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=formation_energy&page=11515",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=11513",
"results": [
{
"id": "mp-1073934",
"created_at": "2022-09-04T14:42:08.336864Z",
"structure_string": "Mg12 Si10\n1.0\n4.309226 0.000000 0.000000\n1.543848 8.376569 0.000000\n1.436550 2.058377 11.793161\nMg Si\n12 10\ndirect\n0.018263 0.366292 0.901874 Mg\n0.097659 0.615872 0.655897 Mg\n0.105085 0.731020 0.373957 Mg\n0.866359 0.743309 0.913530 Mg\n0.618772 0.334495 0.710787 Mg\n0.648477 0.856528 0.170633 Mg\n0.328416 0.327903 0.333255 Mg\n0.840931 0.091070 0.503001 Mg\n0.145650 0.048655 0.730826 Mg\n0.520284 0.222406 0.077836 Mg\n0.316535 0.600284 0.102988 Mg\n0.165443 0.978394 0.007024 Mg\n0.186806 0.331566 0.560199 Si\n0.478234 0.994994 0.362057 Si\n0.032123 0.061268 0.231904 Si\n0.464821 0.582797 0.835796 Si\n0.626241 0.836259 0.699488 Si\n0.532986 0.778574 0.519931 Si\n0.936438 0.357666 0.159606 Si\n0.685819 0.492576 0.484509 Si\n0.660556 0.091068 0.886790 Si\n0.720616 0.556805 0.281615 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.233265196592143,
"density_atomic": 0.051680536266222266,
"volume": 425.69217716068704,
"volume_molar": 11.652628233147794,
"formula_full": "Mg12 Si10",
"formula_reduced": "Mg6Si5",
"formula_anonymous": "A5B6",
"energy": -71.10725635,
"energy_per_atom": -3.232148015909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.81725635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.412000Z",
"spacegroup": 1
},
{
"id": "mp-1028514",
"created_at": "2022-09-04T14:42:08.345870Z",
"structure_string": "Mo2 W2 Se8\n1.0\n1.661632 -2.878031 0.000000\n1.661632 2.878031 0.000000\n0.000000 0.000000 37.845226\nMo W Se\n2 2 8\ndirect\n0.333333 0.666667 0.093929 Mo\n0.666667 0.333333 0.906071 Mo\n0.333333 0.666667 0.718192 W\n0.666667 0.333333 0.281808 W\n0.333333 0.666667 0.950360 Se\n0.333333 0.666667 0.326304 Se\n0.666667 0.333333 0.673696 Se\n0.666667 0.333333 0.049640 Se\n0.666667 0.333333 0.762703 Se\n0.666667 0.333333 0.138209 Se\n0.333333 0.666667 0.861791 Se\n0.333333 0.666667 0.237297 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-W",
"density": 5.464833716693023,
"density_atomic": 0.0331520075383221,
"volume": 361.96902966218823,
"volume_molar": 18.165237061552606,
"formula_full": "Mo2 W2 Se8",
"formula_reduced": "MoWSe4",
"formula_anonymous": "ABC4",
"energy": -86.72318862,
"energy_per_atom": -7.2269323850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.94718862,
"band_gap": 3.0686,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.122000Z",
"spacegroup": 164
},
{
"id": "mp-1214510",
"created_at": "2022-09-04T14:42:08.328713Z",
"structure_string": "Ca4 Y4 Si8 C6 O46\n1.0\n6.727409 -7.106478 0.000000\n6.727409 7.106478 0.000000\n0.000000 0.000000 9.843827\nCa Y Si C O\n4 4 8 6 46\ndirect\n0.179570 0.517690 0.404143 Ca\n0.820430 0.482310 0.904143 Ca\n0.482310 0.820430 0.904143 Ca\n0.517690 0.179570 0.404143 Ca\n0.814668 0.469821 0.482494 Y\n0.185332 0.530179 0.982494 Y\n0.530179 0.185332 0.982494 Y\n0.469821 0.814668 0.482494 Y\n0.992336 0.211539 0.030958 Si\n0.007664 0.788461 0.530958 Si\n0.788461 0.007664 0.530958 Si\n0.211539 0.992336 0.030958 Si\n0.981684 0.201020 0.348294 Si\n0.018316 0.798980 0.848294 Si\n0.798980 0.018316 0.848294 Si\n0.201020 0.981684 0.348294 Si\n0.717366 0.413330 0.199820 C\n0.282634 0.586670 0.699820 C\n0.586670 0.282634 0.699820 C\n0.413330 0.717366 