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_gap_direct&page=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12164",
"results": [
{
"id": "mp-560925",
"created_at": "2022-09-04T14:40:01.842674Z",
"structure_string": "Na10 Fe6 F28\n1.0\n7.428808 0.000000 0.000000\n0.000000 7.528727 0.000000\n0.000000 7.345847 10.578188\nNa Fe F\n10 6 28\ndirect\n0.698452 0.994389 0.247480 Na\n0.801548 0.994389 0.747480 Na\n0.301548 0.005611 0.752520 Na\n0.254292 0.510775 0.261652 Na\n0.754292 0.489225 0.238348 Na\n0.245708 0.510775 0.761652 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.745708 0.489225 0.738348 Na\n0.198452 0.005611 0.252520 Na\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.291309 0.644125 0.390950 F\n0.573455 0.749421 0.502759 F\n0.337524 0.386135 0.642832 F\n0.059583 0.812490 0.175927 F\n0.208691 0.644125 0.890950 F\n0.436048 0.048757 0.128274 F\n0.837524 0.613865 0.857168 F\n0.063952 0.048757 0.628274 F\n0.791309 0.355875 0.109050 F\n0.247283 0.993350 0.946247 F\n0.936047 0.951243 0.371726 F\n0.662476 0.613865 0.357168 F\n0.994179 0.315345 0.381617 F\n0.005821 0.684655 0.618383 F\n0.073455 0.250579 0.997241 F\n0.505821 0.315345 0.881617 F\n0.559583 0.187510 0.324073 F\n0.708691 0.355875 0.609050 F\n0.440417 0.812490 0.675927 F\n0.426545 0.250579 0.497241 F\n0.752717 0.006650 0.053753 F\n0.252717 0.993350 0.446247 F\n0.494179 0.684655 0.118383 F\n0.940417 0.187510 0.824073 F\n0.926545 0.749421 0.002759 F\n0.162476 0.386135 0.142832 F\n0.563952 0.951243 0.871726 F\n0.747283 0.006650 0.553753 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Na",
"Fe",
"F"
],
"chemical_system": "F-Fe-Na",
"density": 3.0787418032735805,
"density_atomic": 0.07437050180400587,
"volume": 591.6324205523916,
"volume_molar": 8.097485715331862,
"formula_full": "Na10 Fe6 F28",
"formula_reduced": "Na5Fe3F14",
"formula_anonymous": "A3B5C14",
"energy": -242.54275056,
"energy_per_atom": -5.51233524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.07075056,
"band_gap": 3.1062000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.241000Z",
"spacegroup": 14
},
{
"id": "mp-14381",
"created_at": "2022-09-04T14:39:57.827445Z",
"structure_string": "Ca8 Mg8 V16 O56\n1.0\n14.685096 0.000000 0.000000\n0.000000 6.841902 0.000000\n0.000000 1.872848 11.283866\nCa Mg V O\n8 8 16 56\ndirect\n0.870625 0.674025 0.971019 Ca\n0.370625 0.325975 0.528981 Ca\n0.129375 0.325975 0.028981 Ca\n0.629375 0.674025 0.471019 Ca\n0.992113 0.922314 0.228112 Ca\n0.492113 0.077686 0.271888 Ca\n0.007887 0.077686 0.771888 Ca\n0.507887 0.922314 0.728112 Ca\n0.745930 0.997010 0.747160 Mg\n0.245930 0.002990 0.752840 Mg\n0.254070 0.002990 0.252840 Mg\n0.754070 0.997010 0.247160 Mg\n0.825876 0.362551 0.573892 Mg\n0.325876 0.637449 0.926108 Mg\n0.174124 0.637449 0.426108 Mg\n0.674124 0.362551 0.073892 Mg\n0.795076 0.490906 0.293181 V\n0.295076 0.509094 0.206819 V\n0.204924 0.509094 0.706819 V\n0.704924 0.490906 0.793181 V\n0.986415 0.415894 0.312721 V\n0.486415 0.584106 0.187279 V\n0.013585 0.584106 0.687279 V\n0.513585 0.415894 0.812721 V\n0.135581 0.131860 0.484089 V\n0.635581 0.868140 0.015911 V\n0.864419 0.868140 