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=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=51",
"results": [
{
"id": "mp-1194523",
"created_at": "2022-09-04T14:39:12.745346Z",
"structure_string": "Li8 Ca4 Ta8 O28\n1.0\n5.509239 0.000000 0.000000\n0.000000 5.568133 0.000000\n0.000000 0.000000 18.461216\nLi Ca Ta O\n8 4 8 28\ndirect\n0.743158 0.495036 0.986962 Li\n0.256842 0.504964 0.486962 Li\n0.243158 0.004964 0.486962 Li\n0.756842 0.995036 0.986962 Li\n0.256842 0.504964 0.013038 Li\n0.743158 0.495036 0.513038 Li\n0.756842 0.995036 0.513038 Li\n0.243158 0.004964 0.013038 Li\n0.999834 0.210342 0.250000 Ca\n0.000166 0.789658 0.750000 Ca\n0.499834 0.289658 0.750000 Ca\n0.500166 0.710342 0.250000 Ca\n0.498197 0.756046 0.637928 Ta\n0.501803 0.243954 0.137928 Ta\n0.998197 0.743954 0.137928 Ta\n0.001803 0.256046 0.637928 Ta\n0.501803 0.243954 0.362072 Ta\n0.498197 0.756046 0.862072 Ta\n0.001803 0.256046 0.862072 Ta\n0.998197 0.743954 0.362072 Ta\n0.078151 0.772029 0.250000 O\n0.921849 0.227971 0.750000 O\n0.578151 0.727971 0.750000 O\n0.421849 0.272029 0.250000 O\n0.046042 0.255092 0.962789 O\n0.953958 0.744908 0.462789 O\n0.546042 0.244908 0.462789 O\n0.453958 0.755092 0.962789 O\n0.953958 0.744908 0.037211 O\n0.046042 0.255092 0.537211 O\n0.453958 0.755092 0.537211 O\n0.546042 0.244908 0.037211 O\n0.213375 0.037841 0.367478 O\n0.786625 0.962159 0.867478 O\n0.713375 0.462159 0.867478 O\n0.286625 0.537841 0.367478 O\n0.786625 0.962159 0.632522 O\n0.213375 0.037841 0.132522 O\n0.286625 0.537841 0.132522 O\n0.713375 0.462159 0.632522 O\n0.217855 0.528677 0.664859 O\n0.782145 0.471323 0.164859 O\n0.717855 0.971323 0.164859 O\n0.282145 0.028677 0.664859 O\n0.782145 0.471323 0.335141 O\n0.217855 0.528677 0.835141 O\n0.282145 0.028677 0.835141 O\n0.717855 0.971323 0.335141 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-Li-O-Ta",
"density": 6.190979715599182,
"density_atomic": 0.08475780873515404,
"volume": 566.3195016047127,
"volume_molar": 7.105116153742971,
"formula_full": "Li8 Ca4 Ta8 O28",
"formula_reduced": "Li2CaTa2O7",
"formula_anonymous": "AB2C2D7",
"energy": -410.77034362000006,
"energy_per_atom": -8.557715492083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.53434362,
"band_gap": 2.8142,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002705,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.935000Z",
"spacegroup": 62
},
{
"id": "mp-570021",
"created_at": "2022-09-04T14:39:12.579822Z",
"structure_string": "Ti12 Tl10 Ag2 Se54\n1.0\n6.703404 -11.610636 0.000000\n6.703404 11.610636 0.000000\n0.000000 0.000000 13.995323\nTi Tl Ag Se\n12 10 2 54\ndirect\n0.984504 0.334462 0.896092 Ti\n0.673186 0.660855 0.636256 Ti\n0.349959 0.015496 0.896092 Ti\n0.339145 0.012331 0.636256 Ti\n0.326814 0.987669 0.136256 Ti\n0.665538 0.650041 0.896092 Ti\n0.015496 0.349959 0.396092 Ti\n0.012331 0.339145 0.136256 Ti\n0.987669 0.326814 0.636256 Ti\n0.660855 0.673186 0.136256 Ti\n0.650041 0.665538 0.396092 Ti\n0.334462 0.984504 0.396092 Ti\n0.666667 0.333333 0.566800 Tl\n0.937792 0.630139 0.766567 Tl\n0.333333 0.666667 0.433420 Tl\n0.307653 0.369861 0.266567 Tl\n0.666667 0.333333 0.933420 Tl\n0.692347 0.062208 0.766567 Tl\n0.630139 0.937792 0.266567 Tl\n0.333333 0.666667 0.066800 Tl\n0.062208 0.692347 0.266567 Tl\n0.369861 0.307653 0.766567 Tl\n0.000000 0.000000 0.011857 Ag\n0.000000 0.000000 0.511857 Ag\n0.550442 0.128742 0.400564 Se\n0.879521 0.204259 0.265921 Se\n0.109025 0.897986 0.121983 Se\n0.840555 0.188636 0.012481 Se\n0.324738 0.120479 0.265921 Se\n0.102014 0.211039 0.121983 Se\n0.788961 0.890975 0.121983 Se\n0.120479 0.324738 0.765921 Se\n0.795506 0.633088 0.511637 Se\n0.341285 0.859130 0.262677 Se\n0.501683 