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=102",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=100",
"results": [
{
"id": "mp-562239",
"created_at": "2022-09-04T14:48:20.362644Z",
"structure_string": "V8 P8 Pb4 O40\n1.0\n8.787201 0.000000 0.000000\n0.000000 5.283439 0.000000\n0.000000 0.314514 17.052989\nV P Pb O\n8 8 4 40\ndirect\n0.334594 0.854524 0.568554 V\n0.536864 0.537199 0.848733 V\n0.963136 0.537199 0.348733 V\n0.463136 0.462801 0.151267 V\n0.665406 0.145476 0.431446 V\n0.165406 0.854524 0.068554 V\n0.834594 0.145476 0.931446 V\n0.036864 0.462801 0.651267 V\n0.588574 0.632831 0.322412 P\n0.282233 0.357476 0.981599 P\n0.411426 0.367169 0.677588 P\n0.717767 0.642524 0.018401 P\n0.217767 0.357476 0.481599 P\n0.088574 0.367169 0.177588 P\n0.782233 0.642524 0.518401 P\n0.911426 0.632831 0.822412 P\n0.296982 0.048285 0.320270 Pb\n0.203018 0.048285 0.820270 Pb\n0.796982 0.951715 0.179730 Pb\n0.703018 0.951715 0.679730 Pb\n0.990953 0.320423 0.251982 O\n0.458897 0.621187 0.637351 O\n0.316110 0.597963 0.487293 O\n0.938532 0.213302 0.685197 O\n0.329796 0.808856 0.113444 O\n0.670204 0.191144 0.886556 O\n0.259201 0.368912 0.201631 O\n0.759201 0.631088 0.298369 O\n0.818939 0.888544 0.020776 O\n0.541103 0.378813 0.362649 O\n0.640451 0.645956 0.101396 O\n0.009047 0.679577 0.748018 O\n0.140451 0.354044 0.398604 O\n0.181061 0.111456 0.979224 O\n0.170204 0.808856 0.613444 O\n0.943870 0.863529 0.875196 O\n0.101861 0.336948 0.548024 O\n0.601861 0.663052 0.951976 O\n0.318939 0.111456 0.479224 O\n0.056130 0.136471 0.124804 O\n0.681061 0.888544 0.520776 O\n0.240799 0.368912 0.701631 O\n0.061468 0.786698 0.314803 O\n0.958897 0.378813 0.862649 O\n0.183890 0.597963 0.987293 O\n0.683890 0.402037 0.512707 O\n0.829796 0.191144 0.386556 O\n0.041103 0.621187 0.137351 O\n0.443870 0.136471 0.624804 O\n0.509047 0.320423 0.751982 O\n0.490953 0.679577 0.248018 O\n0.438532 0.786698 0.814803 O\n0.359549 0.354044 0.898604 O\n0.740799 0.631088 0.798369 O\n0.898139 0.663052 0.451976 O\n0.398139 0.336948 0.048024 O\n0.561468 0.213302 0.185197 O\n0.816110 0.402037 0.012707 O\n0.556130 0.863529 0.375196 O\n0.859549 0.645956 0.601396 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 4.455083998955114,
"density_atomic": 0.07578503930433249,
"volume": 791.7129891436226,
"volume_molar": 7.946345103572079,
"formula_full": "V8 P8 Pb4 O40",
"formula_reduced": "V2P2PbO10",
"formula_anonymous": "AB2C2D10",
"energy": -479.78769792,
"energy_per_atom": -7.996461632000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.70769792,
"band_gap": 1.8245,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.316000Z",
"spacegroup": 14
},
{
"id": "mp-1202222",
"created_at": "2022-09-04T14:48:20.366121Z",
