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_theoretical&page=11569",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11567",
"results": [
{
"id": "mp-1047895",
"created_at": "2022-09-04T14:43:05.702965Z",
"structure_string": "Mo4 O9\n1.0\n6.803744 0.000000 0.000000\n0.000000 6.803744 0.000000\n0.000000 0.000000 3.851875\nMo O\n4 9\ndirect\n0.626592 0.803577 0.500000 Mo\n0.196423 0.626592 0.500000 Mo\n0.373408 0.196423 0.500000 Mo\n0.803577 0.373408 0.500000 Mo\n0.500000 0.500000 0.500000 O\n0.799802 0.369778 0.000000 O\n0.369778 0.200198 0.000000 O\n0.630222 0.799802 0.000000 O\n0.200198 0.630222 0.000000 O\n0.105684 0.338207 0.500000 O\n0.338207 0.894316 0.500000 O\n0.661793 0.105684 0.500000 O\n0.894316 0.661793 0.500000 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 4.914881045535079,
"density_atomic": 0.07290800900764426,
"volume": 178.30688530579647,
"volume_molar": 8.259916629143707,
"formula_full": "Mo4 O9",
"formula_reduced": "Mo4O9",
"formula_anonymous": "A4B9",
"energy": -112.14373971,
"energy_per_atom": -8.626441516153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.15273971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.882000Z",
"spacegroup": 83
},
{
"id": "mp-775784",
"created_at": "2022-09-04T14:43:05.706299Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.729872 0.000000 0.000000\n-2.905061 8.232534 0.000000\n-2.919675 -4.107441 7.132913\nHf N O\n16 16 8\ndirect\n0.214922 0.965244 0.250193 Hf\n0.996685 0.507825 0.006334 Hf\n0.758980 0.789490 0.035093 Hf\n0.250276 0.714517 0.466523 Hf\n0.531569 0.755022 0.295741 Hf\n0.030686 0.749433 0.778368 Hf\n0.996462 0.009408 0.505663 Hf\n0.505693 0.006078 0.995282 Hf\n0.512679 0.502241 0.509552 Hf\n0.720447 0.456541 0.249436 Hf\n0.291590 0.538251 0.750995 Hf\n0.471432 0.256881 0.717008 Hf\n0.954859 0.239570 0.211734 Hf\n0.742801 0.280693 0.533666 Hf\n0.248438 0.213559 0.954168 Hf\n0.779747 0.030842 0.744694 Hf\n0.274230 0.741079 0.225329 N\n0.260582 0.770584 0.728034 N\n0.014297 0.046707 0.277666 N\n0.531347 0.768177 0.543878 N\n0.462908 0.225673 0.451563 N\n0.967376 0.512486 0.239576 N\n0.727646 0.988214 0.954958 N\n0.222272 0.273866 0.736204 N\n0.993566 0.959052 0.731782 N\n0.772707 0.544798 0.532931 N\n0.737566 0.223066 0.271138 N\n0.543149 0.535420 0.771438 N\n0.758464 0.029789 0.483051 N\n0.953976 0.726114 0.984462 N\n0.731207 0.263055 0.776153 N\n0.506943 0.236118 0.966376 N\n0.487486 0.756801 0.033315 O\n0.053742 0.277618 0.017862 O\n0.238412 0.963822 0.511469 O\n0.450991 0.465331 0.224694 O\n0.226352 0.453645 0.465842 O\n0.274491 0.013123 0.048490 O\n0.766219 0.722893 0.256518 O\n0.036808 0.486974 0.762819 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.391238747695594,
"density_atomic": 0.078028212016543,
"volume": 512.6350965407163,
"volume_molar": 7.717901774710956,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.62313174,
"energy_per_atom": -10.8405782935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.35113174,
"band_gap": 2.091,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.009000Z",
"spacegroup": 1
},
{
"id": "mp-1337690",
"created_at": "2022-09-04T14:43:05.706674Z",