0.188739 0.178614 Se\n0.159445 0.348080 0.512481 Se\n0.651920 0.811364 0.512481 Se\n0.517845 0.658715 0.262677 Se\n0.081680 0.198588 0.391418 Se\n0.188636 0.840555 0.512481 Se\n0.116908 0.918320 0.391418 Se\n0.633088 0.795506 0.011637 Se\n0.188739 0.501683 0.678614 Se\n0.449558 0.578300 0.900564 Se\n0.017977 0.497757 0.521103 Se\n0.897986 0.109025 0.621983 Se\n0.795741 0.675262 0.265921 Se\n0.128742 0.550442 0.900564 Se\n0.890975 0.788961 0.621983 Se\n0.312944 0.811261 0.678614 Se\n0.675262 0.795741 0.765921 Se\n0.348080 0.159445 0.012481 Se\n0.198588 0.081680 0.891418 Se\n0.658715 0.517845 0.762677 Se\n0.498317 0.687056 0.678614 Se\n0.883092 0.801412 0.891418 Se\n0.211039 0.102014 0.621983 Se\n0.162418 0.366912 0.011637 Se\n0.811261 0.312944 0.178614 Se\n0.871258 0.421700 0.400564 Se\n0.482155 0.140870 0.762677 Se\n0.502243 0.520220 0.521103 Se\n0.982023 0.479780 0.021103 Se\n0.204259 0.879521 0.765921 Se\n0.421700 0.871258 0.900564 Se\n0.204494 0.837582 0.011637 Se\n0.497757 0.017977 0.021103 Se\n0.578300 0.449558 0.400564 Se\n0.520220 0.502243 0.021103 Se\n0.837582 0.204494 0.511637 Se\n0.687056 0.498317 0.178614 Se\n0.366912 0.162418 0.511637 Se\n0.918320 0.116908 0.891418 Se\n0.859130 0.341285 0.762677 Se\n0.140870 0.482155 0.262677 Se\n0.479780 0.982023 0.521103 Se\n0.811364 0.651920 0.012481 Se\n0.801412 0.883092 0.391418 Se\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Ti",
"Tl",
"Ag",
"Se"
],
"chemical_system": "Ag-Se-Ti-Tl",
"density": 5.410150534757432,
"density_atomic": 0.0358038951688967,
"volume": 2178.5339173867205,
"volume_molar": 16.819792180688516,
"formula_full": "Ti12 Tl10 Ag2 Se54",
"formula_reduced": "Ti6Tl5AgSe27",
"formula_anonymous": "AB5C6D27",
"energy": -387.4410028,
"energy_per_atom": -4.967192343589743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.9530028,
"band_gap": 0.6648000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0024035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.673000Z",
"spacegroup": 159
},
{
"id": "mp-7958",
"created_at": "2022-09-04T14:39:07.154236Z",
"structure_string": "K1 La1 O2\n1.0\n6.387740 -1.866281 0.000000\n6.387740 1.866281 0.000000\n5.842477 0.000000 3.186173\nK La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 La\n0.769774 0.769774 0.769774 O\n0.230226 0.230226 0.230226 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"La",
"O"
],
"chemical_system": "K-La-O",
"density": 4.590395371184826,
"density_atomic": 0.0526546071867228,
"volume": 75.96676176531473,
"volume_molar": 11.437063310802785,
"formula_full": "K1 La1 O2",
"formula_reduced": "KLaO2",
"formula_anonymous": "ABC2",
"energy": -27.98155048,
"energy_per_atom": -6.99538762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.60755048,
"band_gap": 3.8596,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 166
},
{
"id": "mp-1198167",
"created_at": "2022-09-04T14:39:07.155305Z",
"structure_string": "Na16 H112 C8 O80\n1.0\n-0.000000 0.000000 7.065866\n14.638410 0.000000 -0.000000\n0.000000 19.429259 0.000000\nNa H C O\n16 112 8 80\ndirect\n0.448015 0.011414 0.228496 Na\n0.551985 0.511414 0.271504 Na\n0.051985 0.988586 0.728496 Na\n0.948015 0.488586 0.771504 Na\n0.551985 0.988586 0.771504 Na\n0.448015 0.488586 0.728496 Na\n0.948015 0.011414 0.271504 Na\n0.051985 0.511414 0.228496 Na\n0.147594 0.948007 0.055321 Na\n0.852406 0.448007 0.444679 Na\n0.352406 0.051993 0.555321 Na\n0.647594 0.551993 0.944679 Na\n0.852406 0.051993 0.944679 Na\n0.147594 0.551993 0.555321 Na\n0.647594 0.948007 0.444679 Na\n0.352406 0.448007 0.055321 Na\n0.509404 0.038151 0.077333 H\n0.490596 0.538151 0.422667 H\n0.990596 0.961849 0.577333 H\n0.009404 0.461849 0.922667 H\n0.490596 0.961849 0.922667 H\n0.509404 