"structure_string": "Co12 P8 O36\n1.0\n7.949238 0.000000 0.000000\n0.000000 9.386316 0.000000\n0.000000 4.111467 8.634946\nCo P O\n12 8 36\ndirect\n0.593468 0.035037 0.235385 Co\n0.093468 0.464963 0.764615 Co\n0.406532 0.964963 0.764615 Co\n0.906532 0.535037 0.235385 Co\n0.606717 0.406248 0.109502 Co\n0.106717 0.093752 0.890498 Co\n0.393283 0.593752 0.890498 Co\n0.893283 0.906248 0.109502 Co\n0.683387 0.465982 0.581720 Co\n0.183387 0.034018 0.418280 Co\n0.316613 0.534018 0.418280 Co\n0.816613 0.965982 0.581720 Co\n0.962439 0.232326 0.123968 P\n0.462439 0.267674 0.876032 P\n0.037561 0.767674 0.876032 P\n0.537561 0.732326 0.123968 P\n0.512121 0.203505 0.484901 P\n0.012121 0.296495 0.515099 P\n0.487879 0.796495 0.515099 P\n0.987879 0.703505 0.484901 P\n0.864873 0.366590 0.145343 O\n0.364873 0.133410 0.854657 O\n0.135127 0.633410 0.854657 O\n0.635127 0.866590 0.145343 O\n0.626925 0.311732 0.782940 O\n0.126925 0.188268 0.217060 O\n0.373075 0.688268 0.217060 O\n0.873075 0.811732 0.782940 O\n0.508389 0.216470 0.048956 O\n0.008389 0.283530 0.951044 O\n0.491611 0.783530 0.951044 O\n0.991611 0.716470 0.048956 O\n0.842459 0.085097 0.180657 O\n0.342459 0.414903 0.819343 O\n0.157541 0.914903 0.819343 O\n0.657541 0.585097 0.180657 O\n0.838218 0.383155 0.469596 O\n0.338218 0.116845 0.530404 O\n0.161782 0.616845 0.530404 O\n0.661782 0.883155 0.469596 O\n0.574126 0.222959 0.324294 O\n0.074126 0.277041 0.675706 O\n0.425874 0.777041 0.675706 O\n0.925874 0.722959 0.324294 O\n0.492138 0.366135 0.490026 O\n0.992138 0.133865 0.509974 O\n0.507862 0.633865 0.509974 O\n0.007862 0.866135 0.490026 O\n0.628166 0.090953 0.618668 O\n0.128166 0.409047 0.381332 O\n0.371834 0.909047 0.381332 O\n0.871834 0.590953 0.618668 O\n0.871456 0.031421 0.913953 O\n0.371456 0.468579 0.086047 O\n0.128544 0.968579 0.086047 O\n0.628544 0.531421 0.913953 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.9457955937585925,
"density_atomic": 0.08691760081371011,
"volume": 644.2883774487104,
"volume_molar": 6.928563033978828,
"formula_full": "Co12 P8 O36",
"formula_reduced": "Co3P2O9",
"formula_anonymous": "A2B3C9",
"energy": -414.46018358,
"energy_per_atom": -7.401074706785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.07218358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9694442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.854000Z",
"spacegroup": 14
},
{
"id": "mp-684006",
"created_at": "2022-09-04T14:48:20.369424Z",
"structure_string": "Ag36 Te12 I12 O48\n1.0\n7.262713 0.000000 0.000000\n0.000000 13.564766 0.000000\n0.000000 2.703618 19.809092\nAg Te I O\n36 12 12 48\ndirect\n0.490017 0.101991 0.628796 Ag\n0.131813 0.241677 0.581839 Ag\n0.331106 0.348718 0.859185 Ag\n0.828225 0.606490 0.300807 Ag\n0.666407 0.276549 0.695638 Ag\n0.524055 0.887947 0.990453 Ag\n0.798221 0.257541 0.857115 Ag\n0.136349 0.031108 0.417352 Ag\n0.990017 0.398009 0.371204 Ag\n0.554627 0.537776 0.934965 Ag\n0.363651 0.531108 0.417352 Ag\n0.863651 0.968892 0.582648 Ag\n0.636349 0.468892 0.582648 Ag\n0.509983 0.898009 0.371204 Ag\n0.833593 0.776549 0.695638 Ag\n0.701779 0.757541 0.857115 Ag\n0.831106 0.151282 0.140815 Ag\n0.868187 0.758323 0.418161 Ag\n0.166407 0.223451 0.304362 Ag\n0.945373 0.037776 0.934965 Ag\n0.168894 0.848718 0.859185 Ag\n0.368187 0.741677 0.581839 Ag\n0.171775 0.393510 0.699193 Ag\n0.009983 0.601991 0.628796 Ag\n0.631813 0.258323 0.418161 Ag\n0.054627 0.962224 0.065035 Ag\n0.445373 0.462224 0.065035 Ag\n0.671775 0.106490 0.300807 Ag\n0.298221 0.242459 0.142885 Ag\n0.333593 0.723451 0.304362 Ag\n0.975945 0.387947 0.990453 Ag\n0.024055 0.612053 