"structure_string": "Ca4 V16 Co8 O56\n1.0\n14.656758 0.000000 0.000000\n0.000000 6.822637 0.000000\n0.000000 2.243062 11.032678\nCa V Co O\n4 16 8 56\ndirect\n0.876408 0.674777 0.971874 Ca\n0.376408 0.325223 0.528126 Ca\n0.123592 0.325223 0.028126 Ca\n0.623592 0.674777 0.471874 Ca\n0.865169 0.159211 0.981663 V\n0.008759 0.581729 0.686745 V\n0.491241 0.581729 0.186745 V\n0.991241 0.418271 0.313255 V\n0.703641 0.492535 0.793779 V\n0.203641 0.507465 0.706221 V\n0.296359 0.507465 0.206221 V\n0.796359 0.492535 0.293779 V\n0.508759 0.418271 0.813255 V\n0.136871 0.127262 0.480702 V\n0.636871 0.872738 0.019298 V\n0.863129 0.872738 0.519298 V\n0.365169 0.840789 0.518337 V\n0.634831 0.159211 0.481663 V\n0.134831 0.840789 0.018337 V\n0.363129 0.127262 0.980702 V\n0.670872 0.361498 0.078513 Co\n0.170872 0.638502 0.421487 Co\n0.329128 0.638502 0.921487 Co\n0.829128 0.361498 0.578513 Co\n0.755984 0.002525 0.247521 Co\n0.255984 0.997475 0.252479 Co\n0.244016 0.997475 0.752479 Co\n0.744016 0.002525 0.747521 Co\n0.972292 0.249201 0.971059 O\n0.472292 0.750799 0.528941 O\n0.027708 0.750799 0.028941 O\n0.527708 0.249201 0.471059 O\n0.840120 0.007506 0.875198 O\n0.340120 0.992494 0.624802 O\n0.159880 0.992494 0.124802 O\n0.659880 0.007506 0.375198 O\n0.846221 0.007827 0.125048 O\n0.346221 0.992173 0.374952 O\n0.153779 0.992173 0.874952 O\n0.653779 0.007827 0.625048 O\n0.290896 0.333044 0.951159 O\n0.790896 0.666956 0.548841 O\n0.709104 0.666956 0.048841 O\n0.209104 0.333044 0.451159 O\n0.355525 0.021086 0.129531 O\n0.855525 0.978914 0.370469 O\n0.644475 0.978914 0.870469 O\n0.144475 0.021086 0.629531 O\n0.334943 0.940419 0.893893 O\n0.433884 0.604747 0.833271 O\n0.834943 0.059581 0.606107 O\n0.165057 0.940419 0.393893 O\n0.469396 0.309182 0.705394 O\n0.969396 0.690818 0.794606 O\n0.530604 0.690818 0.294606 O\n0.030604 0.309182 0.205394 O\n0.473572 0.225975 0.947934 O\n0.973572 0.774025 0.552066 O\n0.526428 0.774025 0.052066 O\n0.026428 0.225975 0.447934 O\n0.893189 0.560887 0.202813 O\n0.393189 0.439113 0.297187 O\n0.106811 0.439113 0.797187 O\n0.606811 0.560887 0.702813 O\n0.748958 0.305932 0.221987 O\n0.248958 0.694068 0.278013 O\n0.251042 0.694068 0.778013 O\n0.751042 0.305932 0.721987 O\n0.710226 0.369420 0.463074 O\n0.210226 0.630580 0.036926 O\n0.289774 0.630580 0.536926 O\n0.789774 0.369420 0.963074 O\n0.734209 0.705869 0.290600 O\n0.234209 0.294131 0.209400 O\n0.265791 0.294131 0.709400 O\n0.765791 0.705869 0.790600 O\n0.877744 0.403396 0.413352 O\n0.377744 0.596604 0.086648 O\n0.122256 0.596604 0.586648 O\n0.622256 0.403396 0.913352 O\n0.066116 0.604747 0.333271 O\n0.566116 0.395253 0.166729 O\n0.933884 0.395253 0.666729 O\n0.665057 0.059581 0.106107 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Ca",
"V",
"Co",
"O"
],
"chemical_system": "Ca-Co-O-V",
"density": 3.5262626975763163,
"density_atomic": 0.07613917393493744,
"volume": 1103.2428598684273,
"volume_molar": 7.909385469753125,
"formula_full": "Ca4 V16 Co8 O56",
"formula_reduced": "CaV4(CoO7)2",
"formula_anonymous": "AB2C4D14",
"energy": -666.30111596,
"energy_per_atom": -7.9321561423809515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.52511596,
"band_gap": 0.2182999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0006146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.603000Z",
"spacegroup": 14
},
{
"id": "mp-1220853",
"created_at": "2022-09-04T14:43:05.720810Z",
