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=nsites&page=10195",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10193",
"results": [
{
"id": "mp-1205126",
"created_at": "2022-09-04T14:43:52.329020Z",
"structure_string": "Ba9 Pr6 Br34\n1.0\n-6.021133 6.021133 11.518488\n6.021133 -6.021133 11.518488\n6.021133 6.021133 -11.518488\nBa Pr Br\n9 6 34\ndirect\n0.000000 0.000000 0.000000 Ba\n0.158620 0.705039 0.179354 Ba\n0.525685 0.979266 0.820646 Ba\n0.979266 0.158620 0.453581 Ba\n0.705039 0.525685 0.546419 Ba\n0.841380 0.294961 0.820646 Ba\n0.474315 0.020734 0.179354 Ba\n0.020734 0.841380 0.546419 Ba\n0.294961 0.474315 0.453581 Ba\n0.687601 0.687601 0.000000 Pr\n0.312399 0.312399 0.000000 Pr\n0.178218 0.608027 0.786246 Pr\n0.821782 0.391973 0.213754 Pr\n0.391973 0.178218 0.570191 Pr\n0.608027 0.821782 0.429809 Pr\n0.921833 0.421833 0.500000 Br\n0.421833 0.921833 0.500000 Br\n0.078167 0.578167 0.500000 Br\n0.578167 0.078167 0.500000 Br\n0.750000 0.250000 0.500000 Br\n0.250000 0.750000 0.500000 Br\n0.004006 0.708001 0.873591 Br\n0.834410 0.130415 0.126409 Br\n0.130415 0.004006 0.296004 Br\n0.708001 0.834410 0.703996 Br\n0.995994 0.291999 0.126409 Br\n0.165590 0.869585 0.873591 Br\n0.869585 0.995994 0.703996 Br\n0.291999 0.165590 0.296004 Br\n0.954759 0.851012 0.284913 Br\n0.566099 0.669846 0.715087 Br\n0.669846 0.954759 0.103747 Br\n0.851012 0.566099 0.896253 Br\n0.045241 0.148988 0.715087 Br\n0.433901 0.330154 0.284913 Br\n0.330154 0.045241 0.896253 Br\n0.148988 0.433901 0.103747 Br\n0.357223 0.781753 0.138977 Br\n0.642777 0.218247 0.861023 Br\n0.218247 0.357223 0.575470 Br\n0.781753 0.642777 0.424530 Br\n0.550441 0.411183 0.716832 Br\n0.694351 0.833609 0.283168 Br\n0.833609 0.550441 0.139258 Br\n0.411183 0.694351 0.860742 Br\n0.449559 0.588817 0.283168 Br\n0.305649 0.166391 0.716832 Br\n0.166391 0.449559 0.860742 Br\n0.588817 0.305649 0.139258 Br\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Pr",
"Br"
],
"chemical_system": "Ba-Br-Pr",
"density": 4.769894133171995,
"density_atomic": 0.029334870391121898,
"volume": 1670.3670187283217,
"volume_molar": 20.528949607435734,
"formula_full": "Ba9 Pr6 Br34",
"formula_reduced": "Ba9Pr6Br34",
"formula_anonymous": "A6B9C34",
"energy": -219.79731157,
"energy_per_atom": -4.485659419795918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.64131157,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9610129,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.662000Z",
"spacegroup": 87
},
{
"id": "mp-1044157",
"created_at": "2022-09-04T14:43:54.144773Z",
"structure_string": "Y4 Si2 Sn13 Sb2 O28\n1.0\n13.785738 3.145336 0.000000\n-13.785738 3.145336 0.000000\n0.000000 2.427880 9.500541\nY Si Sn Sb O\n4 2 13 2 28\ndirect\n0.057387 0.476497 0.643440 Y\n0.523503 0.942613 0.356560 Y\n0.942613 0.523503 0.356560 Y\n0.476497 0.057387 0.643440 Y\n0.169326 0.169326 0.285940 Si\n0.830674 0.830674 0.714060 Si\n0.883148 0.625632 0.659201 Sn\n0.657576 0.802099 0.335467 Sn\n0.374368 0.116852 0.340799 Sn\n0.116852 0.374368 0.340799 Sn\n0.342424 0.197901 0.664533 Sn\n0.299574 0.700426 0.000000 Sn\n0.197901 0.342424 0.664533 Sn\n0.000000 0.000000 0.000000 Sn\n0.430312 0.569688 0.000000 Sn\n0.802099 0.657576 0.335467 Sn\n0.625632 0.883148 0.659201 Sn\n0.569688 0.430312 0.000000 Sn\n0.700426 0.299574 0.000000 Sn\n0.856718 0.143282 0.000000 Sb\n0.143282 0.856718 0.000000 Sb\n0.761600 0.037693 0.385714 O\n0.161530 0.606913 0.388751 O\n0.913196 0.913196 0.264557 O\n0.332634 