0.009547 Ag\n0.668894 0.651282 0.140815 Ag\n0.328225 0.893510 0.699193 Ag\n0.201779 0.742459 0.142885 Ag\n0.475945 0.112053 0.009547 Ag\n0.673055 0.500486 0.753861 Te\n0.326945 0.499514 0.246139 Te\n0.510040 0.945171 0.158686 Te\n0.010040 0.554829 0.841314 Te\n0.654412 0.350690 0.243552 Te\n0.173055 0.999514 0.246139 Te\n0.154412 0.149310 0.756448 Te\n0.345588 0.649310 0.756448 Te\n0.989960 0.445171 0.158686 Te\n0.489960 0.054829 0.841314 Te\n0.826945 0.000486 0.753861 Te\n0.845588 0.850690 0.243552 Te\n0.600045 0.327964 0.984292 I\n0.253769 0.973541 0.561127 I\n0.100045 0.172036 0.015708 I\n0.899955 0.827964 0.984292 I\n0.399955 0.672036 0.015708 I\n0.746231 0.026459 0.438873 I\n0.740561 0.250523 0.560300 I\n0.240561 0.249477 0.439700 I\n0.759439 0.750523 0.560300 I\n0.753769 0.526459 0.438873 I\n0.259439 0.749477 0.439700 I\n0.246231 0.473541 0.561127 I\n0.469215 0.618427 0.236504 O\n0.686159 0.968853 0.678644 O\n0.014858 0.263827 0.768071 O\n0.186159 0.531147 0.321356 O\n0.136036 0.388904 0.093663 O\n0.658623 0.116323 0.765560 O\n0.490814 0.410678 0.307510 O\n0.653776 0.030759 0.095372 O\n0.341377 0.883677 0.234440 O\n0.490801 0.440400 0.179876 O\n0.030785 0.118427 0.236504 O\n0.485142 0.763827 0.768071 O\n0.990814 0.089322 0.692490 O\n0.813841 0.468853 0.678644 O\n0.158623 0.383677 0.234440 O\n0.295075 0.213622 0.681879 O\n0.840602 0.441248 0.828376 O\n0.509186 0.589322 0.692490 O\n0.969215 0.881573 0.763496 O\n0.363964 0.888904 0.093663 O\n0.530785 0.381573 0.763496 O\n0.823232 0.471221 0.235597 O\n0.795075 0.286378 0.318121 O\n0.676768 0.971221 0.235597 O\n0.841377 0.616323 0.765560 O\n0.324348 0.175025 0.831660 O\n0.153776 0.469241 0.904628 O\n0.509199 0.559600 0.820124 O\n0.990801 0.059600 0.820124 O\n0.636036 0.111096 0.906337 O\n0.704925 0.786378 0.318121 O\n0.159398 0.558752 0.171624 O\n0.514858 0.236173 0.231929 O\n0.675652 0.824975 0.168340 O\n0.346224 0.969241 0.904628 O\n0.863964 0.611096 0.906337 O\n0.846224 0.530759 0.095372 O\n0.824348 0.324975 0.168340 O\n0.176768 0.528779 0.764403 O\n0.204925 0.713622 0.681879 O\n0.009199 0.940400 0.179876 O\n0.323232 0.028779 0.764403 O\n0.313841 0.031147 0.321356 O\n0.659398 0.941248 0.828376 O\n0.175652 0.675025 0.831660 O\n0.009186 0.910678 0.307510 O\n0.985142 0.736173 0.231929 O\n0.340602 0.058752 0.171624 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Ag",
"Te",
"I",
"O"
],
"chemical_system": "Ag-I-O-Te",
"density": 6.556344524294627,
"density_atomic": 0.055341126808419294,
"volume": 1951.5323635146779,
"volume_molar": 10.881854250723036,
"formula_full": "Ag36 Te12 I12 O48",
"formula_reduced": "Ag3TeIO4",
"formula_anonymous": "ABC3D4",
"energy": -487.40298132,
"energy_per_atom": -4.512990567777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.8789813199999,
"band_gap": 0.1964999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0253614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:52.955000Z",
"spacegroup": 14
},
{
"id": "mp-780399",
"created_at": "2022-09-04T14:48:20.372415Z",