"structure_string": "Na4 Al4 Ge4 O16\n1.0\n2.879382 0.000000 0.000000\n0.000000 8.962525 0.000000\n0.000000 0.000000 10.487892\nNa Al Ge O\n4 4 4 16\ndirect\n0.500000 0.256892 0.900592 Na\n0.500000 0.756892 0.099408 Na\n0.000000 0.740567 0.591839 Na\n0.000000 0.240567 0.408161 Na\n0.500000 0.434645 0.138643 Al\n0.500000 0.934645 0.861357 Al\n0.500000 0.421826 0.647118 Al\n0.500000 0.921826 0.352882 Al\n0.000000 0.557857 0.362199 Ge\n0.000000 0.057857 0.637801 Ge\n0.000000 0.584506 0.851387 Ge\n0.000000 0.084506 0.148613 Ge\n0.500000 0.119621 0.266933 O\n0.500000 0.619621 0.733067 O\n0.000000 0.891281 0.235381 O\n0.000000 0.391281 0.764619 O\n0.500000 0.420976 0.325798 O\n0.500000 0.920976 0.674202 O\n0.000000 0.569972 0.178892 O\n0.000000 0.069972 0.821108 O\n0.500000 0.026002 0.035590 O\n0.500000 0.526002 0.964410 O\n0.000000 0.978578 0.464557 O\n0.000000 0.478578 0.535443 O\n0.500000 0.201845 0.602717 O\n0.500000 0.701845 0.397283 O\n0.000000 0.795433 0.899839 O\n0.000000 0.295433 0.100161 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Al",
"Ge",
"O"
],
"chemical_system": "Al-Ge-Na-O",
"density": 4.5795582557307455,
"density_atomic": 0.1034523020912118,
"volume": 270.6561326717792,
"volume_molar": 5.821176173238175,
"formula_full": "Na4 Al4 Ge4 O16",
"formula_reduced": "NaAlGeO4",
"formula_anonymous": "ABCD4",
"energy": -189.78550071,
"energy_per_atom": -6.778053596785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.79350071,
"band_gap": 3.1446000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.429000Z",
"spacegroup": 26
},
{
"id": "mp-756094",
"created_at": "2022-09-04T14:43:06.088266Z",
"structure_string": "Li1 Fe1 S2\n1.0\n1.706732 -2.956147 0.000000\n1.706732 2.956147 0.000000\n0.000000 0.000000 5.730502\nLi Fe S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.208742 S\n0.666667 0.333333 0.791258 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.644613266960636,
"density_atomic": 0.06917449058270131,
"volume": 57.824784343266174,
"volume_molar": 8.705724768294827,
"formula_full": "Li1 Fe1 S2",
"formula_reduced": "LiFeS2",
"formula_anonymous": "ABC2",
"energy": -22.4961964,
"energy_per_atom": -5.6240491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.4901964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9934874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.383000Z",
"spacegroup": 164
},
{
"id": "mp-1173176",
"created_at": "2022-09-04T14:43:05.720447Z",
"structure_string": "Te6 As12 O24\n1.0\n4.254633 0.000000 0.000000\n0.227640 5.403560 0.000000\n1.064670 0.218627 39.836132\nTe As O\n6 12 24\ndirect\n0.142434 0.261088 0.974777 Te\n0.456331 0.390719 0.860726 Te\n0.983695 0.412302 0.777157 Te\n0.503132 0.363741 0.692399 Te\n0.044076 0.311144 0.608180 Te\n0.466547 0.218767 0.519939 Te\n0.550677 0.863883 0.969314 As\n0.973844 0.093874 0.882617 As\n0.492948 0.130163 0.801098 As\n0.004400 0.074987 0.719656 As\n0.545762 0.048190 0.640047 As\n0.087717 0.954270 0.560322 As\n0.431738 0.857780 0.475214 As\n0.000790 0.844708 0.390056 As\n0.544457 0.905820 0.302829 As\n0.019477 0.693353 0.203374 As\n0.507063 0.856767 0.107092 As\n0.100369 0.813189 0.039080 As\n0.299033 0.704877 0.938561 O\n0.439497 0.450445 0.937629 O\n0.011620 0.890198 0.844842 O\n0.971748 0.638017 0.855900 O\n0.497552 0.889207 0.744494 O\n0.994038 0.864496 0.672628 O\n0.995970 0.610292 0.675414 O\n0.495648 0.638822 0.748547 O\n0.420302 0.789426 0.584087 O\n0.441684 0.530369 0.575342 O\n0.025955 0.940075 0.458070 O\n0.031465 0.739420 0.485196 O\n0.382688 0.992984 0.395259 O\n0.412901 0.734249 0.380104 O\n0.953867 0.002787 0.348054 O\n0.904699 0.794677 0.324286 O\n0.690492 0.859426 0.258868 O\n0.529479 0.638260 0.275417 O\n0.951785 0.016857 0.192282 O\n0.069811 0.849017 0.162657 O\n0.351986 0.976812 0.067548 O\n0.406206 0.564881 0.110172 O\n0.953573 0.078136 0.016748 O\n0.412533 0.715530 0.007350 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Te",
