.606110 0.606110 0.329261 Fe\n0.108879 0.108879 0.318364 Fe\n0.107713 0.607132 0.318235 Fe\n0.360016 0.360016 0.814681 Fe\n0.853712 0.853712 0.824457 Fe\n0.963561 0.963561 0.107814 O\n0.987586 0.490379 0.082309 O\n0.208110 0.744263 0.563909 O\n0.462348 0.462348 0.120039 O\n0.752435 0.752435 0.537314 O\n0.490379 0.987586 0.082309 O\n0.744263 0.208110 0.563909 O\n0.248889 0.248889 0.523388 O\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.145893550293266,
"density_atomic": 0.09369093904955932,
"volume": 149.42747016970847,
"volume_molar": 6.42766613409061,
"formula_full": "Fe6 O8",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -110.95447727,
"energy_per_atom": -7.925319805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.92247727,
"band_gap": 0.3799000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.398000Z",
"spacegroup": 8
},
{
"id": "mp-541823",
"created_at": "2022-09-04T14:41:55.041185Z",
"structure_string": "Tl1 Cr5 S8\n1.0\n1.745892 9.008867 0.000000\n-1.745892 9.008867 0.000000\n0.000000 2.263544 8.405430\nTl Cr S\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cr\n0.203546 0.203546 0.164807 Cr\n0.796454 0.796454 0.835193 Cr\n0.841365 0.841365 0.474611 Cr\n0.158635 0.158635 0.525389 Cr\n0.328090 0.328090 0.988777 S\n0.671910 0.671910 0.011223 S\n0.737643 0.737643 0.343956 S\n0.262357 0.262357 0.656044 S\n0.414311 0.414311 0.329285 S\n0.585689 0.585689 0.670715 S\n0.076273 0.076273 0.350030 S\n0.923727 0.923727 0.649970 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tl",
"Cr",
"S"
],
"chemical_system": "Cr-S-Tl",
"density": 4.527275063654407,
"density_atomic": 0.05294812115736442,
"volume": 264.40975985514785,
"volume_molar": 11.373662801182126,
"formula_full": "Tl1 Cr5 S8",
"formula_reduced": "TlCr5S8",
"formula_anonymous": "AB5C8",
"energy": -97.35485736,
"energy_per_atom": -6.953918382857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.33085736,
"band_gap": 0.1494999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0022769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.078000Z",
"spacegroup": 12
},
{
"id": "mp-1200918",
"created_at": "2022-09-04T14:41:54.603197Z",
"structure_string": "Hg4 S8 I8 N16\n1.0\n9.268976 0.000000 0.000000\n0.000000 9.268976 0.000000\n0.000000 0.000000 13.277285\nHg S I N\n4 8 8 16\ndirect\n0.000000 0.500000 0.787563 Hg\n0.000000 0.500000 0.287563 Hg\n0.500000 0.000000 0.712437 Hg\n0.500000 0.000000 0.212437 Hg\n0.000000 0.852821 0.573551 S\n0.000000 0.147179 0.573551 S\n0.352821 0.500000 0.073551 S\n0.647179 0.500000 0.073551 S\n0.500000 0.647179 0.926449 S\n0.500000 0.352821 0.926449 S\n0.147179 0.000000 0.426449 S\n0.852821 0.000000 0.426449 S\n0.263247 0.500000 0.702635 I\n0.736753 0.500000 0.702635 I\n0.000000 0.763247 0.202635 I\n0.000000 0.236753 0.202635 I\n0.236753 0.000000 0.797365 I\n0.763247 0.000000 0.797365 I\n0.500000 0.736753 0.297365 I\n0.500000 0.263247 0.297365 I\n0.000000 0.686977 0.913339 N\n0.000000 0.313023 0.913339 N\n0.186977 0.500000 0.413339 N\n0.813023 0.500000 0.413339 N\n0.500000 0.813023 0.586661 N\n0.500000 0.186977 0.586661 N\n0.313023 0.000000 0.086661 N\n0.686977 0.000000 0.086661 N\n0.140794 0.859206 0.500000 N\n0.859206 0.859206 0.500000 N\n0.140794 0.140794 0.500000 N\n0.859206 0.140794 0.500000 N\n0.359206 0.640794 0.000000 N\n0.640794 0.640794 0.000000 N\n0.359206 0.359206 0.000000 N\n0.640794 0.359206 0.000000 N\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Hg",