"structure_string": "Na12 B8 Sb4 P2 O32\n1.0\n0.000000 7.108715 7.108715\n7.108715 0.000000 7.108715\n7.108715 7.108715 0.000000\nNa B Sb P O\n12 8 4 2 32\ndirect\n0.298826 0.701174 0.298826 Na\n0.548826 0.951174 0.548826 Na\n0.548826 0.951174 0.951174 Na\n0.298826 0.701174 0.701174 Na\n0.548826 0.548826 0.951174 Na\n0.298826 0.298826 0.701174 Na\n0.701174 0.298826 0.298826 Na\n0.701174 0.701174 0.298826 Na\n0.951174 0.951174 0.548826 Na\n0.951174 0.548826 0.548826 Na\n0.701174 0.298826 0.701174 Na\n0.951174 0.548826 0.951174 Na\n0.340359 0.978924 0.340359 B\n0.340359 0.340359 0.340359 B\n0.909641 0.909641 0.271076 B\n0.978924 0.340359 0.340359 B\n0.271076 0.909641 0.909641 B\n0.340359 0.340359 0.978924 B\n0.909641 0.271076 0.909641 B\n0.909641 0.909641 0.909641 B\n0.125000 0.125000 0.625000 Sb\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.625000 0.125000 0.125000 Sb\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.490159 0.316785 0.217023 O\n0.563348 0.563348 0.309955 O\n0.490159 0.976034 0.316785 O\n0.316785 0.976034 0.217023 O\n0.563348 0.563348 0.563348 O\n0.563348 0.309955 0.563348 O\n0.217023 0.490159 0.316785 O\n0.316785 0.217023 0.490159 O\n0.309955 0.563348 0.563348 O\n0.976034 0.490159 0.217023 O\n0.032977 0.933215 0.273966 O\n0.217023 0.976034 0.490159 O\n0.976034 0.217023 0.316785 O\n0.933215 0.759841 0.273966 O\n0.490159 0.217023 0.976034 O\n0.273966 0.933215 0.759841 O\n0.976034 0.316785 0.490159 O\n0.759841 0.032977 0.273966 O\n0.316785 0.490159 0.976034 O\n0.273966 0.032977 0.933215 O\n0.032977 0.273966 0.759841 O\n0.217023 0.316785 0.976034 O\n0.273966 0.759841 0.032977 O\n0.940045 0.686652 0.686652 O\n0.933215 0.032977 0.759841 O\n0.032977 0.759841 0.933215 O\n0.686652 0.940045 0.686652 O\n0.686652 0.686652 0.686652 O\n0.933215 0.273966 0.032977 O\n0.759841 0.273966 0.933215 O\n0.686652 0.686652 0.940045 O\n0.759841 0.933215 0.032977 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"B",
"Sb",
"P",
"O"
],
"chemical_system": "B-Na-O-P-Sb",
"density": 3.289671109957765,
"density_atomic": 0.08072809214746453,
"volume": 718.4611757460149,
"volume_molar": 7.459783329202758,
"formula_full": "Na12 B8 Sb4 P2 O32",
"formula_reduced": "Na6B4Sb2PO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -394.17591047,
"energy_per_atom": -6.796136387413793,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -372.19191047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.501000Z",
"spacegroup": 203
},
{
"id": "mp-640080",
"created_at": "2022-09-04T14:48:20.388087Z",
"structure_string": "Fe8 Si8 Ge8\n1.0\n3.958425 -5.113658 0.000000\n3.958425 5.113658 0.000000\n0.000000 0.000000 8.029761\nFe Si Ge\n8 8 8\ndirect\n0.717299 0.282701 0.500000 Fe\n0.805474 0.805474 0.185233 Fe\n0.282701 0.717299 0.500000 Fe\n0.305474 0.305474 0.314767 Fe\n0.782701 0.217299 0.000000 Fe\n0.194526 0.194526 0.814767 Fe\n0.694526 0.694526 0.685233 Fe\n0.217299 0.782701 0.000000 Fe\n0.356954 0.101862 0.544390 Si\n0.101862 0.356954 0.544390 Si\n0.601862 0.856954 0.955610 Si\n0.143046 0.398138 0.044390 Si\n0.643046 0.898138 0.455610 Si\n0.398138 0.143046 0.044390 Si\n0.856954 0.601862 0.955610 Si\n0.898138 0.643046 0.455610 Si\n0.416953 0.669607 0.226894 Ge\n0.330393 0.583047 0.773106 Ge\n0.830393 0.083047 0.726894 Ge\n0.669607 0.416953 0.226894 Ge\n0.169607 0.916953 0.273106 Ge\n0.083047 0.830393 0.726894 Ge\n0.916953 0.169607 0.273106 Ge\n0.583047 0.330393 0.773106 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Si",