"As",
"O"
],
"chemical_system": "As-O-Te",
"density": 3.714467116475123,
"density_atomic": 0.04585957706892187,
"volume": 915.8392354312089,
"volume_molar": 13.131697117375046,
"formula_full": "Te6 As12 O24",
"formula_reduced": "Te(AsO2)2",
"formula_anonymous": "AB2C4",
"energy": -204.29685946,
"energy_per_atom": -4.86421093952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.43285946,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5246398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.647000Z",
"spacegroup": 1
},
{
"id": "mp-1192884",
"created_at": "2022-09-04T14:43:05.724891Z",
"structure_string": "Fe23 C6\n1.0\n0.000000 5.222762 5.222762\n5.222762 0.000000 5.222762\n5.222762 5.222762 0.000000\nFe C\n23 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.616317 0.616317 0.151048 Fe\n0.616317 0.151048 0.616317 Fe\n0.151048 0.616317 0.616317 Fe\n0.616317 0.616317 0.616317 Fe\n0.383683 0.383683 0.848952 Fe\n0.383683 0.848952 0.383683 Fe\n0.848952 0.383683 0.383683 Fe\n0.383683 0.383683 0.383683 Fe\n0.000000 0.000000 0.338399 Fe\n0.661601 0.000000 0.338399 Fe\n0.000000 0.661601 0.338399 Fe\n0.661601 0.338399 0.000000 Fe\n0.000000 0.338399 0.000000 Fe\n0.000000 0.338399 0.661601 Fe\n0.338399 0.661601 0.000000 Fe\n0.338399 0.000000 0.661601 Fe\n0.338399 0.000000 0.000000 Fe\n0.000000 0.000000 0.661601 Fe\n0.000000 0.661601 0.000000 Fe\n0.661601 0.000000 0.000000 Fe\n0.277410 0.277410 0.722590 C\n0.722590 0.277410 0.722590 C\n0.277410 0.722590 0.722590 C\n0.722590 0.722590 0.277410 C\n0.277410 0.722590 0.277410 C\n0.722590 0.277410 0.277410 C\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Fe",
"C"
],
"chemical_system": "C-Fe",
"density": 7.905656438602252,
"density_atomic": 0.10178113638456664,
"volume": 284.9250954560707,
"volume_molar": 5.9167552789410145,
"formula_full": "Fe23 C6",
"formula_reduced": "Fe23C6",
"formula_anonymous": "A6B23",
"energy": -248.65189878,
"energy_per_atom": -8.574203406206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.65189878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.6359749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.991000Z",
"spacegroup": 225
},
{
"id": "mp-26089",
"created_at": "2022-09-04T14:43:05.726530Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n3.252964 7.053834 -2.495781\n0.000156 0.000263 9.984084\n8.842780 0.005719 0.000140\nLi Co P O\n8 4 8 28\ndirect\n0.120681 0.335044 0.052502 Li\n0.120686 0.835046 0.052495 Li\n0.879323 0.024708 0.447499 Li\n0.879317 0.524702 0.447505 Li\n0.879313 0.164955 0.947505 Li\n0.879318 0.664956 0.947499 Li\n0.120682 0.475298 0.552496 Li\n0.120677 0.975293 0.552501 Li\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.500001 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.704248 0.368625 0.184849 P\n0.704238 0.868623 0.184864 P\n0.704273 0.233499 0.684843 P\n0.704265 0.733495 0.684858 P\n0.295760 0.131376 0.815137 P\n0.295750 0.631375 0.815152 P\n0.295735 0.266505 0.315142 P\n0.295727 0.766501 0.315157 P\n0.499997 0.238343 0.249995 O\n0.499993 0.738337 0.250014 O\n0.500009 0.261663 0.749985 O\n0.500004 0.761658 0.750006 O\n0.291061 0.334549 0.160606 