0.515911 V\n0.364419 0.131860 0.984089 V\n0.628508 0.159320 0.481185 V\n0.128508 0.840680 0.018815 V\n0.371492 0.840680 0.518815 V\n0.871492 0.159320 0.981185 V\n0.981651 0.240460 0.961517 O\n0.481651 0.759540 0.538483 O\n0.018349 0.759540 0.038483 O\n0.518349 0.240460 0.461517 O\n0.855650 0.010202 0.871612 O\n0.355650 0.989798 0.628388 O\n0.144350 0.989798 0.128388 O\n0.644350 0.010202 0.371612 O\n0.859475 0.005498 0.117384 O\n0.359475 0.994502 0.382616 O\n0.140525 0.994502 0.882616 O\n0.640525 0.005498 0.617384 O\n0.286823 0.321909 0.955707 O\n0.786823 0.678091 0.544293 O\n0.713177 0.678091 0.044293 O\n0.213177 0.321909 0.455707 O\n0.366196 0.041420 0.135037 O\n0.866196 0.958580 0.364963 O\n0.633804 0.958580 0.864963 O\n0.133804 0.041420 0.635037 O\n0.340085 0.950289 0.895934 O\n0.443480 0.612712 0.821716 O\n0.840085 0.049711 0.604066 O\n0.159915 0.950289 0.395934 O\n0.479662 0.280163 0.708502 O\n0.979662 0.719837 0.791498 O\n0.520338 0.719837 0.291498 O\n0.020338 0.280163 0.208502 O\n0.472333 0.237108 0.944757 O\n0.972333 0.762892 0.555243 O\n0.527667 0.762892 0.055243 O\n0.027667 0.237108 0.444757 O\n0.893654 0.570720 0.205089 O\n0.393654 0.429280 0.294911 O\n0.106346 0.429280 0.794911 O\n0.606346 0.570720 0.705089 O\n0.749240 0.307338 0.224471 O\n0.249240 0.692662 0.275529 O\n0.250760 0.692662 0.775529 O\n0.750760 0.307338 0.724471 O\n0.703869 0.362543 0.464681 O\n0.203869 0.637457 0.035319 O\n0.296131 0.637457 0.535319 O\n0.796131 0.362543 0.964681 O\n0.728862 0.695076 0.294476 O\n0.228862 0.304924 0.205524 O\n0.271138 0.304924 0.705524 O\n0.771138 0.695076 0.794476 O\n0.877465 0.402174 0.408715 O\n0.377465 0.597826 0.091285 O\n0.122535 0.597826 0.591285 O\n0.622535 0.402174 0.908715 O\n0.056520 0.612712 0.321716 O\n0.556520 0.387288 0.178284 O\n0.943480 0.387288 0.678284 O\n0.659915 0.049711 0.104066 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"V",
"O"
],
"chemical_system": "Ca-Mg-O-V",
"density": 3.2604768069858676,
"density_atomic": 0.07761954861028957,
"volume": 1133.7350136088573,
"volume_molar": 7.758536177833016,
"formula_full": "Ca8 Mg8 V16 O56",
"formula_reduced": "CaMgV2O7",
"formula_anonymous": "ABC2D7",
"energy": -696.80832344,
"energy_per_atom": -7.9182764027272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -631.13632344,
"band_gap": 2.7162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.294000Z",
"spacegroup": 14
},
{
"id": "mp-1114040",
"created_at": "2022-09-04T14:39:59.197635Z",
"structure_string": "K1 Rb2 Ga1 Cl6\n1.0\n0.000000 5.384542 5.384542\n5.384542 0.000000 5.384542\n5.384542 5.384542 0.000000\nK Rb Ga Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.777673 0.222327 0.222327 Cl\n0.222327 0.222327 0.777673 Cl\n0.222327 0.777673 0.777673 Cl\n0.222327 0.777673 0.222327 Cl\n0.777673 0.222327 0.777673 Cl\n0.777673 0.777673 0.222327 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Ga",
"Cl"
],
"chemical_system": "Cl-Ga-K-Rb",
"density": 2.619129040151669,
"density_atomic": 0.03202754851840728,
"volume": 312.23120290498264,
"volume_molar": 18.803002535579264,
"formula_full": "K1 Rb2 Ga1 Cl6",