"Ge"
],
"chemical_system": "Fe-Ge-Si",
"density": 6.398266248985239,
"density_atomic": 0.07382858198318694,
"volume": 325.0773529073814,
"volume_molar": 8.156923237901857,
"formula_full": "Fe8 Si8 Ge8",
"formula_reduced": "FeSiGe",
"formula_anonymous": "ABC",
"energy": -151.76545209,
"energy_per_atom": -6.32356050375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.33345209,
"band_gap": 0.3052000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.130000Z",
"spacegroup": 64
},
{
"id": "mp-865097",
"created_at": "2022-09-04T14:48:20.388680Z",
"structure_string": "Na1 Hg1 Pd2\n1.0\n0.000000 3.301856 3.301856\n3.301856 0.000000 3.301856\n3.301856 3.301856 0.000000\nNa Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Hg",
"Pd"
],
"chemical_system": "Hg-Na-Pd",
"density": 10.065819312599995,
"density_atomic": 0.0555591520394764,
"volume": 71.99533925855965,
"volume_molar": 10.839151676975005,
"formula_full": "Na1 Hg1 Pd2",
"formula_reduced": "NaHgPd2",
"formula_anonymous": "ABC2",
"energy": -12.68998129,
"energy_per_atom": -3.1724953225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.68998129,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.354000Z",
"spacegroup": 225
},
{
"id": "mp-650513",
"created_at": "2022-09-04T14:48:20.417539Z",
"structure_string": "Ca6 In4 As8\n1.0\n4.461046 0.000000 0.000000\n0.000000 6.875774 0.000000\n0.000000 0.000000 16.779957\nCa In As\n6 4 8\ndirect\n0.000000 0.275674 0.803630 Ca\n0.500000 0.775674 0.696370 Ca\n0.000000 0.724326 0.196370 Ca\n0.500000 0.224326 0.303630 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.859935 0.411708 In\n0.500000 0.359935 0.088292 In\n0.000000 0.140065 0.588292 In\n0.500000 0.640065 0.911708 In\n0.500000 0.240221 0.928906 As\n0.500000 0.759779 0.071094 As\n0.000000 0.228491 0.172658 As\n0.000000 0.259779 0.428906 As\n0.500000 0.728491 0.327342 As\n0.000000 0.771509 0.827342 As\n0.000000 0.740221 0.571094 As\n0.500000 0.271509 0.672658 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"In",
"As"
],
"chemical_system": "As-Ca-In",
"density": 4.191281407334596,
"density_atomic": 0.03497223327738157,
"volume": 514.6940390461588,
"volume_molar": 17.21977750816058,
"formula_full": "Ca6 In4 As8",
"formula_reduced": "Ca3(InAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -74.71962434,
"energy_per_atom": -4.151090241111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.71962434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:25.753000Z",
"spacegroup": 58
},
{
"id": "mp-1366511",
"created_at": "2022-09-04T14:48:20.421596Z",
"structure_string": "Ca2 V4 S10\n1.0\n4.235927 0.000000 0.000000\n0.000000 5.953703 0.000000\n0.000000 0.000000 14.246573\nCa V S\n2 4 10\ndirect\n0.500000 0.625680 0.000000 Ca\n0.000000 0.374320 0.500000 Ca\n0.000000 0.106291 0.847480 V\n0.500000 0.893709 0.652520 V\n0.500000 0.893709 0.347480 V\n0.000000 0.106291 0.152520 V\n0.500000 0.039113 0.500000 S\n0.000000 0.960887 0.000000 S\n0.500000 0.944444 0.819816 S\n0.000000 0.055556 0.680184 S\n0.500000 0.944444 0.180184 S\n0.000000 0.055556 0.319816 S\n0.000000 0.459964 0.128520 S\n0.500000 0.540036 0.371480 S\n0.500000 0.540036 0.628520 S\n0.000000 0.459964 0.871480 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"V",