0.199820 C\n0.340265 0.340265 0.133685 C\n0.659735 0.659735 0.633685 C\n0.941395 0.186066 0.187773 O\n0.058605 0.813934 0.687773 O\n0.813934 0.058605 0.687773 O\n0.186066 0.941395 0.187773 O\n0.986428 0.627464 0.494358 O\n0.013572 0.372536 0.994358 O\n0.372536 0.013572 0.994358 O\n0.627464 0.986428 0.494358 O\n0.133264 0.133264 0.007195 O\n0.866736 0.866736 0.507195 O\n0.123311 0.123311 0.375754 O\n0.876689 0.876689 0.875754 O\n0.359996 0.359996 0.003265 O\n0.640004 0.640004 0.503265 O\n0.678688 0.350544 0.311312 O\n0.321312 0.649456 0.811312 O\n0.649456 0.321312 0.811312 O\n0.350544 0.678688 0.311312 O\n0.250867 0.409205 0.195567 O\n0.749133 0.590795 0.695567 O\n0.590795 0.749133 0.695567 O\n0.409205 0.250867 0.195567 O\n0.994943 0.360269 0.394813 O\n0.005057 0.639731 0.894813 O\n0.639731 0.005057 0.894813 O\n0.360269 0.994943 0.394813 O\n0.088644 0.617189 0.179918 O\n0.911356 0.382811 0.679918 O\n0.382811 0.911356 0.679918 O\n0.617189 0.088644 0.179918 O\n0.155982 0.155982 0.683590 O\n0.844018 0.844018 0.183590 O\n0.681737 0.365985 0.081451 O\n0.318263 0.634015 0.581451 O\n0.634015 0.318263 0.581451 O\n0.365985 0.681737 0.081451 O\n0.793281 0.523332 0.213200 O\n0.206719 0.476668 0.713200 O\n0.476668 0.206719 0.713200 O\n0.523332 0.793281 0.213200 O\n0.129883 0.854831 0.435114 O\n0.870117 0.145169 0.935114 O\n0.145169 0.870117 0.935114 O\n0.854831 0.129883 0.435114 O\n0.333152 0.333152 0.469380 O\n0.666848 0.666848 0.969380 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ca",
"Y",
"Si",
"C",
"O"
],
"chemical_system": "C-Ca-O-Si-Y",
"density": 2.7321707708628016,
"density_atomic": 0.07224581532865948,
"volume": 941.23098605304,
"volume_molar": 8.335625714242653,
"formula_full": "Ca4 Y4 Si8 C6 O46",
"formula_reduced": "Ca2Y2Si4C3O23",
"formula_anonymous": "A2B2C3D4E23",
"energy": -526.06560362,
"energy_per_atom": -7.7362588767647065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.46360362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9234326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.211000Z",
"spacegroup": 36
},
{
"id": "mp-23806",
"created_at": "2022-09-04T14:42:08.337338Z",
"structure_string": "Ba8 As8 H24 O40\n1.0\n7.982275 0.000000 0.000000\n0.000000 8.787074 0.000000\n0.000000 0.000000 14.888556\nBa As H O\n8 8 24 40\ndirect\n0.136069 0.184393 0.417478 Ba\n0.636069 0.315607 0.582522 Ba\n0.863931 0.684393 0.082522 Ba\n0.363931 0.815607 0.917478 Ba\n0.863931 0.815607 0.582522 Ba\n0.363931 0.684393 0.417478 Ba\n0.136069 0.315607 0.917478 Ba\n0.636069 0.184393 0.082522 Ba\n0.649822 0.062020 0.385293 As\n0.149822 0.437980 0.614707 As\n0.350178 0.562020 0.114707 As\n0.850178 0.937980 0.885293 As\n0.350178 0.937980 0.614707 As\n0.850178 0.562020 0.385293 As\n0.649822 0.437980 0.885293 As\n0.149822 0.062020 0.114707 As\n0.901205 0.400484 0.225824 H\n0.401205 0.099516 0.774176 H\n0.098795 0.900484 0.274176 H\n0.598795 0.599516 0.725824 H\n0.098795 0.599516 0.774176 H\n0.598795 0.900484 0.225824 H\n0.901205 0.099516 0.725824 H\n0.401205 0.400484 0.274176 H\n0.949015 0.322275 0.131840 H\n0.449015 0.177725 0.868160 H\n0.050985 0.822275 0.368160 H\n0.550985 0.677725 0.631840 H\n0.050985 0.677725 0.868160 H\n0.550985 0.822275 0.131840 H\n0.949015 0.177725 0.631840 H\n0.449015 0.322275 0.368160 H\n0.774340 0.259807 0.309167 H\n0.274340 0.240193 0.690833 H\n0.225660 0.759807 0.190833 H\n0.725660 0.740193 0.809167 H\n0.225660 0.740193 0.690833 H\n0.725660 