0.332634 0.122936 O\n0.838470 0.393087 0.611249 O\n0.238400 0.962307 0.614286 O\n0.995734 0.612932 0.124823 O\n0.004266 0.387068 0.875177 O\n0.667366 0.667366 0.877064 O\n0.084549 0.256247 0.887052 O\n0.146451 0.248172 0.363301 O\n0.962307 0.238400 0.614286 O\n0.387068 0.004266 0.875177 O\n0.743753 0.915451 0.112948 O\n0.751828 0.853549 0.636699 O\n0.086804 0.086804 0.735443 O\n0.256247 0.084549 0.887052 O\n0.915451 0.743753 0.112948 O\n0.612932 0.995734 0.124823 O\n0.097695 0.386635 0.110889 O\n0.902305 0.613365 0.889111 O\n0.248172 0.146451 0.363301 O\n0.386635 0.097695 0.110889 O\n0.606913 0.161530 0.388751 O\n0.853549 0.751828 0.636699 O\n0.613365 0.902305 0.889111 O\n0.037693 0.761600 0.385714 O\n0.393087 0.838470 0.611249 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Y",
"Si",
"Sn",
"Sb",
"O"
],
"chemical_system": "O-Sb-Si-Sn-Y",
"density": 5.333964570715395,
"density_atomic": 0.05947311442266024,
"volume": 823.9016987032074,
"volume_molar": 10.125820412232294,
"formula_full": "Y4 Si2 Sn13 Sb2 O28",
"formula_reduced": "Y4Si2Sn13(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -342.98267504,
"energy_per_atom": -6.999646429387755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.74667504,
"band_gap": 1.3434999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.118000Z",
"spacegroup": 12
},
{
"id": "mp-1044336",
"created_at": "2022-09-04T14:43:53.551113Z",
"structure_string": "Al4 Cu13 Si2 Sb2 O28\n1.0\n11.494639 2.738013 0.000000\n-11.494639 2.738013 0.000000\n0.000000 1.506225 8.420227\nAl Cu Si Sb O\n4 13 2 2 28\ndirect\n0.499434 0.930970 0.332085 Al\n0.069030 0.500566 0.667915 Al\n0.500566 0.069030 0.667915 Al\n0.930970 0.499434 0.332085 Al\n0.364915 0.080015 0.360365 Cu\n0.200379 0.342039 0.645040 Cu\n0.919985 0.635085 0.639635 Cu\n0.635085 0.919985 0.639635 Cu\n0.799621 0.657961 0.354960 Cu\n0.289392 0.710608 0.000000 Cu\n0.657961 0.799621 0.354960 Cu\n0.000000 0.000000 0.000000 Cu\n0.426102 0.573898 0.000000 Cu\n0.342039 0.200379 0.645040 Cu\n0.080015 0.364915 0.360365 Cu\n0.573898 0.426102 0.000000 Cu\n0.710608 0.289392 0.000000 Cu\n0.772021 0.772021 0.685648 Si\n0.227979 0.227979 0.314352 Si\n0.858404 0.141596 0.000000 Sb\n0.141596 0.858404 0.000000 Sb\n0.027107 0.327867 0.596037 O\n0.383898 0.835752 0.633599 O\n0.075118 0.075118 0.648521 O\n0.695678 0.695678 0.883497 O\n0.616102 0.164248 0.366401 O\n0.972893 0.672133 0.403963 O\n0.414397 0.006232 0.881966 O\n0.585603 0.993768 0.118034 O\n0.304322 0.304322 0.116503 O\n0.721162 0.873688 0.119431 O\n0.599612 0.720789 0.613585 O\n0.672133 0.972893 0.403963 O\n0.993768 0.585603 0.118034 O\n0.126312 0.278838 0.880569 O\n0.279211 0.400388 0.386415 O\n0.924882 0.924882 0.351479 O\n0.873688 0.721162 0.119431 O\n0.278838 0.126312 0.880569 O\n0.006232 0.414397 0.881966 O\n0.582847 0.867378 0.870656 O\n0.417153 0.132622 0.129344 O\n0.720789 0.599612 0.613585 O\n0.867378 0.582847 0.870656 O\n0.835752 0.383898 0.633599 O\n0.400388 0.279211 0.386415 O\n0.132622 0.417153 0.129344 O\n0.327867 0.027107 0.596037 O\n0.164248 0.616102 0.366401 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Al",
"Cu",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-Cu-O-Sb-Si",
"density": 5.26881025963975,
"density_atomic": 0.0924509636649342,
"volume": 530.0107003490895,
"volume_molar": 6.513875595527343,
"formula_full": "Al4 Cu13 Si2 Sb2 O28",
"formula_reduced": "Al4Cu13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -312.32865571,
