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=12193",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12191",
"results": [
{
"id": "mp-1209458",
"created_at": "2022-09-04T14:48:19.267291Z",
"structure_string": "Sm4 Sn6 Pb6 S24\n1.0\n-3.968548 0.000000 0.000000\n0.000000 0.000000 -11.719542\n0.000000 -20.605567 0.000000\nSm Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.649643 0.412316 Sm\n0.500000 0.149643 0.587684 Sm\n0.500000 0.824978 0.894396 Sm\n0.500000 0.324978 0.105604 Sm\n0.000000 0.001686 0.749917 Sn\n0.000000 0.501686 0.250083 Sn\n0.000000 0.518601 0.911828 Sn\n0.000000 0.018601 0.088172 Sn\n0.000000 0.994178 0.424736 Sn\n0.000000 0.494178 0.575264 Sn\n0.500000 0.403218 0.742535 Pb\n0.500000 0.903218 0.257465 Pb\n0.500000 0.198632 0.913639 Pb\n0.500000 0.698632 0.086361 Pb\n0.500000 0.770998 0.622923 Pb\n0.500000 0.270998 0.377077 Pb\n0.000000 0.994748 0.874817 S\n0.000000 0.494748 0.125183 S\n0.000000 0.982143 0.626709 S\n0.000000 0.482143 0.373291 S\n0.000000 0.683146 0.511675 S\n0.000000 0.183146 0.488325 S\n0.500000 0.645800 0.257937 S\n0.500000 0.145800 0.742063 S\n0.500000 0.851372 0.756131 S\n0.500000 0.351372 0.243869 S\n0.500000 0.599215 0.841209 S\n0.500000 0.099215 0.158791 S\n0.500000 0.437948 0.981777 S\n0.500000 0.937948 0.018223 S\n0.500000 0.934803 0.489864 S\n0.500000 0.434803 0.510136 S\n0.000000 0.337894 0.842752 S\n0.000000 0.837894 0.157248 S\n0.000000 0.711086 0.970517 S\n0.000000 0.211086 0.029483 S\n0.000000 0.807026 0.359180 S\n0.000000 0.307026 0.640820 S\n0.000000 0.602185 0.677081 S\n0.000000 0.102185 0.322919 S\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sm",
"Sn",
"Pb",
"S"
],
"chemical_system": "Pb-S-Sm-Sn",
"density": 5.763742316179697,
"density_atomic": 0.04173814510849085,
"volume": 958.3559570274899,
"volume_molar": 14.428386178510136,
"formula_full": "Sm4 Sn6 Pb6 S24",
"formula_reduced": "Sm2Sn3(PbS4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -210.09846979,
"energy_per_atom": -5.25246174475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.02646979,
"band_gap": 0.5084,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.761000Z",
"spacegroup": 26
},
{
"id": "mp-1020122",
"created_at": "2022-09-04T14:48:20.959188Z",
"structure_string": "Mg2 S4 O14\n1.0\n4.967835 0.000000 0.000000\n-1.963154 6.766322 0.000000\n-0.674092 -0.575659 8.314248\nMg S O\n2 4 14\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.505462 0.646123 0.768370 S\n0.494538 0.353877 0.231630 S\n0.130884 0.250872 0.688513 S\n0.869116 0.749128 0.311487 S\n0.733040 0.562525 0.817137 O\n0.266960 0.437475 0.182863 O\n0.342086 0.680640 0.898029 O\n0.657914 0.319360 0.101971 O\n0.588831 0.810407 0.667548 O\n0.411169 0.189593 0.332452 O\n0.285049 0.478336 0.638813 O\n0.714951 0.521664 0.361187 O\n0.898154 0.192135 0.563403 O\n0.101846 0.807865 0.436597 O\n0.338872 0.142076 0.678502 O\n0.661128 0.857924 0.321498 O\n0.052261 0.271000 0.851195 O\n0.947739 0.729000 0.148805 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 2.381775118803201,
"density_atomic": 0.07156277891948426,
"volume": 279.4748932612319,
"volume_molar": 8.41518573052557,
"formula_full": "Mg2 S4 O14",
"formula_reduced": "MgS2O7",
"formula_anonymous": "AB2C7",
"energy": -131.98493665,
"energy_per_atom": -6.5992468325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.36693665,