0.759807 0.309167 H\n0.774340 0.240193 0.809167 H\n0.274340 0.259807 0.190833 H\n0.377734 0.097580 0.839962 O\n0.877734 0.402420 0.160038 O\n0.622266 0.597580 0.660038 O\n0.122266 0.902420 0.339962 O\n0.622266 0.902420 0.160038 O\n0.122266 0.597580 0.839962 O\n0.377734 0.402420 0.339962 O\n0.877734 0.097580 0.660038 O\n0.489554 0.163251 0.433148 O\n0.989554 0.336749 0.566852 O\n0.510446 0.663251 0.066852 O\n0.010446 0.836749 0.933148 O\n0.510446 0.836749 0.566852 O\n0.010446 0.663251 0.433148 O\n0.489554 0.336749 0.933148 O\n0.989554 0.163251 0.066852 O\n0.814763 0.056382 0.457855 O\n0.314763 0.443618 0.542145 O\n0.185237 0.556382 0.042145 O\n0.685237 0.943618 0.957855 O\n0.185237 0.943618 0.542145 O\n0.685237 0.556382 0.457855 O\n0.814763 0.443618 0.957855 O\n0.314763 0.056382 0.042145 O\n0.590243 0.889798 0.341888 O\n0.090243 0.610202 0.658112 O\n0.409757 0.389798 0.158112 O\n0.909757 0.110202 0.841888 O\n0.409757 0.110202 0.658112 O\n0.909757 0.389798 0.341888 O\n0.590243 0.610202 0.841888 O\n0.090243 0.889798 0.158112 O\n0.710643 0.166993 0.287269 O\n0.210643 0.333007 0.712731 O\n0.289357 0.666993 0.212731 O\n0.789357 0.833007 0.787269 O\n0.289357 0.833007 0.712731 O\n0.789357 0.666993 0.287269 O\n0.710643 0.333007 0.787269 O\n0.210643 0.166993 0.212731 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 3.7560728515797375,
"density_atomic": 0.07660664428048328,
"volume": 1044.2958408032139,
"volume_molar": 7.861120685499382,
"formula_full": "Ba8 As8 H24 O40",
"formula_reduced": "BaAsH3O5",
"formula_anonymous": "ABC3D5",
"energy": -488.62930683,
"energy_per_atom": -6.107866335375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.14930683,
"band_gap": 3.9765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.699000Z",
"spacegroup": 61
},
{
"id": "mp-1204938",
"created_at": "2022-09-04T14:42:08.399216Z",
"structure_string": "Eu8 Cr8 H8 O40\n1.0\n11.694233 0.000000 0.000000\n0.000000 8.530349 0.000000\n0.000000 7.909690 8.552425\nEu Cr H O\n8 8 8 40\ndirect\n0.942400 0.216890 0.154896 Eu\n0.557600 0.216890 0.654896 Eu\n0.057600 0.783110 0.845104 Eu\n0.442400 0.783110 0.345104 Eu\n0.075008 0.261718 0.817048 Eu\n0.424992 0.261718 0.317048 Eu\n0.924992 0.738282 0.182952 Eu\n0.575008 0.738282 0.682952 Eu\n0.811518 0.602184 0.537453 Cr\n0.688482 0.602184 0.037453 Cr\n0.188482 0.397816 0.462547 Cr\n0.311518 0.397816 0.962547 Cr\n0.676454 0.138194 0.996211 Cr\n0.823546 0.138194 0.496211 Cr\n0.323546 0.861806 0.003789 Cr\n0.176454 0.861806 0.503789 Cr\n0.921941 0.530371 0.807161 H\n0.578059 0.530371 0.307161 H\n0.078059 0.469629 0.192839 H\n0.421941 0.469629 0.692839 H\n0.126520 0.982501 0.150674 H\n0.373480 0.982501 0.650674 H\n0.873480 0.017499 0.849326 H\n0.626520 0.017499 0.349326 H\n0.699946 0.508488 0.511947 O\n0.800054 0.508488 0.011947 O\n0.300054 0.491512 0.488053 O\n0.199946 0.491512 0.988053 O\n0.990861 0.478752 0.872514 O\n0.509139 0.478752 0.372514 O\n0.009139 0.521248 0.127486 O\n0.490861 0.521248 0.627486 O\n0.761581 0.702143 0.610588 O\n0.738419 0.702143 0.110588 O\n0.238419 0.297857 0.389412 O\n0.261581 0.297857 0.889412 O\n0.589757 0.956321 0.143952 O\n0.910243 0.956321 0.643952 O\n0.410243 0.043679 0.856048 O\n0.089757 0.043679 0.356048 O\n0.672526 0.134267 0.855302 O\n0.827474 0.134267 0.355302 O\n0.327474 0.865733 0.144698 O\n0.172526 0.865733 0.644698 O\n0.812744 0.095615 0.061026 O\n0.687256 0.095615 0.561026 O\n0.187256 0.904385 0.938974 