"S"
],
"chemical_system": "Ca-S-V",
"density": 2.794158808661055,
"density_atomic": 0.04453217855240604,
"volume": 359.29075378989137,
"volume_molar": 13.523121831807684,
"formula_full": "Ca2 V4 S10",
"formula_reduced": "CaV2S5",
"formula_anonymous": "AB2C5",
"energy": -102.45192645,
"energy_per_atom": -6.403245403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.42192645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:26.865000Z",
"spacegroup": 59
},
{
"id": "mp-1177501",
"created_at": "2022-09-04T14:48:20.383712Z",
"structure_string": "Li3 Zn2 Fe19 O32\n1.0\n3.018833 5.230345 0.000000\n-3.018833 5.230345 0.000000\n0.000000 3.476428 19.707207\nLi Zn Fe O\n3 2 19 32\ndirect\n0.438078 0.438078 0.688688 Li\n0.187570 0.187570 0.437810 Li\n0.937115 0.937115 0.187084 Li\n0.220595 0.220595 0.842989 Zn\n0.341839 0.341839 0.968579 Zn\n0.997840 0.997840 0.001309 Fe\n0.712783 0.222495 0.842972 Fe\n0.222495 0.712783 0.842972 Fe\n0.690523 0.690523 0.935675 Fe\n0.096000 0.096000 0.715646 Fe\n0.748395 0.748395 0.748494 Fe\n0.457915 0.973840 0.594489 Fe\n0.973840 0.457915 0.594489 Fe\n0.724856 0.208699 0.344814 Fe\n0.844573 0.844573 0.466042 Fe\n0.973826 0.973826 0.594592 Fe\n0.724017 0.724017 0.344704 Fe\n0.499840 0.499840 0.500021 Fe\n0.250636 0.250636 0.251550 Fe\n0.208699 0.724856 0.344814 Fe\n0.963189 0.469138 0.095418 Fe\n0.469668 0.469668 0.095229 Fe\n0.593797 0.593797 0.216040 Fe\n0.469138 0.963189 0.095418 Fe\n0.534460 0.043537 0.904939 O\n0.526972 0.526972 0.903107 O\n0.408564 0.408564 0.791627 O\n0.028426 0.028426 0.902331 O\n0.907973 0.388539 0.780797 O\n0.665669 0.136500 0.532322 O\n0.388539 0.907973 0.780797 O\n0.811140 0.267505 0.652973 O\n0.043537 0.534460 0.904939 O\n0.018119 0.018119 0.403489 O\n0.153942 0.153942 0.539005 O\n0.268764 0.268764 0.653026 O\n0.914878 0.914878 0.782724 O\n0.783214 0.783214 0.649447 O\n0.665321 0.665321 0.532363 O\n0.136500 0.665669 0.532322 O\n0.887808 0.415616 0.283226 O\n0.561124 0.018740 0.403109 O\n0.018740 0.561124 0.403109 O\n0.267505 0.811140 0.652973 O\n0.904429 0.904429 0.288997 O\n0.281961 0.281961 0.151896 O\n0.416738 0.416738 0.282547 O\n0.160570 0.160570 0.036085 O\n0.533082 0.533082 0.400606 O\n0.639260 0.161300 0.036780 O\n0.415616 0.887808 0.283226 O\n0.161300 0.639260 0.036780 O\n0.312428 0.765969 0.152834 O\n0.765969 0.312428 0.152834 O\n0.765567 0.765567 0.153202 O\n0.654660 0.654660 0.035747 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 4.601848528732916,
"density_atomic": 0.08998363391477811,
"volume": 622.3353910449605,
"volume_molar": 6.692484508575706,
"formula_full": "Li3 Zn2 Fe19 O32",
"formula_reduced": "Li3Zn2Fe19O32",
"formula_anonymous": "A2B3C19D32",
"energy": -422.94815562,
"energy_per_atom": -7.552645636071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.10015562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 95.1025235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.255000Z",