"band_gap": 5.521100000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:39.641000Z",
"spacegroup": 2
},
{
"id": "mp-581913",
"created_at": "2022-09-04T14:48:27.079629Z",
"structure_string": "Sr22 Ge8 N12\n1.0\n7.327120 0.000000 0.000000\n0.000000 7.327120 0.000000\n0.000000 0.000000 18.853331\nSr Ge N\n22 8 12\ndirect\n0.827929 0.672071 0.599048 Sr\n0.221131 0.278869 0.129837 Sr\n0.000000 0.000000 0.726160 Sr\n0.778869 0.278869 0.870163 Sr\n0.327929 0.827929 0.599048 Sr\n0.672071 0.827929 0.400952 Sr\n0.172071 0.327929 0.599048 Sr\n0.721131 0.221131 0.129837 Sr\n0.778869 0.721131 0.129837 Sr\n0.278869 0.221131 0.870163 Sr\n0.172071 0.672071 0.400952 Sr\n0.278869 0.778869 0.129837 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.726160 Sr\n0.672071 0.172071 0.599048 Sr\n0.327929 0.172071 0.400952 Sr\n0.221131 0.721131 0.870163 Sr\n0.827929 0.327929 0.400952 Sr\n0.721131 0.778869 0.870163 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.273840 Sr\n0.500000 0.500000 0.273840 Sr\n0.000000 0.500000 0.258402 Ge\n0.500000 0.000000 0.741598 Ge\n0.000000 0.500000 0.741598 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.000000 0.258402 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.500000 0.500000 0.856035 N\n0.000000 0.000000 0.856035 N\n0.644557 0.855443 0.682993 N\n0.355443 0.855443 0.317007 N\n0.144557 0.644557 0.682993 N\n0.500000 0.500000 0.143965 N\n0.144557 0.355443 0.317007 N\n0.644557 0.144557 0.317007 N\n0.855443 0.355443 0.682993 N\n0.355443 0.144557 0.682993 N\n0.855443 0.644557 0.317007 N\n0.000000 0.000000 0.143965 N\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"N"
],
"chemical_system": "Ge-N-Sr",
"density": 4.3915403236080275,
"density_atomic": 0.04149488731667226,
"volume": 1012.1728896254839,
"volume_molar": 14.5129705113824,
"formula_full": "Sr22 Ge8 N12",
"formula_reduced": "Sr11(Ge2N3)2",
"formula_anonymous": "A4B6C11",
"energy": -203.71146291,
"energy_per_atom": -4.8502729264285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.37946291,
"band_gap": 0.1774,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0658744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:12.016000Z",
"spacegroup": 125
},
{
"id": "mp-768735",
"created_at": "2022-09-04T14:48:18.654592Z",
"structure_string": "Ba8 Sr4 I24\n1.0\n9.774979 0.000000 0.000000\n0.000000 10.876276 0.000000\n0.000000 10.309645 15.426682\nBa Sr I\n8 4 24\ndirect\n0.711235 0.296524 0.091175 Ba\n0.898508 0.642347 0.713393 Ba\n0.398508 0.357653 0.786607 Ba\n0.211235 0.703476 0.408825 Ba\n0.788765 0.296524 0.591175 Ba\n0.601492 0.642347 0.213393 Ba\n0.101492 0.357653 0.286607 Ba\n0.288765 0.703476 0.908825 Ba\n0.650345 0.929100 0.426712 Sr\n0.150345 0.070900 0.073288 Sr\n0.849655 0.929100 0.926712 Sr\n0.349655 0.070900 0.573288 Sr\n0.328843 0.027637 0.410901 I\n0.262668 0.718680 0.707294 I\n0.611603 0.576368 0.864286 I\n0.956328 0.824345 0.488825 I\n0.056121 0.415941 0.925813 I\n0.040349 0.101246 0.226684 I\n0.540349 0.898754 0.273316 I\n0.456328 0.175655 0.011175 I\n0.556121 0.584059 0.574187 I\n0.111603 0.423632 0.635714 I\n0.762668 0.281320 0.792706 I\n0.828843 0.972363 0.089099 I\n0.171157 0.027637 0.910901 I\n0.237332 0.718680 0.207294 I\n0.888397 0.576368 0.364286 I\n0.443879 0.415941 0.425813 I\n0.543672 0.824345 0.988825 I\n0.459651 0.101246 0.726684 I\n0.959651 0.898754 0.773316 I\n0.943879 0.584059 0.074187 I\n0.043672 0.175655 0.511175 I\n0.388397 0.423632 0.135714 I\n0.737332 0.281320 0.292706 I\n0.671157 0.972363 0.589099 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.55083622490675,