0.461849 0.577333 H\n0.009404 0.038151 0.422667 H\n0.990596 0.538151 0.077333 H\n0.509477 0.932065 0.097136 H\n0.490523 0.432065 0.402864 H\n0.990523 0.067935 0.597136 H\n0.009477 0.567935 0.902864 H\n0.490523 0.067935 0.902864 H\n0.509477 0.567935 0.597136 H\n0.009477 0.932065 0.402864 H\n0.990523 0.432065 0.097136 H\n0.352443 0.657280 0.209547 H\n0.647557 0.157280 0.290453 H\n0.147557 0.342720 0.709547 H\n0.852443 0.842720 0.790453 H\n0.647557 0.342720 0.790453 H\n0.352443 0.842720 0.709547 H\n0.852443 0.657280 0.290453 H\n0.147557 0.157280 0.209547 H\n0.722515 0.168606 0.213588 H\n0.277485 0.668606 0.286412 H\n0.777485 0.831394 0.713588 H\n0.222515 0.331394 0.786412 H\n0.277485 0.831394 0.786412 H\n0.722515 0.331394 0.713588 H\n0.222515 0.168606 0.286412 H\n0.777485 0.668606 0.213588 H\n0.168125 0.868029 0.209878 H\n0.831875 0.368029 0.290122 H\n0.331875 0.131971 0.709878 H\n0.668125 0.631971 0.790122 H\n0.831875 0.131971 0.790122 H\n0.168125 0.631971 0.709878 H\n0.668125 0.868029 0.290122 H\n0.331875 0.368029 0.209878 H\n0.226927 0.652879 0.786156 H\n0.773073 0.152879 0.713844 H\n0.273073 0.347121 0.286156 H\n0.726927 0.847121 0.213844 H\n0.773073 0.347121 0.213844 H\n0.226927 0.847121 0.286156 H\n0.726927 0.652879 0.713844 H\n0.273073 0.152879 0.786156 H\n0.231532 0.769400 0.124281 H\n0.768468 0.269400 0.375719 H\n0.268468 0.230600 0.624281 H\n0.731532 0.730600 0.875719 H\n0.768468 0.230600 0.875719 H\n0.231532 0.730600 0.624281 H\n0.731532 0.769400 0.375719 H\n0.268468 0.269400 0.124281 H\n0.006256 0.785511 0.131373 H\n0.993744 0.285511 0.368627 H\n0.493744 0.214489 0.631373 H\n0.506256 0.714489 0.868627 H\n0.993744 0.214489 0.868627 H\n0.006256 0.714489 0.631373 H\n0.506256 0.785511 0.368627 H\n0.493744 0.285511 0.131373 H\n0.389984 0.643483 0.042540 H\n0.610016 0.143483 0.457460 H\n0.110016 0.356517 0.542540 H\n0.889984 0.856517 0.957460 H\n0.610016 0.356517 0.957460 H\n0.389984 0.856517 0.542540 H\n0.889984 0.643483 0.457460 H\n0.110016 0.143483 0.042540 H\n0.277694 0.629011 0.973037 H\n0.722306 0.129011 0.526963 H\n0.222306 0.370989 0.473037 H\n0.777694 0.870989 0.026963 H\n0.722306 0.370989 0.026963 H\n0.277694 0.870989 0.473037 H\n0.777694 0.629011 0.526963 H\n0.222306 0.129011 0.973037 H\n0.814961 0.004083 0.146423 H\n0.185039 0.504083 0.353577 H\n0.685039 0.995917 0.646423 H\n0.314961 0.495917 0.853577 H\n0.185039 0.995917 0.853577 H\n0.814961 0.495917 0.646423 H\n0.314961 0.004083 0.353577 H\n0.685039 0.504083 0.146423 H\n0.541471 0.585427 0.136817 H\n0.458529 0.085427 0.363183 H\n0.958529 0.414573 0.636817 H\n0.041471 0.914573 0.863183 H\n0.458529 0.414573 0.863183 H\n0.541471 0.914573 0.636817 H\n0.041471 0.585427 0.363183 H\n0.958529 0.085427 0.136817 H\n0.842527 0.665742 0.068900 H\n0.157473 0.165742 0.431100 H\n0.657473 0.334258 0.568900 H\n0.342527 0.834258 0.931100 H\n0.157473 0.334258 0.931100 H\n0.842527 0.834258 0.568900 H\n0.342527 0.665742 0.431100 H\n0.657473 0.165742 0.068900 H\n0.053382 0.347127 0.003657 H\n0.946618 0.847127 0.496343 H\n0.446618 0.652873 0.503656 H\n0.553382 0.152873 0.996344 H\n0.946618 0.652873 0.996344 H\n0.053382 0.152873 0.503656 H\n0.553382 0.347127 0.496343 H\n0.446618 0.847127 0.003657 H\n0.900980 0.256708 0.113034 C\n0.099020 0.756708 0.386966 C\n0.599020 0.743292 0.613034 C\n0.400980 0.243292 0.886966 C\n0.099020 0.743292 0.886966 C\n0.900980 0.243292 0.613034 C\n0.400980 0.256708 0.386966 C\n0.599020 0.756708 0.113034 C\n0.451413 0.992028 0.108747 O\n0.548587 0.492028 0.391253 O\n0.048587 0.007971 0.608747 O\n0.951413 0.507972 0.891253 O\n0.548587 0.007971 0.891253 O\n0.451413 0.507972 0.608747 O\n0.951413 0.992028 0.391253 O\n0.048587 0.492028 0.108747 O\n0.700396 0.123269 