"formula_reduced": "KRb2GaCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.94445122,
"energy_per_atom": -3.694445122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.26045122,
"band_gap": 3.3948,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002659,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.778000Z",
"spacegroup": 225
},
{
"id": "mp-1212183",
"created_at": "2022-09-04T14:40:06.210938Z",
"structure_string": "Li7 Al6\n1.0\n-6.634359 -11.491048 0.000000\n-7.718719 12.117103 0.000000\n0.000000 0.000000 -43.297062\nLi Al\n7 6\ndirect\n-0.000000 -0.000000 0.598455 Li\n-0.000000 -0.000000 0.401545 Li\n0.613898 0.611821 0.000000 Li\n0.386102 0.388179 -0.000000 Li\n0.002078 0.388179 0.000000 Li\n0.997922 0.611821 -0.000000 Li\n-0.000000 -0.000000 -0.000000 Li\n-0.000000 -0.000000 0.803650 Al\n-0.000000 -0.000000 0.196350 Al\n0.804103 0.795587 0.000000 Al\n0.195897 0.204413 0.000000 Al\n0.008516 0.204413 -0.000000 Al\n0.991484 0.795587 -0.000000 Al\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Li",
"Al"
],
"chemical_system": "Al-Li",
"density": 0.04774057734020273,
"density_atomic": 0.0017757378921422955,
"volume": 7320.90026209694,
"volume_molar": 339.1345528328359,
"formula_full": "Li7 Al6",
"formula_reduced": "Li7Al6",
"formula_anonymous": "A6B7",
"energy": -14.98343087,
"energy_per_atom": -1.1525716053846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.98343087,
"band_gap": 0.0739999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.9999897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.531000Z",
"spacegroup": 65
},
{
"id": "mp-1183134",
"created_at": "2022-09-04T14:39:59.232356Z",
"structure_string": "Al1 Sb1 O3\n1.0\n3.753959 0.000000 0.000000\n0.000000 3.753959 0.000000\n0.000000 0.000000 3.753959\nAl Sb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 6.1755069155456495,
"density_atomic": 0.09451515028754166,
"volume": 52.901571703463354,
"volume_molar": 6.371614224469786,
"formula_full": "Al1 Sb1 O3",
"formula_reduced": "AlSbO3",
"formula_anonymous": "ABC3",
"energy": -34.06618373,
"energy_per_atom": -6.813236745999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.00518373,
"band_gap": 1.1346000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.781000Z",
"spacegroup": 221
},
{
"id": "mp-777549",
"created_at": "2022-09-04T14:40:03.675367Z",
"structure_string": "Li40 Co8 H8 O32\n1.0\n8.808572 0.000000 0.000000\n0.000000 8.945093 0.000000\n0.000000 0.000000 10.698230\nLi Co H O\n40 8 8 32\ndirect\n0.972175 0.583939 0.200449 Li\n0.972175 0.916061 0.200449 Li\n0.077323 0.435227 0.427227 Li\n0.077323 0.064773 0.427227 Li\n0.076257 0.750000 0.438436 Li\n0.120702 0.250000 0.982039 Li\n0.113318 0.568649 0.985739 Li\n0.113318 0.931351 0.985739 Li\n0.207002 0.582588 0.643142 Li\n0.207002 0.917412 0.643142 Li\n0.292998 0.082588 0.143142 Li\n0.292998 0.417412 0.143142 Li\n0.386682 0.068649 0.485739 Li\n0.386682 0.431351 0.485739 Li\n0.379298 0.750000 0.482039 Li\n0.423743 0.250000 0.938436 Li\n0.422677 0.564773 0.927227 Li\n0.422677 0.935227 0.927227 Li\n0.527825 0.083939 0.700449 Li\n0.527825 0.416061 0.700449 Li\n0.472175 0.583939 0.299551 Li\n0.472175 0.916061 0.299551 Li\n0.577323 