"density_atomic": 0.021949969475335694,
"volume": 1640.0933969612927,
"volume_molar": 27.43575915568739,
"formula_full": "Ba8 Sr4 I24",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -130.05026969,
"energy_per_atom": -3.6125074913888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.95426969,
"band_gap": 3.3889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.197000Z",
"spacegroup": 14
},
{
"id": "mp-1178099",
"created_at": "2022-09-04T14:48:24.326175Z",
"structure_string": "Li10 Cr3 Fe3 Ni2 O16\n1.0\n5.978273 0.000000 0.000000\n-2.965730 5.191845 0.000000\n-0.038574 -0.023151 9.861623\nLi Cr Fe Ni O\n10 3 3 2 16\ndirect\n0.792119 0.184426 0.940430 Li\n0.987303 0.983209 0.015443 Li\n0.982537 0.987578 0.514782 Li\n0.786661 0.591415 0.942422 Li\n0.649121 0.324167 0.715461 Li\n0.381215 0.189495 0.940843 Li\n0.190193 0.380962 0.440338 Li\n0.323965 0.648827 0.215732 Li\n0.592002 0.783662 0.441696 Li\n0.186071 0.791459 0.439506 Li\n0.820842 0.151448 0.214706 Cr\n0.820591 0.647044 0.214831 Cr\n0.646915 0.820988 0.714906 Cr\n0.326646 0.151788 0.214869 Fe\n0.152048 0.326684 0.714796 Fe\n0.151889 0.820528 0.715162 Fe\n0.655538 0.318777 0.469926 Ni\n0.319365 0.655117 0.970740 Ni\n0.820137 0.148810 0.598390 O\n0.970985 0.474317 0.333030 O\n0.657061 0.318371 0.098534 O\n0.499261 0.000814 0.333011 O\n0.987052 0.981922 0.325507 O\n0.980908 0.988622 0.826650 O\n0.819851 0.665538 0.597611 O\n0.498225 0.476540 0.332479 O\n0.665713 0.822173 0.098345 O\n0.306454 0.150307 0.595919 O\n0.477022 0.498599 0.833217 O\n0.475689 0.971884 0.833859 O\n0.319279 0.656156 0.596904 O\n0.148904 0.306347 0.097108 O\n0.000638 0.497664 0.833776 O\n0.148226 0.819871 0.098043 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Ni",
"O"
],
"chemical_system": "Cr-Fe-Li-Ni-O",
"density": 4.157267940805415,
"density_atomic": 0.11107928087340442,
"volume": 306.08768559412397,
"volume_molar": 5.421479786913054,
"formula_full": "Li10 Cr3 Fe3 Ni2 O16",
"formula_reduced": "Li10Cr3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -232.16977816,
"energy_per_atom": -6.828522887058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.33077816,
"band_gap": 1.7259000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.697000Z",
"spacegroup": 1
},
{
"id": "mp-559390",
"created_at": "2022-09-04T14:48:26.602039Z",
"structure_string": "Ca6 Al12 O24\n1.0\n4.418013 -7.652223 0.000000\n4.418013 7.652223 0.000000\n0.000000 0.000000 8.202597\nCa Al O\n6 12 24\ndirect\n0.000000 0.000000 0.226259 Ca\n0.000000 0.000000 0.726259 Ca\n0.333333 0.666667 0.736889 Ca\n0.333333 0.666667 0.304233 Ca\n0.666667 0.333333 0.804233 Ca\n0.666667 0.333333 0.236889 Ca\n0.028134 0.343084 0.044232 Al\n0.318281 0.979135 0.436797 Al\n0.314950 0.971866 0.044232 Al\n0.660854 0.681719 0.436797 Al\n0.971866 0.656916 0.544232 Al\n0.681719 0.020865 0.936797 Al\n0.343084 0.314950 0.544232 Al\n0.656916 0.685050 0.044232 Al\n0.979135 0.660854 0.936797 Al\n0.339146 0.318281 0.936797 Al\n0.020865 0.339146 0.436797 Al\n0.685050 0.028134 0.544232 Al\n0.790606 0.582773 0.410013 O\n0.901864 0.447611 0.019224 O\n0.385036 0.264077 0.741344 O\n0.582773 0.792167 0.910013 O\n0.774293 0.886617 0.535363 O\n0.417227 0.207833 0.410013 O\n0.447611 