"energy_per_atom": -6.3740541981632655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.09265571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.7875775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.901000Z",
"spacegroup": 12
},
{
"id": "mp-1044807",
"created_at": "2022-09-04T14:43:54.586032Z",
"structure_string": "Y4 Cr13 Si2 Sb2 O28\n1.0\n12.480711 2.944839 0.000000\n-12.480711 2.944839 0.000000\n0.000000 1.605504 8.680803\nY Cr Si Sb O\n4 13 2 2 28\ndirect\n0.507698 0.922476 0.340843 Y\n0.077524 0.492302 0.659157 Y\n0.492302 0.077524 0.659157 Y\n0.922476 0.507698 0.340843 Y\n0.369574 0.106232 0.361059 Cr\n0.218399 0.335430 0.654318 Cr\n0.893768 0.630426 0.638941 Cr\n0.630426 0.893768 0.638941 Cr\n0.781601 0.664570 0.345682 Cr\n0.294412 0.705588 0.000000 Cr\n0.664570 0.781601 0.345682 Cr\n0.000000 0.000000 0.000000 Cr\n0.431828 0.568172 0.000000 Cr\n0.335430 0.218399 0.654318 Cr\n0.106232 0.369574 0.361059 Cr\n0.568172 0.431828 0.000000 Cr\n0.705588 0.294412 0.000000 Cr\n0.752931 0.752931 0.684928 Si\n0.247069 0.247069 0.315072 Si\n0.862437 0.137563 0.000000 Sb\n0.137563 0.862437 0.000000 Sb\n0.024292 0.285235 0.604434 O\n0.450370 0.872727 0.617587 O\n0.035521 0.035521 0.659788 O\n0.649695 0.649695 0.870133 O\n0.549630 0.127273 0.382413 O\n0.975708 0.714765 0.395566 O\n0.414162 0.999866 0.905133 O\n0.585838 0.000134 0.094867 O\n0.350305 0.350305 0.129867 O\n0.709635 0.833906 0.117220 O\n0.605857 0.711233 0.599310 O\n0.714765 0.975708 0.395566 O\n0.000134 0.585838 0.094867 O\n0.166094 0.290365 0.882780 O\n0.288767 0.394143 0.400690 O\n0.964479 0.964479 0.340212 O\n0.833906 0.709635 0.117220 O\n0.290365 0.166094 0.882780 O\n0.999866 0.414162 0.905133 O\n0.549448 0.806354 0.873118 O\n0.450552 0.193646 0.126882 O\n0.711233 0.605857 0.599310 O\n0.806354 0.549448 0.873118 O\n0.872727 0.450370 0.617587 O\n0.394143 0.288767 0.400690 O\n0.193646 0.450552 0.126882 O\n0.285235 0.024292 0.604434 O\n0.127273 0.549630 0.382413 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Y",
"Cr",
"Si",
"Sb",
"O"
],
"chemical_system": "Cr-O-Sb-Si-Y",
"density": 4.630144406003776,
"density_atomic": 0.0767901119695161,
"volume": 638.1029893464912,
"volume_molar": 7.842338818819083,
"formula_full": "Y4 Cr13 Si2 Sb2 O28",
"formula_reduced": "Y4Cr13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -427.43264138,
"energy_per_atom": -8.723115130204082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.20964138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0003232,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.157000Z",
"spacegroup": 12
},
{
"id": "mp-773026",
"created_at": "2022-09-04T14:43:34.172818Z",
"structure_string": "Ti12 Fe5 O32\n1.0\n5.964928 -5.974273 0.000000\n5.964928 5.974273 0.000000\n-0.018705 0.000000 8.442272\nTi Fe O\n12 5 32\ndirect\n0.850217 0.884376 0.381012 Ti\n0.122053 0.863448 0.634527 Ti\n0.381012 0.850217 0.884376 Ti\n0.863448 0.634527 0.122053 Ti\n0.615304 0.631747 0.355486 Ti\n0.355486 0.615304 0.631747 Ti\n0.145342 0.390252 0.129832 Ti\n0.884376 0.381012 0.850217 Ti\n0.631747 0.355486 0.615304 Ti\n0.129832 0.145342 0.390252 Ti\n0.390252 0.129832 0.145342 Ti\n0.634527 0.122053 0.863448 Ti\n0.244709 0.756427 0.260157 Fe\n0.740943 0.740943 0.740943 Fe\n0.756427 0.260157 0.244709 Fe\n0.260157 0.244709 0.756427 Fe\n0.005009 0.005009 0.005009 Fe\n0.612358 0.886264 0.859076 O\n0.112336 0.888351 0.393727 O\n0.351767 0.887782 0.109640 O\n0.886264 0.859076 0.612358 O\n0.134603 0.892854 0.860231 O\n0.641431 