0.064773 0.072773 Li\n0.577323 0.435227 0.072773 Li\n0.576257 0.750000 0.061564 Li\n0.620702 0.250000 0.517961 Li\n0.613318 0.568649 0.514261 Li\n0.613318 0.931351 0.514261 Li\n0.707002 0.582588 0.856858 Li\n0.707002 0.917412 0.856858 Li\n0.792998 0.082588 0.356858 Li\n0.792998 0.417412 0.356858 Li\n0.886682 0.068649 0.014261 Li\n0.886682 0.431351 0.014261 Li\n0.879298 0.750000 0.017961 Li\n0.923743 0.250000 0.561564 Li\n0.922677 0.935227 0.572773 Li\n0.922677 0.564773 0.572773 Li\n0.027825 0.083939 0.799551 Li\n0.027825 0.416061 0.799551 Li\n0.019777 0.250000 0.218461 Co\n0.213943 0.250000 0.620237 Co\n0.286057 0.750000 0.120237 Co\n0.480223 0.750000 0.718461 Co\n0.519777 0.250000 0.281539 Co\n0.713943 0.250000 0.879763 Co\n0.786057 0.750000 0.379763 Co\n0.980223 0.750000 0.781539 Co\n0.209703 0.904204 0.311112 H\n0.209703 0.595796 0.311112 H\n0.290297 0.095796 0.811112 H\n0.290297 0.404204 0.811112 H\n0.709703 0.595796 0.188888 H\n0.709703 0.904204 0.188888 H\n0.790297 0.095796 0.688888 H\n0.790297 0.404204 0.688888 H\n0.059735 0.750000 0.624205 O\n0.074277 0.086494 0.117854 O\n0.074277 0.413506 0.117854 O\n0.076409 0.411198 0.616302 O\n0.076409 0.088802 0.616302 O\n0.080725 0.750000 0.109177 O\n0.241527 0.072406 0.891322 O\n0.241527 0.427594 0.891322 O\n0.258473 0.572406 0.391322 O\n0.258473 0.927594 0.391322 O\n0.419275 0.250000 0.609177 O\n0.423591 0.588802 0.116302 O\n0.423591 0.911198 0.116302 O\n0.425723 0.586494 0.617854 O\n0.425723 0.913506 0.617854 O\n0.440265 0.250000 0.124205 O\n0.559735 0.750000 0.875795 O\n0.574277 0.086494 0.382146 O\n0.574277 0.413506 0.382146 O\n0.576409 0.088802 0.883698 O\n0.576409 0.411198 0.883698 O\n0.580725 0.750000 0.390823 O\n0.741527 0.072406 0.608678 O\n0.741527 0.427594 0.608678 O\n0.758473 0.572406 0.108678 O\n0.758473 0.927594 0.108678 O\n0.919275 0.250000 0.890823 O\n0.923591 0.911198 0.383698 O\n0.923591 0.588802 0.383698 O\n0.925723 0.913506 0.882146 O\n0.925723 0.586494 0.882146 O\n0.940265 0.250000 0.375795 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Co",
"H",
"O"
],
"chemical_system": "Co-H-Li-O",
"density": 2.5001134198383563,
"density_atomic": 0.10439516208426423,
"volume": 842.9509399005424,
"volume_molar": 5.768601379381098,
"formula_full": "Li40 Co8 H8 O32",
"formula_reduced": "Li5CoHO4",
"formula_anonymous": "ABC4D5",
"energy": -477.73471638,
"energy_per_atom": -5.428803595227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.64671638,
"band_gap": 1.9803,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.000072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.269000Z",
"spacegroup": 62
},
{
"id": "mp-1195662",
"created_at": "2022-09-04T14:39:59.244820Z",