"S",
"I",
"N"
],
"chemical_system": "Hg-I-N-S",
"density": 3.3455572317023505,
"density_atomic": 0.03155947048622124,
"volume": 1140.7035493741087,
"volume_molar": 19.081881499340255,
"formula_full": "Hg4 S8 I8 N16",
"formula_reduced": "HgS2(IN2)2",
"formula_anonymous": "AB2C2D4",
"energy": -140.62835984,
"energy_per_atom": -3.906343328888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.82035984,
"band_gap": 0.0796,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9973089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.674000Z",
"spacegroup": 137
},
{
"id": "mp-758272",
"created_at": "2022-09-04T14:41:54.607142Z",
"structure_string": "Zr16 N8 O20\n1.0\n-5.162999 5.162999 5.102463\n5.162999 -5.162999 5.102463\n5.162999 5.162999 -5.102463\nZr N O\n16 8 20\ndirect\n0.783226 0.997073 0.274676 Zr\n0.001447 0.001447 0.000000 Zr\n0.536546 0.036546 0.500000 Zr\n0.501447 0.501447 0.000000 Zr\n0.222397 0.497073 0.213847 Zr\n0.796907 0.753704 0.500000 Zr\n0.296907 0.796907 0.043203 Zr\n0.508551 0.783226 0.786153 Zr\n0.008551 0.222397 0.725324 Zr\n0.997073 0.722397 0.213847 Zr\n0.497073 0.283226 0.274676 Zr\n0.253704 0.296907 0.500000 Zr\n0.753704 0.253704 0.956797 Zr\n0.283226 0.008551 0.786153 Zr\n0.036546 0.536546 0.500000 Zr\n0.722397 0.508551 0.725324 Zr\n0.750893 0.977896 0.500000 N\n0.782496 0.502899 0.500000 N\n0.282496 0.782496 0.279598 N\n0.977896 0.477896 0.227003 N\n0.250893 0.750893 0.772997 N\n0.002899 0.282496 0.500000 N\n0.502899 0.002899 0.720402 N\n0.477896 0.250893 0.500000 N\n0.992358 0.232796 0.967366 O\n0.734220 0.766592 0.733679 O\n0.500541 0.532913 0.266321 O\n0.803608 0.303608 0.744811 O\n0.524992 0.765429 0.032634 O\n0.558797 0.058797 0.255189 O\n0.766592 0.032913 0.032371 O\n0.492358 0.524992 0.759562 O\n0.234220 0.500541 0.967629 O\n0.532913 0.266592 0.032371 O\n0.765429 0.732796 0.240438 O\n0.265429 0.024992 0.032634 O\n0.000541 0.734220 0.967629 O\n0.303608 0.558797 0.500000 O\n0.732796 0.492358 0.967366 O\n0.232796 0.265429 0.240438 O\n0.024992 0.992358 0.759562 O\n0.058797 0.803608 0.500000 O\n0.266592 0.234220 0.733679 O\n0.032913 0.000541 0.266321 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 5.773515591250575,
"density_atomic": 0.08087396563218237,
"volume": 544.0564173656767,
"volume_molar": 7.446328015357758,
"formula_full": "Zr16 N8 O20",
"formula_reduced": "Zr4N2O5",
"formula_anonymous": "A2B4C5",
"energy": -440.2942199,
"energy_per_atom": -10.00668681590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.6662199,
"band_gap": 2.277,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.767000Z",
"spacegroup": 108
},
{
"id": "mp-14837",
"created_at": "2022-09-04T14:41:54.613507Z",