0.858002 0.381145 O\n0.351715 0.854991 0.650465 O\n0.892854 0.860231 0.134603 O\n0.381145 0.641431 0.858002 O\n0.854991 0.650465 0.351715 O\n0.141959 0.643656 0.619321 O\n0.643656 0.619321 0.141959 O\n0.388279 0.643438 0.391197 O\n0.859076 0.612358 0.886264 O\n0.610621 0.610621 0.610621 O\n0.114603 0.613198 0.141680 O\n0.391197 0.388279 0.643438 O\n0.888351 0.393727 0.112336 O\n0.643438 0.391197 0.388279 O\n0.109640 0.351767 0.887782 O\n0.858002 0.381145 0.641431 O\n0.353776 0.349775 0.119083 O\n0.650465 0.351715 0.854991 O\n0.119083 0.353776 0.349775 O\n0.619321 0.141959 0.643656 O\n0.134408 0.134408 0.134408 O\n0.860231 0.134603 0.892854 O\n0.349775 0.119083 0.353776 O\n0.613198 0.141680 0.114603 O\n0.141680 0.114603 0.613198 O\n0.393727 0.112336 0.888351 O\n0.887782 0.109640 0.351767 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 3.7687394692473024,
"density_atomic": 0.08143600751777628,
"volume": 601.6994385352698,
"volume_molar": 7.394936151168087,
"formula_full": "Ti12 Fe5 O32",
"formula_reduced": "Ti12Fe5O32",
"formula_anonymous": "A5B12C32",
"energy": -437.52695139,
"energy_per_atom": -8.929121456938775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.26295139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.938696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.033000Z",
"spacegroup": 146
},
{
"id": "mp-767765",
"created_at": "2022-09-04T14:43:23.059832Z",
"structure_string": "Li34 Sb8 S7\n1.0\n-4.842481 4.842481 9.604818\n4.842481 -4.842481 9.604818\n4.842481 4.842481 -9.604818\nLi Sb S\n34 8 7\ndirect\n0.730528 0.009864 0.883850 Li\n0.009864 0.126013 0.279335 Li\n0.359550 0.222457 0.582007 Li\n0.448657 0.150809 0.849865 Li\n0.154163 0.044725 0.715915 Li\n0.777543 0.359550 0.137093 Li\n0.438248 0.154163 0.109437 Li\n0.150809 0.300944 0.702152 Li\n0.569571 0.069571 0.500000 Li\n0.930429 0.430429 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.598792 0.448657 0.297848 Li\n0.873987 0.153322 0.883850 Li\n0.044725 0.328810 0.890563 Li\n0.222457 0.640450 0.862907 Li\n0.328810 0.438248 0.284085 Li\n0.153322 0.269472 0.279335 Li\n0.300944 0.598792 0.150135 Li\n0.640450 0.777543 0.417993 Li\n0.699056 0.401208 0.849865 Li\n0.846678 0.730528 0.720665 Li\n0.671190 0.561752 0.715915 Li\n0.955275 0.671190 0.109437 Li\n0.126013 0.846678 0.116150 Li\n0.401208 0.551343 0.702152 Li\n0.430429 0.930429 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.069571 0.569571 0.500000 Li\n0.849191 0.699056 0.297848 Li\n0.561752 0.845837 0.890563 Li\n0.845837 0.955275 0.284085 Li\n0.551343 0.849191 0.150135 Li\n0.990136 0.873987 0.720665 Li\n0.269472 0.990136 0.116150 Li\n0.718293 0.155515 0.186795 Sb\n0.844485 0.031280 0.562778 Sb\n0.468502 0.281707 0.437222 Sb\n0.968720 0.531498 0.813205 Sb\n0.031280 0.468502 0.186795 Sb\n0.531498 0.718293 0.562778 Sb\n0.155515 0.968720 0.437222 Sb\n0.281707 0.844485 0.813205 Sb\n0.000000 0.000000 0.000000 S\n0.607162 0.184053 0.791215 S\n0.184053 0.392838 0.576891 S\n0.317107 0.317107 0.000000 S\n0.815947 0.607162 0.423109 S\n0.392838 0.815947 0.208785 S\n0.682893 0.682893 0.000000 S\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.6440730383514524,
"density_atomic": 0.05438900301678268,
"volume": 900.9174149575824,
"volume_molar": 11.072349971448757,
"formula_full": "Li34 Sb8 S7",
"formula_reduced": "Li34Sb8S7",
"formula_anonymous": "A7B8C34",
"energy": -173.59660424999998,
"energy_per_atom": -3.5427878418367342,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.53960425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.187000Z",