0.251239 O\n0.299604 0.623269 0.248761 O\n0.799604 0.876731 0.751239 O\n0.200396 0.376731 0.748761 O\n0.299604 0.876731 0.748761 O\n0.700396 0.376731 0.751239 O\n0.200396 0.123269 0.248761 O\n0.799604 0.623269 0.251239 O\n0.197206 0.897812 0.255015 O\n0.802794 0.397812 0.244985 O\n0.302794 0.102188 0.755015 O\n0.697206 0.602188 0.744985 O\n0.802794 0.102188 0.744985 O\n0.197206 0.602188 0.755015 O\n0.697206 0.897812 0.244985 O\n0.302794 0.397812 0.255015 O\n0.131258 0.816089 0.130899 O\n0.868742 0.316089 0.369101 O\n0.368742 0.183911 0.630899 O\n0.631258 0.683911 0.869101 O\n0.868742 0.183911 0.869101 O\n0.131258 0.683911 0.630899 O\n0.631258 0.816089 0.369101 O\n0.368742 0.316089 0.130899 O\n0.628370 0.400148 0.995768 O\n0.371630 0.900148 0.504232 O\n0.871630 0.599852 0.495768 O\n0.128370 0.099852 0.004232 O\n0.371630 0.599852 0.004232 O\n0.628370 0.099852 0.495768 O\n0.128370 0.400148 0.504232 O\n0.871630 0.900148 0.995768 O\n0.550584 0.518507 0.144631 O\n0.449416 0.018507 0.355369 O\n0.949416 0.481493 0.644631 O\n0.050584 0.981493 0.855369 O\n0.449416 0.481493 0.855369 O\n0.550584 0.981493 0.644631 O\n0.050584 0.518507 0.355369 O\n0.949416 0.018507 0.144631 O\n0.130957 0.378972 0.967781 O\n0.869043 0.878972 0.532219 O\n0.369043 0.621028 0.467781 O\n0.630957 0.121028 0.032219 O\n0.869043 0.621028 0.032219 O\n0.130957 0.121028 0.467781 O\n0.630957 0.378972 0.532219 O\n0.369043 0.878972 0.967781 O\n0.045682 0.202889 0.122857 O\n0.954318 0.702889 0.377142 O\n0.454318 0.797111 0.622857 O\n0.545682 0.297111 0.877143 O\n0.954318 0.797111 0.877143 O\n0.045682 0.297111 0.622857 O\n0.545682 0.202889 0.377142 O\n0.454318 0.702889 0.122857 O\n0.913994 0.326165 0.071878 O\n0.086006 0.826165 0.428122 O\n0.586006 0.673835 0.571878 O\n0.413994 0.173835 0.928122 O\n0.086006 0.673835 0.928122 O\n0.913994 0.173835 0.571878 O\n0.413994 0.326165 0.428122 O\n0.586006 0.826165 0.071878 O\n0.240163 0.259962 0.856162 O\n0.759837 0.759962 0.643838 O\n0.259837 0.740038 0.356162 O\n0.740163 0.240038 0.143838 O\n0.759837 0.740038 0.143838 O\n0.240163 0.240038 0.356162 O\n0.740163 0.259962 0.643838 O\n0.259837 0.759962 0.856162 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Na",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O",
"density": 1.5342285962183722,
"density_atomic": 0.10748261140632383,
"volume": 2009.6273915735123,
"volume_molar": 5.602897697781172,
"formula_full": "Na16 H112 C8 O80",
"formula_reduced": "Na2H14CO10",
"formula_anonymous": "AB2C10D14",
"energy": -1181.90403158,
"energy_per_atom": -5.471777923981482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1126.94403158,
"band_gap": 4.197,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.271000Z",
"spacegroup": 61
},
{
"id": "mp-1228693",
"created_at": "2022-09-04T14:39:07.166982Z",
"structure_string": "Ba12 Ca12 Mo8 N32\n1.0\n0.000000 -9.705864 0.000000\n-10.360194 0.000000 0.000000\n0.000000 0.000000 -11.902643\nBa Ca Mo N\n12 12 8 32\ndirect\n0.314309 0.762381 0.616651 Ba\n0.185691 0.262381 0.383349 Ba\n0.814309 0.237619 0.883349 Ba\n0.685691 0.737619 0.116651 Ba\n0.681116 0.232805 0.379663 Ba\n0.818884 0.732805 0.620337 Ba\n0.181116 0.767195 0.120337 Ba\n0.318884 0.267195 0.879663 Ba\n0.628452 0.028493 0.647610 Ba\n0.871548 0.528493 0.352390 Ba\n0.128452 0.971507 0.852390 Ba\n0.371548 0.471507 0.147610 Ba\n0.967635 0.121741 0.599906 Ca\n0.532365 0.621741 0.400094 Ca\n0.467635 0.878259 0.900094 Ca\n0.032365 0.378259 0.099906 Ca\n0.031322 0.881011 0.395880 Ca\n0.468678 0.381011 0.604120 Ca\n0.531322 0.118989 0.104120 Ca\n0.968678 0.618989 0.895880 Ca\n0.386290 0.955126 0.364823 Ca\n0.113710 0.455126 0.635177 Ca\n0.886290 0.044874 0.135177 Ca\n0.613710 0.544874 0.864823 