O\n0.312744 0.904385 0.438974 O\n0.633430 0.377115 0.917852 O\n0.866570 0.377115 0.417852 O\n0.366570 0.622885 0.082148 O\n0.133430 0.622885 0.582148 O\n0.879009 0.789254 0.365857 O\n0.620991 0.789254 0.865857 O\n0.120991 0.210746 0.634143 O\n0.379009 0.210746 0.134143 O\n0.052577 0.034114 0.096801 O\n0.447423 0.034114 0.596801 O\n0.947423 0.965886 0.903199 O\n0.552577 0.965886 0.403199 O\n0.902617 0.407522 0.666403 O\n0.597383 0.407522 0.166403 O\n0.097383 0.592478 0.333597 O\n0.402617 0.592478 0.833597 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Eu",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-Eu-H-O",
"density": 4.437137132370346,
"density_atomic": 0.07501569846403952,
"volume": 853.1547570763453,
"volume_molar": 8.027840683089622,
"formula_full": "Eu8 Cr8 H8 O40",
"formula_reduced": "EuCrHO5",
"formula_anonymous": "ABCD5",
"energy": -521.20384834,
"energy_per_atom": -8.1438101303125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.73184834,
"band_gap": 0.0004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0000003,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.021000Z",
"spacegroup": 14
},
{
"id": "mp-1043513",
"created_at": "2022-09-04T14:42:08.854605Z",
"structure_string": "Ca4 Fe4 Ge8 O24\n1.0\n1.260884 6.741246 0.761607\n-5.514632 0.139698 5.813896\n5.284743 -0.065502 8.015812\nCa Fe Ge O\n4 4 8 24\ndirect\n0.303271 0.973401 0.723889 Ca\n0.303922 0.473035 0.222795 Ca\n0.696102 0.026945 0.277218 Ca\n0.696722 0.526597 0.776108 Ca\n0.910536 0.169689 0.919877 Fe\n0.089485 0.330306 0.580109 Fe\n0.909751 0.670369 0.420018 Fe\n0.090270 0.829639 0.079959 Fe\n0.383828 0.707513 0.480516 Ge\n0.383782 0.207710 0.980522 Ge\n0.811971 0.944453 0.672307 Ge\n0.812351 0.444178 0.170973 Ge\n0.616217 0.292302 0.519487 Ge\n0.616174 0.792484 0.019478 Ge\n0.187649 0.055819 0.329049 Ge\n0.188022 0.555537 0.827682 Ge\n0.325760 0.933760 0.457017 O\n0.323296 0.433566 0.957439 O\n0.607969 0.850334 0.826299 O\n0.609896 0.349260 0.325685 O\n0.676709 0.066446 0.542562 O\n0.674214 0.566236 0.043017 O\n0.390089 0.150746 0.174321 O\n0.392031 0.649660 0.673701 O\n0.112709 0.236256 0.389546 O\n0.111067 0.735854 0.886782 O\n0.375788 0.269797 0.617852 O\n0.375256 0.771065 0.117542 O\n0.888862 0.764137 0.613178 O\n0.887297 0.263758 0.110460 O\n0.624727 0.728980 0.382435 O\n0.624226 0.230195 0.882174 O\n0.203316 0.580592 0.437728 O\n0.205823 0.078219 0.938169 O\n0.981755 0.077469 0.719589 O\n0.984090 0.576551 0.216577 O\n0.794182 0.421803 0.561817 O\n0.796738 0.919366 0.062262 O\n0.015889 0.923458 0.283470 O\n0.018257 0.422515 0.780391 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Ge",
"O"
],
"chemical_system": "Ca-Fe-Ge-O",
"density": 4.420047015409942,
"density_atomic": 0.07893888690731724,
"volume": 506.7211049854847,
"volume_molar": 7.628864550713317,
"formula_full": "Ca4 Fe4 Ge8 O24",
"formula_reduced": "CaFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -291.33429248,
"energy_per_atom": -7.283357312,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.82229248,
"band_gap": 1.6032000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.459000Z",
"spacegroup": 15
},
{
"id": "mp-1446325",
"created_at": "2022-09-04T14:42:09.030415Z",