"spacegroup": 87
},
{
"id": "mp-676252",
"created_at": "2022-09-04T14:43:34.254561Z",
"structure_string": "Li9 Ru10 O30\n1.0\n7.980283 0.000000 0.000000\n3.528952 8.484667 0.000000\n2.528458 0.572035 9.215837\nLi Ru O\n9 10 30\ndirect\n0.596819 0.700952 0.601755 Li\n0.195702 0.901304 0.205191 Li\n0.804298 0.098696 0.794809 Li\n0.403181 0.299048 0.398245 Li\n0.702721 0.898580 0.201493 Li\n0.000000 0.500000 0.000000 Li\n0.297279 0.101420 0.798507 Li\n0.898460 0.303233 0.400246 Li\n0.101540 0.696767 0.599754 Li\n0.783626 0.770846 0.809841 Ru\n0.387326 0.966663 0.411272 Ru\n0.016902 0.831277 0.987141 Ru\n0.983098 0.168723 0.012859 Ru\n0.612674 0.033337 0.588728 Ru\n0.581116 0.373764 0.611748 Ru\n0.216374 0.229154 0.190159 Ru\n0.206233 0.565266 0.193908 Ru\n0.793767 0.434734 0.806092 Ru\n0.418884 0.626236 0.388252 Ru\n0.798513 0.819645 0.599248 O\n0.995451 0.844901 0.785841 O\n0.231659 0.841518 0.431520 O\n0.573125 0.753190 0.374169 O\n0.399881 0.014819 0.200918 O\n0.597887 0.043481 0.386698 O\n0.802040 0.761337 0.011493 O\n0.011629 0.778162 0.196727 O\n0.827319 0.043412 0.037563 O\n0.172681 0.956588 0.962437 O\n0.988371 0.221838 0.803273 O\n0.197960 0.238663 0.988507 O\n0.402113 0.956519 0.613302 O\n0.600119 0.985181 0.799082 O\n0.426875 0.246810 0.625831 O\n0.768341 0.158482 0.568480 O\n0.610175 0.417120 0.395291 O\n0.783933 0.450303 0.598155 O\n0.004549 0.155099 0.214159 O\n0.201487 0.180355 0.400752 O\n0.037337 0.445564 0.225451 O\n0.374575 0.348316 0.166610 O\n0.196349 0.621631 0.991570 O\n0.398995 0.646510 0.190186 O\n0.601005 0.353490 0.809814 O\n0.803651 0.378369 0.008430 O\n0.625425 0.651684 0.833390 O\n0.962663 0.554436 0.774549 O\n0.216067 0.549697 0.401845 O\n0.389825 0.582880 0.604709 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru",
"density": 4.133090343326181,
"density_atomic": 0.0785250461587775,
"volume": 624.0047271149906,
"volume_molar": 7.669070003248698,
"formula_full": "Li9 Ru10 O30",
"formula_reduced": "Li9(RuO3)10",
"formula_anonymous": "A9B10C30",
"energy": -335.13324912,
"energy_per_atom": -6.83945406367347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.52324912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4084562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.624000Z",
"spacegroup": 2
},
{
"id": "mp-1233395",
"created_at": "2022-09-04T14:47:27.300307Z",
"structure_string": "Rb4 Mg1 H12 Se8 O24\n1.0\n-6.260948 0.051758 0.009428\n0.010748 0.008975 -6.294419\n0.183553 -22.017660 0.033537\nRb Mg H Se O\n4 1 12 8 24\ndirect\n0.279825 0.252804 0.382260 Rb\n0.207264 0.251241 0.618347 Rb\n0.770305 0.771101 0.120598 Rb\n0.718916 0.772319 0.879600 Rb\n0.231893 0.643778 0.997756 Mg\n0.220143 0.996556 0.050252 H\n0.247501 0.997840 0.948138 H\n0.797995 0.948326 0.448740 H\n0.697980 0.951234 0.552456 H\n0.978885 0.467387 0.261567 H\n0.512042 0.466821 0.738255 H\n0.479463 0.553149 0.239878 H\n0.012699 0.550318 0.760172 H\n0.597422 0.284717 0.136087 H\n0.886107 0.287483 0.862309 H\n0.101560 0.729269 0.364836 H\n0.391047 0.729922 0.635196 H\n0.226347 0.309124 0.120477 Se\n0.259110 0.309633 0.877729 Se\n0.730213 0.689106 0.376827 Se\n0.762231 0.689923 0.623611 Se\n0.728232 0.178351 0.256038 Se\n0.758725 0.175154 0.743590 Se\n0.231911 0.841398 0.245518 Se\n0.259818 0.840117 0.754565 Se\n0.184351 0.038969 0.094771 O\n0.294120 0.040453 0.904411 O\n0.691670 0.949702 0.415539 O\n0.804008 0.951151 0.585682 