Ca\n0.293071 0.098727 0.611314 Mo\n0.206929 0.598727 0.388686 Mo\n0.793071 0.901273 0.888686 Mo\n0.706929 0.401273 0.111314 Mo\n0.704289 0.905243 0.379607 Mo\n0.795711 0.405243 0.620393 Mo\n0.204289 0.094757 0.120393 Mo\n0.295711 0.594757 0.879607 Mo\n0.374896 0.999521 0.727113 N\n0.125104 0.499521 0.272887 N\n0.874896 0.000479 0.772887 N\n0.625104 0.500479 0.227113 N\n0.611370 0.003950 0.270558 N\n0.888630 0.503950 0.729442 N\n0.111370 0.996050 0.229442 N\n0.388630 0.496050 0.770558 N\n0.186168 0.232043 0.674000 N\n0.313832 0.732043 0.326000 N\n0.686168 0.767957 0.826000 N\n0.813832 0.267957 0.174000 N\n0.814974 0.779365 0.314259 N\n0.685026 0.279365 0.685741 N\n0.314974 0.220635 0.185741 N\n0.185026 0.720635 0.814259 N\n0.174725 0.992201 0.526907 N\n0.325275 0.492201 0.473093 N\n0.674725 0.007799 0.973093 N\n0.825275 0.507799 0.026907 N\n0.824139 0.010343 0.465301 N\n0.675861 0.510343 0.534699 N\n0.324139 0.989657 0.034699 N\n0.175861 0.489657 0.965301 N\n0.428166 0.163298 0.512479 N\n0.071834 0.663298 0.487521 N\n0.928166 0.836702 0.987521 N\n0.571834 0.336702 0.012479 N\n0.567612 0.836140 0.476070 N\n0.932388 0.336140 0.523930 N\n0.067612 0.163860 0.023930 N\n0.432388 0.663860 0.976070 N\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mo",
"N"
],
"chemical_system": "Ba-Ca-Mo-N",
"density": 4.640310677792296,
"density_atomic": 0.053472990961565006,
"volume": 1196.865910231233,
"volume_molar": 11.262023409778141,
"formula_full": "Ba12 Ca12 Mo8 N32",
"formula_reduced": "Ba3Ca3(MoN4)2",
"formula_anonymous": "A2B3C3D8",
"energy": -471.75710996,
"energy_per_atom": -7.371204843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.20510996,
"band_gap": 2.2313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.520000Z",
"spacegroup": 19
},
{
"id": "mp-947",
"created_at": "2022-09-04T14:39:12.639807Z",
"structure_string": "Au4 S2\n1.0\n5.347122 0.000000 0.000000\n0.000000 5.347122 0.000000\n0.000000 0.000000 5.347122\nAu S\n4 2\ndirect\n0.250000 0.250000 0.750000 Au\n0.750000 0.250000 0.250000 Au\n0.250000 0.750000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Au",
"S"
],
"chemical_system": "Au-S",
"density": 9.253936492736337,
"density_atomic": 0.0392455998218125,
"volume": 152.88338125145003,
"volume_molar": 15.344754029349618,
"formula_full": "Au4 S2",
"formula_reduced": "Au2S",
"formula_anonymous": "AB2",
"energy": -22.80657617,
"energy_per_atom": -3.8010960283333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.80057617,
"band_gap": 1.9091,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000911,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.390000Z",
"spacegroup": 224
},
{
"id": "mp-1111926",
"created_at": "2022-09-04T14:39:12.810762Z",
"structure_string": "K2 Li1 Ir1 F6\n1.0\n0.000000 4.117488 4.117488\n4.117488 0.000000 4.117488\n4.117488 4.117488 0.000000\nK Li Ir 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 Li\n0.000000 0.000000 0.000000 Ir\n0.247597 0.247597 0.752403 F\n0.247597 0.752403 0.752403 F\n0.752403 0.752403 0.247597 F\n0.247597 0.752403 0.247597 F\n0.752403 0.247597 0.752403 F\n0.752403 0.247597 0.247597 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ir",
"F"
],
"chemical_system": "F-Ir-K-Li",
"density": 4.654594865961457,
"density_atomic": 0.07162637595485719,
"volume": 139.6133737982575,
"volume_molar": 8.407713889916025,
"formula_full": "K2 Li1 Ir1 F6",
"formula_reduced": "K2LiIrF6",
"formula_anonymous": "ABC2D6",
"energy": -50.24011662,
"energy_per_atom": -5.024011662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.46811662,
"band_gap": 2.0832,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.260000Z",
"spacegroup": 225
},
{
"id": "mp-1032893",