"structure_string": "Ti2 Zn4 N4\n1.0\n2.163286 5.172829 0.000000\n-2.163286 5.172829 0.000000\n0.000000 2.768163 5.467166\nTi Zn N\n2 4 4\ndirect\n0.655060 0.655060 0.884694 Ti\n0.344940 0.344940 0.115306 Ti\n0.324503 0.324503 0.605910 Zn\n0.675497 0.675497 0.394090 Zn\n0.981280 0.981280 0.755703 Zn\n0.018720 0.018720 0.244297 Zn\n0.835782 0.835782 0.598878 N\n0.164218 0.164218 0.401122 N\n0.486964 0.486964 0.235992 N\n0.513036 0.513036 0.764008 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"N"
],
"chemical_system": "N-Ti-Zn",
"density": 5.610245809415161,
"density_atomic": 0.08172702346552718,
"volume": 122.3585489347724,
"volume_molar": 7.368604048745475,
"formula_full": "Ti2 Zn4 N4",
"formula_reduced": "Ti(ZnN)2",
"formula_anonymous": "AB2C2",
"energy": -57.82646932,
"energy_per_atom": -5.7826469320000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.38246932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1020838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.879000Z",
"spacegroup": 12
},
{
"id": "mp-554614",
"created_at": "2022-09-04T14:42:09.075440Z",
"structure_string": "Cu6 As4 O16\n1.0\n5.158225 -0.026269 0.000000\n-2.053153 5.114783 0.000000\n0.000000 0.000000 11.798806\nCu As O\n6 4 16\ndirect\n0.245905 0.859777 0.163486 Cu\n0.745905 0.859777 0.336514 Cu\n0.000000 0.500000 0.500000 Cu\n0.254095 0.140223 0.663486 Cu\n0.500000 0.500000 0.000000 Cu\n0.754095 0.140223 0.836514 Cu\n0.892771 0.266717 0.114233 As\n0.607229 0.733283 0.614233 As\n0.392771 0.266717 0.385767 As\n0.107229 0.733283 0.885767 As\n0.789867 0.725707 0.487690 O\n0.670160 0.991954 0.186965 O\n0.170160 0.991954 0.313035 O\n0.698764 0.220369 0.418195 O\n0.407689 0.543009 0.315205 O\n0.289867 0.725707 0.012310 O\n0.829840 0.008046 0.686965 O\n0.301236 0.779631 0.581805 O\n0.210133 0.274293 0.512310 O\n0.907689 0.543009 0.184795 O\n0.801236 0.779631 0.918195 O\n0.198764 0.220369 0.081805 O\n0.592311 0.456991 0.684795 O\n0.329840 0.008046 0.813035 O\n0.092311 0.456991 0.815205 O\n0.710133 0.274293 0.987690 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cu",
"As",
"O"
],
"chemical_system": "As-Cu-O",
"density": 5.008295871937533,
"density_atomic": 0.08369442203416208,
"volume": 310.6539165702992,
"volume_molar": 7.195390820121686,
"formula_full": "Cu6 As4 O16",
"formula_reduced": "Cu3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -156.38103743,
"energy_per_atom": -6.014655285769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.38903743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0020076,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.374000Z",
"spacegroup": 14
},
{
"id": "mp-1018141",
"created_at": "2022-09-04T14:42:09.115931Z",
"structure_string": "Ba1 C2\n1.0\n2.909644 -2.618817 0.000000\n2.909644 2.618817 0.000000\n0.552585 0.000000 3.875421\nBa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.584937 0.584937 0.584937 C\n0.415063 0.415063 0.415063 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"C"
],
"chemical_system": "Ba-C",
"density": 4.536489078011071,
"density_atomic": 0.05079574844267365,
"volume": 59.060060969191106,
"volume_molar": 11.855600015021695,
"formula_full": "Ba1 C2",
"formula_reduced": "BaC2",
"formula_anonymous": "AB2",
"energy": -19.84804982,
"energy_per_atom": -6.616016606666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.84804982,
"band_gap": 1.6496,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001499,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.167000Z",
"spacegroup": 166
},
{
"id": "mp-1518287",
"created_at": "2022-09-04T14:42:08.337433Z",