O\n0.291072 0.834537 0.160607 O\n0.708921 0.439000 0.339398 O\n0.708934 0.939036 0.339384 O\n0.291066 0.060965 0.660616 O\n0.291080 0.561000 0.660603 O\n0.708928 0.165462 0.839392 O\n0.708938 0.665451 0.839393 O\n0.700275 0.126900 0.558741 O\n0.700256 0.626883 0.558779 O\n0.299743 0.373117 0.441222 O\n0.299726 0.873099 0.441259 O\n0.299752 0.026776 0.941200 O\n0.299732 0.526775 0.941235 O\n0.700267 0.473223 0.058767 O\n0.700247 0.973225 0.058799 O\n0.855100 0.300755 0.111182 O\n0.855099 0.800750 0.111189 O\n0.144902 0.199249 0.888810 O\n0.144900 0.699244 0.888818 O\n0.855113 0.376759 0.611162 O\n0.855109 0.876761 0.611169 O\n0.144894 0.123241 0.388830 O\n0.144886 0.623241 0.388837 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.632597496292656,
"density_atomic": 0.07709823882956622,
"volume": 622.5823148322371,
"volume_molar": 7.810996530429932,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -346.37986745,
"energy_per_atom": -7.2162472385416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.59186745,
"band_gap": 2.6793,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.936000Z",
"spacegroup": 15
},
{
"id": "mp-1228297",
"created_at": "2022-09-04T14:43:05.742846Z",
"structure_string": "Ba6 Dy2 Ir2 Ru2 O18\n1.0\n2.974329 -5.151688 0.000000\n2.974329 5.151688 0.000000\n0.000000 0.000000 14.734174\nBa Dy Ir Ru O\n6 2 2 2 18\ndirect\n0.000000 0.000000 0.749807 Ba\n0.000000 0.000000 0.249807 Ba\n0.666667 0.333333 0.404378 Ba\n0.333333 0.666667 0.596490 Ba\n0.333333 0.666667 0.904378 Ba\n0.666667 0.333333 0.096490 Ba\n0.000000 0.000000 0.501172 Dy\n0.000000 0.000000 0.001172 Dy\n0.666667 0.333333 0.664750 Ir\n0.333333 0.666667 0.164750 Ir\n0.333333 0.666667 0.336706 Ru\n0.666667 0.333333 0.836706 Ru\n0.509379 0.018758 0.750706 O\n0.509379 0.490621 0.750706 O\n0.981242 0.490621 0.750706 O\n0.490621 0.981242 0.250706 O\n0.490621 0.509379 0.250706 O\n0.018758 0.509379 0.250706 O\n0.824280 0.648559 0.910646 O\n0.824280 0.175720 0.910646 O\n0.351441 0.175720 0.910646 O\n0.175186 0.350373 0.087551 O\n0.175186 0.824814 0.087551 O\n0.649627 0.824814 0.087551 O\n0.175720 0.351441 0.410646 O\n0.175720 0.824280 0.410646 O\n0.648559 0.824280 0.410646 O\n0.824814 0.649627 0.587551 O\n0.824814 0.175186 0.587551 O\n0.350373 0.175186 0.587551 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Dy",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Dy-Ir-O-Ru",
"density": 7.441549349032715,
"density_atomic": 0.06643958424809558,
"volume": 451.5380452709548,
"volume_molar": 9.064085557056474,
"formula_full": "Ba6 Dy2 Ir2 Ru2 O18",
"formula_reduced": "Ba3DyIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -223.6774161,
"energy_per_atom": -7.45591387,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.3114161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0041046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.239000Z",
"spacegroup": 186
},
{
"id": "mp-1284451",
"created_at": "2022-09-04T14:43:05.721156Z",
"structure_string": "Li2 Mn6 O8\n1.0\n1.855198 2.552656 0.120547\n-0.035085 -0.048279 -6.307709\n-6.859462 4.985262 0.000001\nLi Mn O\n2 6 8\ndirect\n0.500002 0.750000 0.749196 Li\n0.500001 0.250000 0.249885 Li\n0.994695 0.004284 0.996881 Mn\n0.006330 0.496045 0.502450 Mn\n0.005304 0.495717 0.996880 Mn\n0.993672 0.003954 0.502453 Mn\n0.499993 0.250001 0.750132 Mn\n0.500002 0.749998 0.250612 Mn\n0.054046 0.520197 0.253013 O\n0.989686 0.998973 0.746988 O\n0.010307 0.501028 0.746988 O\n0.945959 0.979803 0.253014 O\n0.500002 0.750000 0.016201 O\n0.500000 0.250000 0.491237 O\n0.500000 0.250000 0.008460 O\n0.500002 0.750000 0.485610 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.640443636507977,