"created_at": "2022-09-04T14:39:12.764738Z",
"structure_string": "Ca1 Mg6 Zn1 O8\n1.0\n8.630399 0.000000 0.000000\n-0.000000 4.392502 0.000000\n0.000000 0.000000 4.392502\nCa Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256914 -0.000000 0.500000 Mg\n0.743086 0.000000 0.500000 Mg\n0.256914 0.500000 -0.000000 Mg\n0.743086 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Zn\n0.262671 0.000000 -0.000000 O\n0.737329 -0.000000 0.000000 O\n0.250550 0.500000 0.500000 O\n0.749450 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ca-Mg-O-Zn",
"density": 3.7826059254166933,
"density_atomic": 0.09608711907643976,
"volume": 166.51555540208872,
"volume_molar": 6.267375708505979,
"formula_full": "Ca1 Mg6 Zn1 O8",
"formula_reduced": "CaMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.94921311,
"energy_per_atom": -6.121825819375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.45321311,
"band_gap": 4.8561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.166000Z",
"spacegroup": 123
},
{
"id": "mp-556094",
"created_at": "2022-09-04T14:39:12.805163Z",
"structure_string": "Ag2 Bi2 S2 Cl4\n1.0\n2.035271 -7.085201 0.000000\n2.035271 7.085201 0.000000\n0.000000 0.000000 8.704502\nAg Bi S Cl\n2 2 2 4\ndirect\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.708947 0.291053 0.750000 Bi\n0.291053 0.708947 0.250000 Bi\n0.082711 0.917289 0.750000 S\n0.917289 0.082711 0.250000 S\n0.340673 0.659327 0.562402 Cl\n0.659327 0.340673 0.437598 Cl\n0.659327 0.340673 0.062402 Cl\n0.340673 0.659327 0.937598 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ag",
"Bi",
"S",
"Cl"
],
"chemical_system": "Ag-Bi-Cl-S",
"density": 5.553841211740978,
"density_atomic": 0.03983379235670673,
"volume": 251.0431321841321,
"volume_molar": 15.118170788441299,
"formula_full": "Ag2 Bi2 S2 Cl4",
"formula_reduced": "AgBiSCl2",
"formula_anonymous": "ABCD2",
"energy": -38.58724502,
"energy_per_atom": -3.858724502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12524502,
"band_gap": 1.0752000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076095,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.177000Z",
"spacegroup": 63
},
{
"id": "mp-1216288",
"created_at": "2022-09-04T14:39:12.805098Z",
"structure_string": "W12 N3 O36\n1.0\n3.764557 -6.520403 0.000000\n3.764557 6.520403 0.000000\n0.000000 0.000000 15.403391\nW N O\n12 3 36\ndirect\n0.000000 0.519421 0.375003 W\n0.000000 0.519164 0.875011 W\n0.480579 0.480579 0.375003 W\n0.480836 0.480836 0.875011 W\n0.519421 0.000000 0.375003 W\n0.519164 0.000000 0.875011 W\n0.000000 0.480579 0.624997 W\n0.000000 0.480836 0.124989 W\n0.519421 0.519421 0.624997 W\n0.519164 0.519164 0.124989 W\n0.480579 0.000000 0.624997 W\n0.480836 0.000000 0.124989 W\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.749771 N\n0.000000 0.000000 0.250229 N\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500009 0.749964 O\n0.000000 0.499991 0.250036 O\n0.499991 0.499991 0.749964 O\n0.500009 0.500009 0.250036 O\n0.499991 0.000000 0.250036 O\n0.500009 0.000000 0.749964 O\n0.783132 0.573315 0.375080 O\n0.783089 0.573152 0.874999 O\n0.426685 0.209818 0.375080 O\n0.426848 0.209936 0.874999 O\n0.790182 0.216868 0.375080 O\n0.790064 0.216911 0.874999 O\n0.216868 0.790182 0.375080 O\n0.216911 0.790064 0.874999 O\n0.573315 0.783132 0.375080 O\n0.573152 0.783089 0.874999 O\n0.209818 0.426685 0.375080 O\n0.209936 0.426848 0.874999 O\n0.216868 0.426685 0.624920 O\n0.216911 0.426848 0.125001 O\n0.573315 0.790182 0.624920 O\n0.573152 0.790064 0.125001 O\n0.209818 0.783132 0.624920 O\n0.209936 0.783089 0.125001 O\n0.783132 0.209818 0.624920 O\n0.783089 0.209936 0.125001 O\n0.426685 0.216868 0.624920 O\n0.426848 0.216911 0.125001 O\n0.790182 0.573315 0.624920 O\n0.790064 0.573152 0.125001 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"W",