O\n0.515618 0.335309 0.271345 O\n0.976793 0.327715 0.730033 O\n0.019112 0.681332 0.229442 O\n0.470708 0.679237 0.770748 O\n0.499486 0.345602 0.101021 O\n0.985996 0.351670 0.896713 O\n0.006984 0.666321 0.398857 O\n0.485863 0.667891 0.601110 O\n0.761432 0.195807 0.179207 O\n0.721596 0.192580 0.820297 O\n0.270418 0.824477 0.322448 O\n0.222337 0.823307 0.677606 O\n0.116271 0.464981 0.065900 O\n0.369423 0.467395 0.932261 O\n0.620366 0.516559 0.422403 O\n0.871936 0.517982 0.577735 O\n0.953892 0.328123 0.285567 O\n0.538395 0.329108 0.713455 O\n0.456947 0.694517 0.216801 O\n0.032975 0.693575 0.782585 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Rb-Se",
"density": 2.6678251964290065,
"density_atomic": 0.05647564266061334,
"volume": 867.6306756606964,
"volume_molar": 10.663253176576776,
"formula_full": "Rb4 Mg1 H12 Se8 O24",
"formula_reduced": "Rb4MgH12(SeO3)8",
"formula_anonymous": "AB4C8D12E24",
"energy": -257.89524453,
"energy_per_atom": -5.263168255714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.40724453,
"band_gap": 1.3864,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.056000Z",
"spacegroup": 1
},
{
"id": "mp-1195008",
"created_at": "2022-09-04T14:47:15.820960Z",
"structure_string": "Dy15 Fe8 C26\n1.0\n0.000376 0.000676 -5.142771\n-5.962469 -10.321314 0.001789\n-5.958866 10.319235 -0.000919\nDy Fe C\n15 8 26\ndirect\n0.253631 0.115875 0.712224 Dy\n0.253636 0.287695 0.403552 Dy\n0.253668 0.596287 0.884133 Dy\n0.746355 0.884121 0.596323 Dy\n0.746310 0.403705 0.287832 Dy\n0.746402 0.712313 0.115868 Dy\n0.242719 0.631077 0.486300 Dy\n0.242702 0.513705 0.144688 Dy\n0.242695 0.855435 0.368918 Dy\n0.757287 0.368934 0.855285 Dy\n0.757315 0.144572 0.513470 Dy\n0.757292 0.486237 0.630969 Dy\n0.499989 0.833073 0.833165 Dy\n0.500044 0.166970 0.000078 Dy\n0.499963 0.999995 0.167242 Dy\n0.000000 0.741778 0.741864 Fe\n0.000024 0.258184 0.000191 Fe\n0.999963 0.000101 0.258089 Fe\n0.999960 0.129348 0.129426 Fe\n0.000171 0.870610 0.000149 Fe\n0.999876 0.000070 0.870578 Fe\n0.267447 0.333321 0.666600 Fe\n0.732554 0.666661 0.333272 Fe\n0.228876 0.319248 0.920193 C\n0.229118 0.079796 0.399135 C\n0.228828 0.600840 0.680705 C\n0.771222 0.680737 0.600893 C\n0.771090 0.399172 0.079837 C\n0.770868 0.920204 0.319285 C\n0.258798 0.358944 0.831927 C\n0.258709 0.168210 0.527037 C\n0.258806 0.472977 0.641032 C\n0.741137 0.641011 0.472958 C\n0.741243 0.527020 0.168096 C\n0.741297 0.831808 0.358830 C\n0.175571 0.881281 0.701309 C\n0.175581 0.298712 0.180073 C\n0.175625 0.819914 0.118523 C\n0.824372 0.118592 0.819922 C\n0.824322 0.180084 0.298681 C\n0.824559 0.701335 0.881303 C\n0.234629 0.875259 0.584481 C\n0.234576 0.415528 0.290757 C\n0.234681 0.709310 0.124825 C\n0.765292 0.124782 0.709229 C\n0.765426 0.290733 0.415539 C\n0.765376 0.584542 0.875242 C\n0.222548 0.999982 0.999966 C\n0.777444 0.999911 0.000009 C\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"C"
],
"chemical_system": "C-Dy-Fe",
"density": 8.389106193852422,
"density_atomic": 0.07744310829771622,
"volume": 632.7225375772398,
"volume_molar": 7.7762126190092395,
"formula_full": "Dy15 Fe8 C26",
"formula_reduced": "Dy15(Fe4C13)2",
"formula_anonymous": "A8B15C26",
"energy": -389.61575018,
"energy_per_atom": -7.951341840408164,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.61575018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8592385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.776000Z",
"spacegroup": 150
},
{
"id": "mp-1044864",