"density_atomic": 0.09482954173169493,
"volume": 168.72379332243796,
"volume_molar": 6.350490205930434,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
"energy": -131.13031528,
"energy_per_atom": -8.195644705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.62631528,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0005626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.610000Z",
"spacegroup": 10
},
{
"id": "mp-778408",
"created_at": "2022-09-04T14:43:05.749720Z",
"structure_string": "Hg2 Bi2 O6\n1.0\n5.355530 -2.967571 0.000000\n5.355530 2.967571 0.000000\n3.711159 0.000000 4.869854\nHg Bi O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n0.250000 0.626841 0.873159 O\n0.126841 0.750000 0.373159 O\n0.373159 0.126841 0.750000 O\n0.626841 0.873159 0.250000 O\n0.873159 0.250000 0.626841 O\n0.750000 0.373159 0.126841 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hg",
"Bi",
"O"
],
"chemical_system": "Bi-Hg-O",
"density": 9.817158334809003,
"density_atomic": 0.0646026731028503,
"volume": 154.79235641038505,
"volume_molar": 9.32181358875427,
"formula_full": "Hg2 Bi2 O6",
"formula_reduced": "HgBiO3",
"formula_anonymous": "ABC3",
"energy": -49.01532607,
"energy_per_atom": -4.901532607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.89332607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.96e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.478000Z",
"spacegroup": 167
},
{
"id": "mp-1214250",
"created_at": "2022-09-04T14:43:05.750494Z",
"structure_string": "C12 N12 O6\n1.0\n4.720339 -8.175867 0.000000\n4.720339 8.175867 0.000000\n0.000000 0.000000 6.160698\nC N O\n12 12 6\ndirect\n0.843838 0.375241 0.750000 C\n0.156162 0.624759 0.250000 C\n0.531403 0.156162 0.750000 C\n0.468597 0.843838 0.250000 C\n0.624759 0.468597 0.750000 C\n0.375241 0.531403 0.250000 C\n0.705665 0.206879 0.750000 C\n0.294335 0.793121 0.250000 C\n0.501214 0.294335 0.750000 C\n0.498786 0.705665 0.250000 C\n0.793121 0.498786 0.750000 C\n0.206879 0.501214 0.250000 C\n0.743291 0.089763 0.750000 N\n0.256709 0.910237 0.250000 N\n0.346471 0.256709 0.750000 N\n0.653529 0.743291 0.250000 N\n0.910237 0.653529 0.750000 N\n0.089763 0.346471 0.250000 N\n0.778467 0.990868 0.750000 N\n0.221533 0.009132 0.250000 N\n0.212402 0.221533 0.750000 N\n0.787598 0.778467 0.250000 N\n0.009132 0.787598 0.750000 N\n0.990868 0.212402 0.250000 N\n0.988607 0.409011 0.750000 O\n0.011393 0.590989 0.250000 O\n0.420404 0.011393 0.750000 O\n0.579596 0.988607 0.250000 O\n0.590989 0.579596 0.750000 O\n0.409011 0.420404 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"C",
"N",
"O"
],
"chemical_system": "C-N-O",
"density": 1.425478617251156,
"density_atomic": 0.06308909994108274,
"volume": 475.5179583797552,
"volume_molar": 9.545453597569024,
"formula_full": "C12 N12 O6",
"formula_reduced": "C2N2O",
"formula_anonymous": "AB2C2",
"energy": -246.60771307,
"energy_per_atom": -8.220257102333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.15371307,
"band_gap": 2.2087,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030205,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.649000Z",
"spacegroup": 176
}
]
}