"spacegroup": 8
},
{
"id": "mp-1205944",
"created_at": "2022-09-04T14:48:20.389262Z",
"structure_string": "Sr4 Ta2 V2 O12\n1.0\n5.610324 -0.000034 0.001305\n-0.000035 5.610510 0.001218\n0.001778 0.001686 8.187423\nSr Ta V O\n4 2 2 12\ndirect\n0.000452 0.500065 0.249983 Sr\n0.499997 0.999770 0.750008 Sr\n0.499970 0.000225 0.249985 Sr\n0.999573 0.499941 0.750011 Sr\n0.000048 0.000000 0.000045 Ta\n0.499960 0.500004 0.499980 Ta\n0.999963 0.000008 0.500065 V\n0.500052 0.499996 0.999921 V\n0.000023 0.000083 0.244180 O\n0.499879 0.499863 0.743777 O\n0.500146 0.500129 0.256140 O\n0.999941 0.999926 0.755922 O\n0.709106 0.789174 0.500036 O\n0.208971 0.289085 0.999899 O\n0.791076 0.710924 0.000033 O\n0.290851 0.210820 0.500023 O\n0.710930 0.208961 0.999948 O\n0.210797 0.709143 0.500017 O\n0.789165 0.290869 0.500042 O\n0.289098 0.791015 0.999983 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"V",
"O"
],
"chemical_system": "O-Sr-Ta-V",
"density": 6.483629555575679,
"density_atomic": 0.07760550419989654,
"volume": 257.71367902570324,
"volume_molar": 7.759940254351223,
"formula_full": "Sr4 Ta2 V2 O12",
"formula_reduced": "Sr2TaVO6",
"formula_anonymous": "ABC2D6",
"energy": -173.48781304,
"energy_per_atom": -8.674390652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.84381304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.583000Z",
"spacegroup": 87
},
{
"id": "mp-864615",
"created_at": "2022-09-04T14:48:20.477586Z",
"structure_string": "Tb1 Cd1 Rh2\n1.0\n0.000000 3.333500 3.333500\n3.333500 0.000000 3.333500\n3.333500 3.333500 0.000000\nTb Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Cd",
"Rh"
],
"chemical_system": "Cd-Rh-Tb",
"density": 10.694740213951478,
"density_atomic": 0.05399190080993251,
"volume": 74.08518574074999,
"volume_molar": 11.153785419038533,
"formula_full": "Tb1 Cd1 Rh2",
"formula_reduced": "TbCdRh2",
"formula_anonymous": "ABC2",
"energy": -22.49765197,
"energy_per_atom": -5.6244129925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.49765197,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.629000Z",
"spacegroup": 225
},
{
"id": "mp-556487",
"created_at": "2022-09-04T14:48:21.035774Z",
"structure_string": "K2 Na1 Mo1 F6\n1.0\n0.000000 4.351677 4.351677\n4.351677 0.000000 4.351677\n4.351677 4.351677 0.000000\nK Na Mo F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.759429 0.240571 0.759429 F\n0.240571 0.240571 0.759429 F\n0.759429 0.759429 0.240571 F\n0.759429 0.240571 0.240571 F\n0.240571 0.759429 0.240571 F\n0.240571 0.759429 0.759429 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Mo",
"F"
],
"chemical_system": "F-K-Mo-Na",
"density": 3.1345311554373954,
"density_atomic": 0.0606736394181642,
"volume": 164.81622160621941,
"volume_molar": 9.925464860440066,
"formula_full": "K2 Na1 Mo1 F6",
"formula_reduced": "K2NaMoF6",
"formula_anonymous": "ABC2D6",
"energy": -55.59402545,
"energy_per_atom": -5.559402544999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.62002545,
"band_gap": 3.9023,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.311000Z",
"spacegroup": 225
}
]
}