"N",
"O"
],
"chemical_system": "N-O-W",
"density": 6.201420930979605,
"density_atomic": 0.0674427895093937,
"volume": 756.1964795791331,
"volume_molar": 8.929258122043148,
"formula_full": "W12 N3 O36",
"formula_reduced": "W4NO12",
"formula_anonymous": "AB4C12",
"energy": -447.4540643,
"energy_per_atom": -8.773609103921569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.4660643,
"band_gap": 1.2332999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.9996709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.461000Z",
"spacegroup": 162
},
{
"id": "mp-19590",
"created_at": "2022-09-04T14:39:12.941126Z",
"structure_string": "Fe2 Sb8 C12 O12 F44\n1.0\n9.944078 0.000806 0.000000\n-3.786953 10.130015 0.000000\n0.000000 0.000000 12.680306\nFe Sb C O F\n2 8 12 12 44\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.484606 0.724066 0.867658 Sb\n0.515394 0.275934 0.132342 Sb\n0.015394 0.775934 0.367658 Sb\n0.984606 0.224066 0.632342 Sb\n0.901471 0.502454 0.797858 Sb\n0.598529 0.997546 0.297858 Sb\n0.098530 0.497546 0.202142 Sb\n0.401471 0.002454 0.702142 Sb\n0.864908 0.834880 0.049905 C\n0.978289 0.930971 0.858459 C\n0.521711 0.569029 0.358459 C\n0.021711 0.069029 0.141541 C\n0.478289 0.430971 0.641542 C\n0.152804 0.932392 0.021563 C\n0.347196 0.567608 0.521563 C\n0.847196 0.067609 0.978437 C\n0.364907 0.334880 0.450095 C\n0.135093 0.165120 0.950095 C\n0.635093 0.665120 0.549905 C\n0.652804 0.432392 0.478437 C\n0.285266 0.237236 0.421829 O\n0.240947 0.889317 0.031117 O\n0.259052 0.610683 0.531117 O\n0.759052 0.110683 0.968883 O\n0.740947 0.389317 0.468883 O\n0.785266 0.737236 0.078171 O\n0.714733 0.762764 0.578171 O\n0.214734 0.262764 0.921829 O\n0.032581 0.112326 0.223888 O\n0.467420 0.387675 0.723888 O\n0.532581 0.612326 0.276112 O\n0.967420 0.887675 0.776112 O\n0.572794 0.104441 0.771530 F\n0.927206 0.395560 0.271529 F\n0.427206 0.895559 0.228470 F\n0.072794 0.604441 0.728470 F\n0.292058 0.056244 0.806161 F\n0.207942 0.443756 0.306161 F\n0.707943 0.943757 0.193839 F\n0.792057 0.556243 0.693839 F\n0.568496 0.599097 0.908776 F\n0.931504 0.900903 0.408776 F\n0.431504 0.400902 0.091223 F\n0.068495 0.099097 0.591223 F\n0.451261 0.654301 0.726508 F\n0.048740 0.845699 0.226508 F\n0.548740 0.345700 0.273492 F\n0.001196 0.420336 0.884520 F\n0.665577 0.846166 0.820307 F\n0.834422 0.653835 0.320307 F\n0.334423 0.153835 0.179693 F\n0.165577 0.346165 0.679693 F\n0.519516 0.817585 0.997509 F\n0.980483 0.682416 0.497509 F\n0.480484 0.182416 0.002491 F\n0.019516 0.317584 0.502491 F\n0.295716 0.620430 0.907143 F\n0.498804 0.079664 0.384520 F\n0.704284 0.379570 0.092857 F\n0.795716 0.120431 0.592857 F\n0.998803 0.579664 0.115479 F\n0.501196 0.920336 0.615479 F\n0.725044 0.382318 0.848214 F\n0.774956 0.117681 0.348214 F\n0.274956 0.617681 0.151786 F\n0.225045 0.882319 0.651786 F\n0.911006 0.642187 0.892548 F\n0.588994 0.857813 0.392548 F\n0.088994 0.357813 0.107452 F\n0.411006 0.142187 0.607452 F\n0.893429 0.357773 0.684116 F\n0.606571 0.142227 0.184116 F\n0.106570 0.642227 0.315884 F\n0.393429 0.857773 0.815884 F\n0.204284 0.879569 0.407143 F\n0.951260 0.154301 0.773492 F\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Fe",
"Sb",
"C",
"O",
"F"
],
"chemical_system": "C-F-Fe-O-Sb",
"density": 2.935087753523132,
"density_atomic": 0.06106285400878977,
"volume": 1277.372328335197,
"volume_molar": 9.86219995405576,
"formula_full": "Fe2 Sb8 C12 O12 F44",
"formula_reduced": "FeSb4C6(O3F11)2",
"formula_anonymous": "AB4C6D6E22",
"energy": -462.90823937,
"energy_per_atom": -5.934721017564103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -429.82423937,