"structure_string": "Sm16 Si8 Se12 O28\n1.0\n-6.042865 6.042865 7.173806\n6.042865 -6.042865 7.173806\n6.042865 6.042865 -7.173806\nSm Si Se O\n16 8 12 28\ndirect\n0.922545 0.422545 0.845089 Sm\n0.172545 0.827455 0.000000 Sm\n0.827455 0.172545 0.000000 Sm\n0.577455 0.077455 0.154911 Sm\n0.827455 0.827455 0.654911 Sm\n0.577455 0.422545 0.500000 Sm\n0.922545 0.077455 0.500000 Sm\n0.172545 0.172545 0.345089 Sm\n0.541627 0.302296 0.760669 Sm\n0.541627 0.780958 0.239331 Sm\n0.697704 0.458373 0.239331 Sm\n0.530958 0.791627 0.739331 Sm\n0.052296 0.791627 0.260669 Sm\n0.208373 0.469042 0.260669 Sm\n0.208373 0.947704 0.739331 Sm\n0.219042 0.458373 0.760669 Sm\n0.781718 0.905965 0.124247 Si\n0.781718 0.657470 0.875753 Si\n0.094035 0.218282 0.875753 Si\n0.407470 0.031718 0.375753 Si\n0.655965 0.031718 0.624247 Si\n0.968282 0.592530 0.624247 Si\n0.968282 0.344035 0.375753 Si\n0.342530 0.218282 0.124247 Si\n0.000000 0.000000 0.000000 Se\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n0.375000 0.479385 0.604385 Se\n0.229385 0.125000 0.604385 Se\n0.520615 0.625000 0.395615 Se\n0.875000 0.770615 0.395615 Se\n0.375000 0.770615 0.895615 Se\n0.520615 0.125000 0.895615 Se\n0.229385 0.625000 0.104385 Se\n0.875000 0.479385 0.104385 Se\n0.266560 0.266560 0.000000 O\n0.016560 0.516560 0.500000 O\n0.483440 0.983440 0.500000 O\n0.733440 0.733440 0.000000 O\n0.705665 0.477428 0.771763 O\n0.705665 0.933902 0.228237 O\n0.522572 0.294335 0.228237 O\n0.683902 0.955665 0.728237 O\n0.227428 0.955665 0.271763 O\n0.044335 0.316098 0.271763 O\n0.044335 0.772572 0.728237 O\n0.066098 0.294335 0.771763 O\n0.795755 0.556236 0.520861 O\n0.035376 0.274894 0.479139 O\n0.443764 0.204245 0.479139 O\n0.024894 0.045755 0.739518 O\n0.306236 0.285376 0.260482 O\n0.954245 0.975106 0.260482 O\n0.714624 0.693764 0.739518 O\n0.725106 0.964624 0.520861 O\n0.954245 0.693764 0.979139 O\n0.714624 0.975106 0.020861 O\n0.306236 0.045755 0.020861 O\n0.725106 0.204245 0.760482 O\n0.443764 0.964624 0.239518 O\n0.795755 0.274894 0.239518 O\n0.035376 0.556236 0.760482 O\n0.024894 0.285376 0.979139 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Se",
"O"
],
"chemical_system": "O-Se-Si-Sm",
"density": 6.380016015976207,
"density_atomic": 0.06107796666589682,
"volume": 1047.841038161716,
"volume_molar": 9.859759727991225,
"formula_full": "Sm16 Si8 Se12 O28",
"formula_reduced": "Sm4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy": -503.31230862,
"energy_per_atom": -7.8642548221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.41230862,
"band_gap": 2.4011000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.677000Z",
"spacegroup": 141
},
{
"id": "mp-1217430",
"created_at": "2022-09-04T14:41:54.625444Z",
"structure_string": "Y20 Cu6 Pb9 Se42\n1.0\n9.216348 0.000000 0.000000\n-3.130058 14.749625 0.000000\n-4.149491 -4.499725 15.197660\nY Cu Pb Se\n20 6 9 42\ndirect\n0.295030 0.389124 0.465297 Y\n0.454035 0.213459 0.301012 Y\n0.126362 0.552563 0.631320 Y\n0.633625 0.053343 0.138225 Y\n0.797739 0.885774 0.972385 Y\n0.964192 0.721604 0.801676 Y\n0.326030 0.163579 0.663685 Y\n0.481005 0.998984 0.488763 Y\n0.157114 0.329447 0.827993 Y\n0.664965 0.835942 0.329581 Y\n0.826514 0.671206 0.162847 Y\n0.992946 0.499783 0.996091 Y\n0.696834 0.601660 0.535895 Y\n0.860626 0.433795 0.368500 Y\n0.530397 0.769620 0.703214 