"structure_string": "Cd4 Co4 As4 H4 O20\n1.0\n0.000000 0.000000 6.230672\n7.660971 0.000000 0.000000\n0.000000 8.822540 0.000000\nCd Co As H O\n4 4 4 4 20\ndirect\n0.250000 0.630886 0.326733 Cd\n0.250000 0.130886 0.173267 Cd\n0.750000 0.369114 0.673267 Cd\n0.750000 0.869114 0.826733 Cd\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.250000 0.629300 0.673332 As\n0.250000 0.129300 0.826668 As\n0.750000 0.370700 0.326668 As\n0.750000 0.870700 0.173332 As\n0.250000 0.759457 0.039918 H\n0.250000 0.259457 0.460082 H\n0.750000 0.240543 0.960082 H\n0.750000 0.740543 0.539918 H\n0.517848 0.379346 0.218528 O\n0.982152 0.879346 0.281472 O\n0.017848 0.620654 0.781472 O\n0.482152 0.120654 0.718528 O\n0.482152 0.620654 0.781472 O\n0.017848 0.120654 0.718528 O\n0.982152 0.379346 0.218528 O\n0.517848 0.879346 0.281472 O\n0.250000 0.466551 0.538053 O\n0.250000 0.966551 0.961947 O\n0.750000 0.533449 0.461947 O\n0.750000 0.033449 0.038053 O\n0.250000 0.814854 0.557092 O\n0.250000 0.314854 0.942908 O\n0.750000 0.185146 0.442908 O\n0.750000 0.685146 0.057092 O\n0.250000 0.638281 0.080069 O\n0.250000 0.138281 0.419931 O\n0.750000 0.361719 0.919931 O\n0.750000 0.861719 0.580069 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cd",
"Co",
"As",
"H",
"O"
],
"chemical_system": "As-Cd-Co-H-O",
"density": 5.16183260848785,
"density_atomic": 0.0854850474264153,
"volume": 421.12627978581224,
"volume_molar": 7.044671485014733,
"formula_full": "Cd4 Co4 As4 H4 O20",
"formula_reduced": "CdCoAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -216.46318289,
"energy_per_atom": -6.0128661913888894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.17118289,
"band_gap": 1.0398,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999578,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.424000Z",
"spacegroup": 62
},
{
"id": "mp-1154711",
"created_at": "2022-09-04T14:39:59.877908Z",
"structure_string": "Ca12 Si12 W8 O48\n1.0\n-6.238247 6.238247 6.238247\n6.238247 -6.238247 6.238247\n6.238247 6.238247 -6.238247\nCa Si W O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.592105 0.890520 0.379772 O\n0.379772 0.592105 0.890520 O\n0.287667 0.298415 0.907895 O\n0.489252 0.609480 0.201585 O\n0.298415 0.890520 0.010748 O\n0.120228 0.010748 0.212333 O\n0.379772 0.287667 0.489252 O\n0.890520 0.379772 0.592105 O\n0.201585 0.212333 0.592105 O\n0.489252 0.379772 0.287667 O\n0.890520 0.010748 0.298415 O\n0.609480 0.907895 0.120228 O\n0.907895 0.120228 0.609480 O\n0.287667 0.489252 0.379772 O\n0.592105 0.201585 0.212333 O\n0.212333 0.592105 0.201585 O\n0.010748 0.298415 0.890520 O\n0.907895 0.287667 0.298415 O\n0.010748 0.212333 0.120228 O\n0.798415 0.787667 0.407895 O\n0.201585 0.489252 0.609480 O\n0.609480 0.201585 0.489252 O\n0.212333 0.120228 0.010748 O\n0.120228 0.609480 0.907895 O\n0.407895 0.109480 0.620228 O\n0.620228 0.407895 0.109480 O\n0.712333 0.701585 0.092105 O\n0.510748 0.390520 0.798415 O\n0.701585 0.109480 0.989252 O\n0.879772 0.989252 0.787667 O\n0.620228 0.712333 0.510748 O\n0.109480 0.620228 0.407895 O\n0.879772 0.390520 0.092105 O\n0.787667 0.879772 0.989252 O\n0.390520 0.798415 0.510748 O\n0.701585 0.092105 0.712333 O\n0.798415 0.510748 0.390520 O\n0.989252 0.787667 0.879772 O\n0.092105 0.712333 0.701585 O\n0.989252 0.701585 0.109480 O\n0.787667 0.407895 0.798415 O\n0.407895 0.798415 0.787667 O\n0.712333 0.510748 0.620228 O\n0.092105 0.879772 0.390520 O\n0.390520 0.092105 0.879772 O\n0.109480 0.989252 0.701585 O\n0.510748 0.620228 0.712333 O\n0.298415 0.907895 0.287667 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Si",
"W",
"O"
],