"band_gap": 4.5119,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.374000Z",
"spacegroup": 14
},
{
"id": "mp-863382",
"created_at": "2022-09-04T14:39:27.501166Z",
"structure_string": "Li16 Nb4 P16 O56\n1.0\n10.166959 0.000000 0.000000\n0.000000 10.166959 0.000000\n0.000000 0.000000 9.201339\nLi Nb P O\n16 4 16 56\ndirect\n0.935762 0.857329 0.401273 Li\n0.064238 0.857329 0.901273 Li\n0.857329 0.935762 0.098727 Li\n0.142671 0.935762 0.598727 Li\n0.142671 0.064238 0.098727 Li\n0.857329 0.064238 0.598727 Li\n0.064238 0.142671 0.401273 Li\n0.935762 0.142671 0.901273 Li\n0.435762 0.357329 0.598727 Li\n0.564238 0.357329 0.098727 Li\n0.642671 0.435762 0.401273 Li\n0.357329 0.435762 0.901273 Li\n0.357329 0.564238 0.401273 Li\n0.642671 0.564238 0.901273 Li\n0.435762 0.642671 0.098727 Li\n0.564238 0.642671 0.598727 Li\n0.500000 0.000000 0.067750 Nb\n0.500000 0.000000 0.567750 Nb\n0.000000 0.500000 0.432250 Nb\n0.000000 0.500000 0.932250 Nb\n0.404895 0.768235 0.822647 P\n0.595105 0.768235 0.322647 P\n0.731765 0.904895 0.822647 P\n0.268235 0.904895 0.322647 P\n0.268235 0.095105 0.822647 P\n0.731765 0.095105 0.322647 P\n0.404895 0.231765 0.322647 P\n0.595105 0.231765 0.822647 P\n0.904895 0.268235 0.177353 P\n0.095105 0.268235 0.677353 P\n0.768235 0.404895 0.677353 P\n0.231765 0.404895 0.177353 P\n0.231765 0.595105 0.677353 P\n0.768235 0.595105 0.177353 P\n0.904895 0.731765 0.677353 P\n0.095105 0.731765 0.177353 P\n0.759990 0.759990 0.750000 O\n0.240010 0.759990 0.250000 O\n0.489548 0.813676 0.692417 O\n0.510452 0.813676 0.192417 O\n0.042635 0.860737 0.115144 O\n0.957365 0.860737 0.615144 O\n0.367539 0.873524 0.443327 O\n0.632461 0.873524 0.943327 O\n0.626476 0.867539 0.443327 O\n0.373524 0.867539 0.943327 O\n0.860737 0.957365 0.884856 O\n0.139263 0.957365 0.384856 O\n0.313676 0.989548 0.192417 O\n0.686324 0.989548 0.692417 O\n0.313676 0.010452 0.692417 O\n0.686324 0.010452 0.192417 O\n0.139263 0.042635 0.884856 O\n0.860737 0.042635 0.384856 O\n0.373524 0.132461 0.443327 O\n0.626476 0.132461 0.943327 O\n0.632461 0.126476 0.443327 O\n0.367539 0.126476 0.943327 O\n0.042635 0.139263 0.615144 O\n0.957365 0.139263 0.115144 O\n0.489548 0.186324 0.192417 O\n0.510452 0.186324 0.692417 O\n0.759990 0.240010 0.250000 O\n0.240010 0.240010 0.750000 O\n0.259990 0.259990 0.250000 O\n0.740010 0.259990 0.750000 O\n0.989548 0.313676 0.307583 O\n0.010452 0.313676 0.807583 O\n0.457365 0.360737 0.384856 O\n0.542635 0.360737 0.884856 O\n0.867539 0.373524 0.556673 O\n0.132461 0.373524 0.056673 O\n0.873524 0.367539 0.056673 O\n0.126476 0.367539 0.556673 O\n0.360737 0.457365 0.115144 O\n0.639263 0.457365 0.615144 O\n0.186324 0.489548 0.307583 O\n0.813676 0.489548 0.807583 O\n0.186324 0.510452 0.807583 O\n0.813676 0.510452 0.307583 O\n0.360737 0.542635 0.615144 O\n0.639263 0.542635 0.115144 O\n0.873524 0.632461 0.556673 O\n0.126476 0.632461 0.056673 O\n0.867539 0.626476 0.056673 O\n0.132461 0.626476 0.556673 O\n0.457365 0.639263 0.884856 O\n0.542635 0.639263 0.384856 O\n0.989548 0.686324 0.807583 O\n0.010452 0.686324 0.307583 O\n0.740010 0.740010 0.250000 O\n0.259990 0.740010 0.750000 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.2721889165583824,
"density_atomic": 0.09672854418899783,
"volume": 951.1153173177223,
"volume_molar": 6.225815565086294,
"formula_full": "Li16 Nb4 P16 O56",
"formula_reduced": "Li4Nb(P2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -681.20214672,
"energy_per_atom": -7.404371159999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -642.73014672,
"band_gap": 0.6434000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.004082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.840000Z",
"spacegroup": 130
}
]
}