"structure_string": "Sr8 Bi4 Sb4 O24\n1.0\n8.513448 -0.000000 0.000000\n0.000000 8.513448 -0.000000\n0.000000 0.000000 8.513448\nSr Bi Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.214071 0.294488 0.481104 O\n0.214071 0.705512 0.518896 O\n0.785929 0.294488 0.518896 O\n0.785929 0.705512 0.481104 O\n0.294488 0.481104 0.214071 O\n0.705512 0.518896 0.214071 O\n0.294488 0.518896 0.785929 O\n0.705512 0.481104 0.785929 O\n0.481104 0.214071 0.294488 O\n0.518896 0.214071 0.705512 O\n0.518896 0.785929 0.294488 O\n0.481104 0.785929 0.705512 O\n0.285929 0.205512 0.018896 O\n0.285929 0.794488 0.981104 O\n0.714071 0.205512 0.981104 O\n0.714071 0.794488 0.018896 O\n0.205512 0.018896 0.285929 O\n0.794488 0.981104 0.285929 O\n0.205512 0.981104 0.714071 O\n0.794488 0.018896 0.714071 O\n0.018896 0.285929 0.205512 O\n0.981104 0.285929 0.794488 O\n0.981104 0.714071 0.205512 O\n0.018896 0.714071 0.794488 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Bi",
"Sb",
"O"
],
"chemical_system": "Bi-O-Sb-Sr",
"density": 6.479960815186933,
"density_atomic": 0.06482514967657499,
"volume": 617.0444680740054,
"volume_molar": 9.289821604802468,
"formula_full": "Sr8 Bi4 Sb4 O24",
"formula_reduced": "Sr2BiSbO6",
"formula_anonymous": "ABC2D6",
"energy": -262.18153515,
"energy_per_atom": -6.55453837875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.69353515,
"band_gap": 1.9364,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.367000Z",
"spacegroup": 201
},
{
"id": "mp-982015",
"created_at": "2022-09-04T14:42:08.339580Z",
"structure_string": "La1 Dy1 Mg2\n1.0\n0.000000 3.874312 3.874312\n3.874312 0.000000 3.874312\n3.874312 3.874312 0.000000\nLa Dy Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Dy\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Dy",
"Mg"
],
"chemical_system": "Dy-La-Mg",
"density": 4.997152076957524,
"density_atomic": 0.03439111216080164,
"volume": 116.30912025459669,
"volume_molar": 17.51074734612371,
"formula_full": "La1 Dy1 Mg2",
"formula_reduced": "LaDyMg2",
"formula_anonymous": "ABC2",
"energy": -13.07547485,
"energy_per_atom": -3.2688687125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.07547485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0418714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.409000Z",
"spacegroup": 225
},
{
"id": "mp-1044720",
"created_at": "2022-09-04T14:42:08.341969Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n1.549324 9.123588 0.000000\n-1.549324 9.123588 0.000000\n0.000000 3.879687 8.698338\nCa Cr O\n4 4 8\ndirect\n0.672323 0.672323 0.292230 Ca\n0.327677 0.327677 0.707770 Ca\n0.985907 0.985907 0.300652 Ca\n0.014093 0.014093 0.699348 Ca\n0.353892 0.353892 0.003205 Cr\n0.811680 0.811680 0.362161 Cr\n0.188320 0.188320 0.637839 Cr\n0.646108 0.646108 0.996795 Cr\n0.184194 0.184194 0.849892 O\n0.609613 0.609613 0.662479 O\n0.390387 0.390387 0.337521 O\n0.815806 0.815806 0.150108 O\n0.876292 0.876292 0.836605 O\n0.228411 0.228411 0.404635 O\n0.123708 0.123708 0.163395 O\n0.771589 0.771589 0.595365 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.3512886306804814,
"density_atomic": 0.06506475424792992,
"volume": 245.90886701933638,
"volume_molar": 9.255611320766034,
"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -123.96642501,
"energy_per_atom": -7.747901563125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.47442501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.5160205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.337000Z",
"spacegroup": 12
}
]
}