"chemical_system": "Ca-O-Si-W",
"density": 5.226940717484436,
"density_atomic": 0.08238389034318863,
"volume": 971.0636347317661,
"volume_molar": 7.3098523690899,
"formula_full": "Ca12 Si12 W8 O48",
"formula_reduced": "Ca3Si3(WO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -669.59476054,
"energy_per_atom": -8.36993450675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -601.11476054,
"band_gap": 2.4811999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0596038,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.486000Z",
"spacegroup": 230
},
{
"id": "mp-1193645",
"created_at": "2022-09-04T14:39:48.288846Z",
"structure_string": "Li4 Re4 O20\n1.0\n10.990207 0.000000 0.000000\n0.000000 6.168255 0.000000\n0.000000 1.420095 6.709785\nLi Re O\n4 4 20\ndirect\n0.314383 0.234139 0.878767 Li\n0.814383 0.265861 0.121233 Li\n0.685617 0.765861 0.121233 Li\n0.185617 0.734139 0.878767 Li\n0.394592 0.492924 0.240095 Re\n0.894592 0.007076 0.759905 Re\n0.605408 0.507076 0.759905 Re\n0.105408 0.992924 0.240095 Re\n0.298929 0.968060 0.718723 O\n0.798929 0.531940 0.281277 O\n0.701071 0.031940 0.281277 O\n0.201071 0.468060 0.718723 O\n0.281680 0.492670 0.051537 O\n0.781680 0.007330 0.948463 O\n0.718320 0.507330 0.948463 O\n0.218320 0.992670 0.051537 O\n0.329482 0.585938 0.440766 O\n0.829482 0.914062 0.559234 O\n0.670518 0.414062 0.559234 O\n0.170518 0.085938 0.440766 O\n0.485466 0.326241 0.854302 O\n0.985466 0.173759 0.145698 O\n0.514534 0.673759 0.145698 O\n0.014534 0.826241 0.854302 O\n0.451649 0.227859 0.319076 O\n0.951649 0.272141 0.680924 O\n0.548351 0.772141 0.680924 O\n0.048351 0.727859 0.319076 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Re",
"O"
],
"chemical_system": "Li-O-Re",
"density": 3.988646496023129,
"density_atomic": 0.061557537038800084,
"volume": 454.85900422480245,
"volume_molar": 9.782946247839984,
"formula_full": "Li4 Re4 O20",
"formula_reduced": "LiReO5",
"formula_anonymous": "ABC5",
"energy": -202.252929,
"energy_per_atom": -7.223318892857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.512929,
"band_gap": 0.9097,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9993937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.913000Z",
"spacegroup": 14
},
{
"id": "mp-6672",
"created_at": "2022-09-04T14:40:06.066130Z",
"structure_string": "Ca12 Fe8 Si12 O48\n1.0\n-6.096541 6.096541 6.096541\n6.096541 -6.096541 6.096541\n6.096541 6.096541 -6.096541\nCa Fe Si O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Ca\n0.750000 0.125000 0.375000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.250000 0.875000 0.625000 Ca\n0.125000 0.250000 0.375000 Ca\n0.625000 0.250000 0.875000 Ca\n0.750000 0.625000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.875000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.587822 0.892821 0.383447 O\n0.383447 0.587822 0.892821 O\n0.295625 0.304999 0.912178 O\n0.490626 0.607179 0.195001 O\n0.304999 0.892821 0.009374 O\n0.116553 0.009374 0.204375 O\n0.383447 0.295625 0.490626 O\n0.892821 0.383447 0.587822 O\n0.195001 0.204375 0.587822 O\n0.490626 0.383447 0.295625 O\n0.892821 0.009374 0.304999 O\n0.607179 0.912178 0.116553 O\n0.912178 