Y\n0.027876 0.265843 0.204301 Y\n0.197309 0.099660 0.037604 Y\n0.364217 0.935385 0.871524 Y\n0.254687 0.812339 0.119703 Y\n0.934580 0.131722 0.438271 Y\n0.467499 0.981427 0.696070 Cu\n0.805205 0.651985 0.363089 Cu\n0.135967 0.314263 0.029810 Cu\n0.967849 0.483999 0.195033 Cu\n0.302163 0.147281 0.861634 Cu\n0.635410 0.816677 0.527702 Cu\n0.064393 0.873398 0.539021 Pb\n0.231659 0.706949 0.373765 Pb\n0.900103 0.038730 0.708412 Pb\n0.403843 0.541856 0.210795 Pb\n0.568947 0.373188 0.043506 Pb\n0.735544 0.205561 0.877414 Pb\n0.748050 0.302603 0.608323 Pb\n0.415984 0.635327 0.940669 Pb\n0.581056 0.468630 0.773980 Pb\n0.191459 0.041241 0.488967 Se\n0.365518 0.867955 0.316747 Se\n0.030531 0.200780 0.650472 Se\n0.524673 0.707566 0.156225 Se\n0.701282 0.536505 0.992335 Se\n0.867391 0.369442 0.824742 Se\n0.575468 0.409533 0.415015 Se\n0.738799 0.245630 0.248855 Se\n0.410073 0.579509 0.582861 Se\n0.905589 0.081151 0.078229 Se\n0.075246 0.913190 0.915380 Se\n0.244171 0.744932 0.749442 Se\n0.810817 0.789217 0.654886 Se\n0.976725 0.619261 0.488778 Se\n0.643902 0.955109 0.823529 Se\n0.142547 0.455499 0.320961 Se\n0.309594 0.285611 0.157948 Se\n0.478298 0.121821 0.989468 Se\n0.782329 0.995154 0.279422 Se\n0.953194 0.822951 0.107036 Se\n0.627503 0.154315 0.438747 Se\n0.116098 0.666316 0.951153 Se\n0.267543 0.486662 0.771502 Se\n0.435483 0.320323 0.604922 Se\n0.173362 0.202437 0.349990 Se\n0.345152 0.028870 0.176062 Se\n0.011389 0.363048 0.508449 Se\n0.506914 0.868702 0.016409 Se\n0.681915 0.704841 0.844468 Se\n0.848957 0.538535 0.679504 Se\n0.788103 0.962163 0.506374 Se\n0.957261 0.790811 0.341121 Se\n0.619857 0.122113 0.670506 Se\n0.124949 0.628214 0.173592 Se\n0.289175 0.456169 0.006677 Se\n0.455837 0.290680 0.840752 Se\n0.228480 0.007356 0.731049 Se\n0.395866 0.844790 0.561457 Se\n0.063145 0.174725 0.897036 Se\n0.563901 0.676785 0.397608 Se\n0.729671 0.511037 0.230252 Se\n0.898911 0.343514 0.065132 Se\n",
"nsites": 77,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-Pb-Se-Y",
"density": 5.900094145911397,
"density_atomic": 0.03727126706441514,
"volume": 2065.9345942525256,
"volume_molar": 16.15759600979506,
"formula_full": "Y20 Cu6 Pb9 Se42",
"formula_reduced": "Y20Cu6(Pb3Se14)3",
"formula_anonymous": "A6B9C20D42",
"energy": -457.98672687,
"energy_per_atom": -5.94787956974026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.16272687,
"band_gap": 1.3074,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3533391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.708000Z",
"spacegroup": 1
},
{
"id": "mp-1185811",
"created_at": "2022-09-04T14:41:54.628564Z",
"structure_string": "Mg5 Ge1\n1.0\n5.314368 -2.707044 0.000000\n5.314368 2.707044 0.000000\n3.935448 0.000000 4.481389\nMg Ge\n5 1\ndirect\n0.161155 0.838845 0.500000 Mg\n0.500000 0.161155 0.838845 Mg\n0.838845 0.500000 0.161155 Mg\n0.332892 0.332892 0.332892 Mg\n0.667108 0.667108 0.667108 Mg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ge"
],
"chemical_system": "Ge-Mg",
"density": 2.5005207680597943,
"density_atomic": 0.04653306634181222,
"volume": 128.94056789480706,
"volume_molar": 12.941637492281084,
"formula_full": "Mg5 Ge1",