"created_at": "2022-09-04T14:47:56.279449Z",
"structure_string": "Al4 Cr13 Si2 Sb2 O28\n1.0\n11.762593 2.878213 0.000000\n-11.762593 2.878213 0.000000\n0.000000 1.697237 8.523352\nAl Cr Si Sb O\n4 13 2 2 28\ndirect\n0.071721 0.509880 0.665197 Al\n0.490120 0.928279 0.334803 Al\n0.928279 0.490120 0.334803 Al\n0.509880 0.071721 0.665197 Al\n0.894497 0.606025 0.636754 Cr\n0.668170 0.806635 0.349719 Cr\n0.393975 0.105503 0.363246 Cr\n0.105503 0.393975 0.363246 Cr\n0.331830 0.193365 0.650281 Cr\n0.284961 0.715039 0.000000 Cr\n0.193365 0.331830 0.650281 Cr\n0.000000 0.000000 0.000000 Cr\n0.426384 0.573616 0.000000 Cr\n0.806635 0.668170 0.349719 Cr\n0.606025 0.894497 0.636754 Cr\n0.573616 0.426384 0.000000 Cr\n0.715039 0.284961 0.000000 Cr\n0.236660 0.236660 0.320824 Si\n0.763340 0.763340 0.679176 Si\n0.859853 0.140147 0.000000 Sb\n0.140147 0.859853 0.000000 Sb\n0.663029 0.968808 0.393134 O\n0.171541 0.624081 0.374088 O\n0.951114 0.951114 0.335572 O\n0.354498 0.354498 0.130869 O\n0.828459 0.375919 0.625912 O\n0.336971 0.031192 0.606866 O\n0.995764 0.554992 0.121347 O\n0.004236 0.445008 0.878653 O\n0.645502 0.645502 0.869131 O\n0.147517 0.287120 0.891299 O\n0.261835 0.380680 0.401206 O\n0.031192 0.336971 0.606866 O\n0.445008 0.004236 0.878653 O\n0.712880 0.852483 0.108701 O\n0.619320 0.738165 0.598794 O\n0.048886 0.048886 0.664428 O\n0.287120 0.147517 0.891299 O\n0.852483 0.712880 0.108701 O\n0.554992 0.995764 0.121347 O\n0.188194 0.473204 0.121922 O\n0.811806 0.526796 0.878078 O\n0.380680 0.261835 0.401206 O\n0.473204 0.188194 0.121922 O\n0.624081 0.171541 0.374088 O\n0.738165 0.619320 0.598794 O\n0.526796 0.811806 0.878078 O\n0.968808 0.663029 0.393134 O\n0.375919 0.828459 0.625912 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Al",
"Cr",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-Cr-O-Sb-Si",
"density": 4.40670276866139,
"density_atomic": 0.08490429483440216,
"volume": 577.1203929738759,
"volume_molar": 7.092857636643258,
"formula_full": "Al4 Cr13 Si2 Sb2 O28",
"formula_reduced": "Al4Cr13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -416.03040799,
"energy_per_atom": -8.490416489591837,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.80740799,
"band_gap": 0.6445999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9985402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.943000Z",
"spacegroup": 12
},
{
"id": "mp-36002",
"created_at": "2022-09-04T14:46:19.492246Z",
"structure_string": "K9 Ta10 O30\n1.0\n8.997550 0.000000 0.000000\n-3.599705 8.246786 0.000000\n-1.800069 -0.786235 8.781078\nK Ta O\n9 10 30\ndirect\n0.499880 0.399285 0.699769 K\n0.500012 0.800105 0.899180 K\n0.000020 0.600520 0.800304 K\n0.499988 0.199895 0.100820 K\n0.000000 0.000000 0.000000 K\n0.999980 0.399480 0.199696 K\n0.500120 0.600715 0.300231 K\n0.000527 0.799804 0.400202 K\n0.999473 0.200196 0.599798 K\n0.747850 0.801539 0.647946 Ta\n0.746664 0.197111 0.846897 Ta\n0.251190 0.998974 0.747914 Ta\n0.750928 0.600344 0.050205 Ta\n0.249072 0.399656 0.949795 Ta\n0.748810 0.001026 0.252086 Ta\n0.253336 0.802889 0.153103 Ta\n0.748187 0.396913 0.451210 Ta\n0.252150 0.198461 0.352054 Ta\n0.251813 0.603087 0.548790 Ta\n0.752023 0.999987 0.751989 O\n0.499937 0.100801 0.802406 O\n0.000058 0.900140 0.699805 O\n0.752017 0.302384 0.651301 O\n0.749877 0.399854 0.949807 O\n0.250179 0.200023 0.849869 O\n0.500000 0.500000 0.000000 O\n0.749895 0.700121 0.849909 O\n0.250144 0.500204 0.749944 O\n0.999817 0.299884 0.899816 O\n0.749821 0.799977 