0.116553 0.607179 O\n0.295625 0.490626 0.383447 O\n0.587822 0.195001 0.204375 O\n0.204375 0.587822 0.195001 O\n0.009374 0.304999 0.892821 O\n0.912178 0.295625 0.304999 O\n0.009374 0.204375 0.116553 O\n0.804999 0.795625 0.412178 O\n0.195001 0.490626 0.607179 O\n0.607179 0.195001 0.490626 O\n0.204375 0.116553 0.009374 O\n0.116553 0.607179 0.912178 O\n0.412178 0.107179 0.616553 O\n0.616553 0.412178 0.107179 O\n0.704375 0.695001 0.087822 O\n0.509374 0.392821 0.804999 O\n0.695001 0.107179 0.990626 O\n0.883447 0.990626 0.795625 O\n0.616553 0.704375 0.509374 O\n0.107179 0.616553 0.412178 O\n0.883447 0.392821 0.087822 O\n0.795625 0.883447 0.990626 O\n0.392821 0.804999 0.509374 O\n0.695001 0.087822 0.704375 O\n0.804999 0.509374 0.392821 O\n0.990626 0.795625 0.883447 O\n0.087822 0.704375 0.695001 O\n0.990626 0.695001 0.107179 O\n0.795625 0.412178 0.804999 O\n0.412178 0.804999 0.795625 O\n0.704375 0.509374 0.616553 O\n0.087822 0.883447 0.392821 O\n0.392821 0.087822 0.883447 O\n0.107179 0.990626 0.695001 O\n0.509374 0.616553 0.704375 O\n0.304999 0.912178 0.295625 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.7240066167753194,
"density_atomic": 0.08826316551909544,
"volume": 906.3803629691059,
"volume_molar": 6.82293765987481,
"formula_full": "Ca12 Fe8 Si12 O48",
"formula_reduced": "Ca3Fe2(SiO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -635.67937371,
"energy_per_atom": -7.945992171375001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -584.65537371,
"band_gap": 2.3833,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.998814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.547000Z",
"spacegroup": 230
},
{
"id": "mp-1212248",
"created_at": "2022-09-04T14:39:48.304501Z",
"structure_string": "K8 H12 Os4 N8 O28\n1.0\n16.478079 0.000000 0.000000\n0.000000 7.184511 0.000000\n0.000000 2.352927 8.957789\nK H Os N O\n8 12 4 8 28\ndirect\n0.351832 0.890527 0.295896 K\n0.648168 0.109473 0.704104 K\n0.851832 0.609473 0.704104 K\n0.148168 0.390527 0.295896 K\n0.574909 0.875688 0.331008 K\n0.425091 0.124312 0.668992 K\n0.074909 0.624312 0.668992 K\n0.925091 0.375688 0.331008 K\n0.851649 0.638831 0.031173 H\n0.148351 0.361169 0.968827 H\n0.351649 0.861169 0.968827 H\n0.648351 0.138831 0.031173 H\n0.767849 0.576778 0.394607 H\n0.232151 0.423222 0.605393 H\n0.267849 0.923222 0.605393 H\n0.732151 0.076778 0.394607 H\n0.685224 0.716629 0.095960 H\n0.314776 0.283371 0.904040 H\n0.185224 0.783371 0.904040 H\n0.814776 0.216629 0.095960 H\n0.476522 0.440562 0.164559 Os\n0.523478 0.559438 0.835441 Os\n0.976522 0.059438 0.835441 Os\n0.023478 0.940562 0.164559 Os\n0.640969 0.598124 0.716272 N\n0.359031 0.401876 0.283728 N\n0.140969 0.901876 0.283728 N\n0.859031 0.098124 0.716272 N\n0.954021 0.859471 0.371212 N\n0.045979 0.140529 0.628788 N\n0.454021 0.640529 0.628788 N\n0.545979 0.359471 0.371212 N\n0.926597 0.983614 0.035591 O\n0.073403 0.016386 0.964409 O\n0.426597 0.516386 0.964409 O\n0.573403 0.483614 0.035591 O\n0.808554 0.962449 0.748275 O\n0.191446 0.037551 0.251725 O\n0.308554 0.537551 0.251725 O\n0.691446 0.462449 0.748275 O\n0.910351 0.980809 0.409900 O\n0.089649 0.019191 0.590100 