"formula_reduced": "Mg5Ge",
"formula_anonymous": "AB5",
"energy": -12.72754158,
"energy_per_atom": -2.12125693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.72754158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.983000Z",
"spacegroup": 155
},
{
"id": "mp-1013808",
"created_at": "2022-09-04T14:41:53.065917Z",
"structure_string": "Na12 Ni8 Ge12 O48\n1.0\n-6.064510 6.064510 6.064510\n6.064510 -6.064510 6.064510\n6.064510 6.064510 -6.064510\nNa Ni Ge O\n12 8 12 48\ndirect\n0.750000 0.625000 0.875000 Na\n0.250000 0.875000 0.625000 Na\n0.625000 0.250000 0.875000 Na\n0.875000 0.750000 0.625000 Na\n0.875000 0.625000 0.250000 Na\n0.625000 0.875000 0.750000 Na\n0.250000 0.375000 0.125000 Na\n0.750000 0.125000 0.375000 Na\n0.375000 0.750000 0.125000 Na\n0.125000 0.250000 0.375000 Na\n0.125000 0.375000 0.750000 Na\n0.375000 0.125000 0.250000 Na\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.375000 0.625000 0.750000 Ge\n0.625000 0.375000 0.250000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.875000 0.125000 Ge\n0.125000 0.750000 0.875000 Ge\n0.375000 0.250000 0.625000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.514781 0.402453 0.821708 O\n0.821708 0.514781 0.402453 O\n0.806927 0.887672 0.985219 O\n0.419255 0.097547 0.612328 O\n0.887672 0.402453 0.080745 O\n0.678292 0.080745 0.693073 O\n0.821708 0.806927 0.419255 O\n0.402453 0.821708 0.514781 O\n0.612328 0.693073 0.514781 O\n0.419255 0.821708 0.806927 O\n0.402453 0.080745 0.887672 O\n0.097547 0.985219 0.678292 O\n0.985219 0.678292 0.097547 O\n0.806927 0.419255 0.821708 O\n0.514781 0.612328 0.693073 O\n0.693073 0.514781 0.612328 O\n0.080745 0.887672 0.402453 O\n0.985219 0.806927 0.887672 O\n0.080745 0.693073 0.678292 O\n0.387672 0.306927 0.485219 O\n0.612328 0.419255 0.097547 O\n0.097547 0.612328 0.419255 O\n0.693073 0.678292 0.080745 O\n0.678292 0.097547 0.985219 O\n0.485219 0.597547 0.178292 O\n0.178292 0.485219 0.597547 O\n0.193073 0.112328 0.014781 O\n0.580745 0.902453 0.387672 O\n0.112328 0.597547 0.919255 O\n0.321708 0.919255 0.306927 O\n0.178292 0.193073 0.580745 O\n0.597547 0.178292 0.485219 O\n0.321708 0.902453 0.014781 O\n0.306927 0.321708 0.919255 O\n0.902453 0.387672 0.580745 O\n0.112328 0.014781 0.193073 O\n0.387672 0.580745 0.902453 O\n0.919255 0.306927 0.321708 O\n0.014781 0.193073 0.112328 O\n0.919255 0.112328 0.597547 O\n0.306927 0.485219 0.387672 O\n0.485219 0.387672 0.306927 O\n0.193073 0.580745 0.178292 O\n0.014781 0.321708 0.902453 O\n0.902453 0.014781 0.321708 O\n0.597547 0.919255 0.112328 O\n0.580745 0.178292 0.193073 O\n0.887672 0.985219 0.806927 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ge-Na-Ni-O",
"density": 4.439193866726151,
"density_atomic": 0.08966910729065079,
"volume": 892.1690247310075,
"volume_molar": 6.715959310802561,
"formula_full": "Na12 Ni8 Ge12 O48",
"formula_reduced": "Na3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -478.32277977,
"energy_per_atom": -5.9790347471250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.01877977,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6154433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.604000Z",
"spacegroup": 230
}
]
}