0.150131 O\n0.250123 0.600146 0.050193 O\n0.500063 0.899199 0.197594 O\n0.000183 0.700116 0.100184 O\n0.749719 0.099891 0.049918 O\n0.250281 0.900109 0.950082 O\n0.751938 0.201628 0.348816 O\n0.247977 0.000013 0.248011 O\n0.499985 0.302399 0.399178 O\n0.749856 0.499796 0.250056 O\n0.999942 0.099860 0.300195 O\n0.250105 0.299879 0.150091 O\n0.749758 0.599932 0.549953 O\n0.250242 0.400068 0.450047 O\n0.000000 0.500000 0.500000 O\n0.500015 0.697601 0.600822 O\n0.751957 0.899201 0.449521 O\n0.247983 0.697616 0.348699 O\n0.248062 0.798372 0.651184 O\n0.248043 0.100799 0.550479 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"K",
"Ta",
"O"
],
"chemical_system": "K-O-Ta",
"density": 6.731587285481775,
"density_atomic": 0.07520370746973216,
"volume": 651.5636216435396,
"volume_molar": 8.00777110945465,
"formula_full": "K9 Ta10 O30",
"formula_reduced": "K9Ta10O30",
"formula_anonymous": "A9B10C30",
"energy": -426.79454941,
"energy_per_atom": -8.710092845102041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.18454941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9466473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.944000Z",
"spacegroup": 2
},
{
"id": "mp-1214578",
"created_at": "2022-09-04T14:46:20.447813Z",
"structure_string": "Ba1 Na4 Ti2 Si12 O30\n1.0\n8.722646 5.101972 0.000000\n-8.722646 5.101972 0.000000\n0.000000 0.485637 7.369076\nBa Na Ti Si O\n1 4 2 12 30\ndirect\n0.500000 0.500000 0.500000 Ba\n0.767247 0.232753 0.000000 Na\n0.232753 0.767247 0.000000 Na\n0.775636 0.775636 0.015810 Na\n0.224364 0.224364 0.984190 Na\n0.583629 0.416371 0.000000 Ti\n0.416371 0.583629 0.000000 Ti\n0.426070 0.085664 0.263817 Si\n0.573930 0.914336 0.736183 Si\n0.914336 0.573930 0.736183 Si\n0.085664 0.426070 0.263817 Si\n0.563577 0.872232 0.313341 Si\n0.436423 0.127768 0.686659 Si\n0.127768 0.436423 0.686659 Si\n0.872232 0.563577 0.313341 Si\n0.906039 0.080183 0.283859 Si\n0.093961 0.919817 0.716141 Si\n0.919817 0.093961 0.716141 Si\n0.080183 0.906039 0.283859 Si\n0.917415 0.082585 0.500000 O\n0.082585 0.917415 0.500000 O\n0.550387 0.210161 0.124275 O\n0.449613 0.789839 0.875725 O\n0.789839 0.449613 0.875725 O\n0.210161 0.550387 0.124275 O\n0.731730 0.020036 0.230363 O\n0.268270 0.979964 0.769637 O\n0.979964 0.268270 0.769637 O\n0.020036 0.731730 0.230363 O\n0.534437 0.719820 0.223513 O\n0.465563 0.280180 0.776487 O\n0.280180 0.465563 0.776487 O\n0.719820 0.534437 0.223513 O\n0.437794 0.928378 0.286763 O\n0.562206 0.071622 0.713237 O\n0.071622 0.562206 0.713237 O\n0.928378 0.437794 0.286763 O\n0.578444 0.850870 0.533898 O\n0.421556 0.149130 0.466102 O\n0.149130 0.421556 0.466102 O\n0.850870 0.578444 0.533898 O\n0.248711 0.018898 0.188863 O\n0.751289 0.981102 0.811137 O\n0.981102 0.751289 0.811137 O\n0.018898 0.248711 0.188863 O\n0.409530 0.409530 0.127896 O\n0.590470 0.590470 0.872104 O\n0.962927 0.962927 0.207205 O\n0.037073 0.037073 0.792795 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Si-Ti",
"density": 2.8913224560686057,
"density_atomic": 0.07470793470184553,
"volume": 655.887493016047,
"volume_molar": 8.06091184829827,
"formula_full": "Ba1 Na4 Ti2 Si12 O30",
"formula_reduced": "BaNa4Ti2(Si2O5)6",
"formula_anonymous": "AB2C4D12E30",
"energy": -389.20966143,
"energy_per_atom": -7.943054314897958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.59966143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8811601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.075000Z",
"spacegroup": 12
}
]
}