O\n0.410351 0.519191 0.590100 O\n0.589649 0.480809 0.409900 O\n0.661999 0.753226 0.626482 O\n0.338001 0.246774 0.373518 O\n0.161999 0.746774 0.373518 O\n0.838001 0.253226 0.626482 O\n0.472343 0.669680 0.204129 O\n0.527657 0.330320 0.795871 O\n0.972343 0.830320 0.795871 O\n0.027657 0.169680 0.204129 O\n0.951123 0.686288 0.448980 O\n0.048877 0.313712 0.551020 O\n0.451123 0.813712 0.551020 O\n0.548877 0.186288 0.448980 O\n0.530539 0.811608 0.807659 O\n0.469461 0.188392 0.192341 O\n0.030539 0.688392 0.192341 O\n0.969461 0.311608 0.807659 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"K",
"H",
"Os",
"N",
"O"
],
"chemical_system": "H-K-N-O-Os",
"density": 2.577102464760133,
"density_atomic": 0.056577874401472474,
"volume": 1060.4852273919726,
"volume_molar": 10.643985522091779,
"formula_full": "K8 H12 Os4 N8 O28",
"formula_reduced": "K2H3OsN2O7",
"formula_anonymous": "AB2C2D3E7",
"energy": -337.58096396,
"energy_per_atom": -5.626349399333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.34496396,
"band_gap": 1.2318,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0008271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.904000Z",
"spacegroup": 14
},
{
"id": "mp-1043445",
"created_at": "2022-09-04T14:39:59.886113Z",
"structure_string": "Mn4 Zn4 Ge8 O24\n1.0\n5.405974 0.062601 1.281954\n1.541682 6.817422 0.575998\n-5.205013 -0.479845 12.744034\nMn Zn Ge O\n4 4 8 24\ndirect\n0.301637 0.897607 0.551539 Mn\n0.198328 0.102432 0.948598 Mn\n0.800852 0.897723 0.051203 Mn\n0.699202 0.101833 0.448890 Mn\n0.133029 0.234436 0.382741 Zn\n0.632331 0.234696 0.882651 Zn\n0.366820 0.765610 0.117253 Zn\n0.867641 0.765200 0.617314 Zn\n0.839252 0.390312 0.109299 Ge\n0.339690 0.390219 0.609324 Ge\n0.075014 0.781220 0.304959 Ge\n0.575050 0.781209 0.805027 Ge\n0.660687 0.609695 0.390707 Ge\n0.160507 0.609764 0.890624 Ge\n0.424871 0.218884 0.195011 Ge\n0.925076 0.218857 0.695029 Ge\n0.698480 0.314514 0.204661 O\n0.198678 0.314585 0.704724 O\n0.349124 0.590385 0.342650 O\n0.848836 0.590296 0.842835 O\n0.801558 0.685449 0.295350 O\n0.301551 0.685376 0.795251 O\n0.150909 0.409733 0.157184 O\n0.651296 0.409795 0.657171 O\n0.418107 0.140648 0.313697 O\n0.917551 0.140681 0.813641 O\n0.825614 0.372293 0.429745 O\n0.324993 0.372346 0.929666 O\n0.081751 0.859399 0.186240 O\n0.582604 0.859330 0.686400 O\n0.674216 0.627674 0.070254 O\n0.175042 0.627677 0.570335 O\n0.865974 0.203200 0.017683 O\n0.366668 0.202954 0.517869 O\n0.050331 0.964253 0.398578 O\n0.549805 0.964428 0.898506 O\n0.633852 0.796789 0.482323 O\n0.133351 0.797041 0.982108 O\n0.449635 0.035805 0.101438 O\n0.950087 0.035652 0.601522 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O-Zn",
"density": 4.670374804634699,
"density_atomic": 0.07777608137433478,
"volume": 514.296931565384,
"volume_molar": 7.742921285807075,
"formula_full": "Mn4 Zn4 Ge8 O24",
"formula_reduced": "MnZn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -279.39359459,
"energy_per_atom": -6.9848398647500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.23359459,
"band_gap": 1.2945,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.691000Z",
"spacegroup": 15
}
]
}