0.545748 0.519224 O\n0.098136 0.552389 0.519224 O\n0.735923 0.120960 0.741344 O\n0.113383 0.887676 0.535363 O\n0.112324 0.225707 0.535363 O\n0.792167 0.209394 0.410013 O\n0.225707 0.113383 0.035363 O\n0.886617 0.112324 0.035363 O\n0.207833 0.790606 0.910013 O\n0.454252 0.901864 0.519224 O\n0.552389 0.454252 0.019224 O\n0.614964 0.735923 0.241344 O\n0.887676 0.774293 0.035363 O\n0.545748 0.098136 0.019224 O\n0.879040 0.614964 0.741344 O\n0.209394 0.417227 0.910013 O\n0.120960 0.385036 0.241344 O\n0.264077 0.879040 0.241344 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.8390154510485806,
"density_atomic": 0.07572744648584319,
"volume": 554.6205761454225,
"volume_molar": 7.95238851890484,
"formula_full": "Ca6 Al12 O24",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -320.47956924,
"energy_per_atom": -7.630465934285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.99156924,
"band_gap": 4.190300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.251000Z",
"spacegroup": 173
},
{
"id": "mp-1045938",
"created_at": "2022-09-04T14:48:18.674536Z",
"structure_string": "Mg4 Ti4 O8\n1.0\n2.891085 0.000000 0.000000\n1.439955 7.791014 0.000000\n1.414931 0.138390 7.908927\nMg Ti O\n4 4 8\ndirect\n0.684553 0.950024 0.187607 Mg\n0.315447 0.049976 0.812393 Mg\n0.433393 0.246596 0.393440 Mg\n0.566607 0.753404 0.606560 Mg\n0.960328 0.660966 0.918557 Ti\n0.322640 0.605865 0.255502 Ti\n0.677360 0.394135 0.744498 Ti\n0.039672 0.339034 0.081443 Ti\n0.678201 0.198195 0.940666 O\n0.129119 0.565940 0.669710 O\n0.870881 0.434060 0.330290 O\n0.321799 0.801805 0.059334 O\n0.935331 0.883797 0.739348 O\n0.696390 0.759120 0.358563 O\n0.064669 0.116203 0.260652 O\n0.303610 0.240880 0.641437 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.8840308973071758,
"density_atomic": 0.08981473037686594,
"volume": 178.14449737658185,
"volume_molar": 6.705070242632666,
"formula_full": "Mg4 Ti4 O8",
"formula_reduced": "MgTiO2",
"formula_anonymous": "ABC2",
"energy": -122.87344256,
"energy_per_atom": -7.67959016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.37744256,
"band_gap": 0.2440999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.736000Z",
"spacegroup": 2
},
{
"id": "mp-504990",
"created_at": "2022-09-04T14:48:21.205149Z",
"structure_string": "Rb4 Ce4 H8 S8 O36\n1.0\n8.908959 0.000000 0.000000\n0.000000 10.288322 0.000000\n0.000000 5.072064 9.337193\nRb Ce H S O\n4 4 8 8 36\ndirect\n0.186520 0.218541 0.306839 Rb\n0.686520 0.781459 0.193161 Rb\n0.813480 0.781459 0.693161 Rb\n0.313480 0.218541 0.806839 Rb\n0.847012 0.263515 0.970523 Ce\n0.347012 0.736485 0.529477 Ce\n0.152988 0.736485 0.029477 Ce\n0.652988 0.263515 0.470523 Ce\n0.519315 0.271326 0.064976 H\n0.019315 0.728674 0.435024 H\n0.480685 0.728674 0.935024 H\n0.980685 0.271326 0.564976 H\n0.534252 0.418249 0.920564 H\n0.034252 0.581751 0.579436 H\n0.465748 0.581751 0.079436 H\n0.965748 0.418249 0.420564 H\n0.817571 0.477405 0.114560 S\n0.317571 0.522595 0.385440 S\n0.182429 0.522595 0.885440 S\n0.682429 0.477405 0.614560 S\n0.869079 0.053514 0.823757 S\n0.369079 0.946486 0.676243 S\n0.130921 0.946486 0.176243 S\n0.630921 0.053514 0.323757 S\n0.895238 0.331924 0.163472 O\n0.395238 0.668076 0.336528 O\n0.104762 0.668076 0.836528 O\n0.604762 0.331924 0.663472 O\n0.754687 0.520354 0.970379 O\n0.254687 0.479646 0.529621 O\n0.245313 0.479646 0.029621 O\n0.745313 0.520354 0.470379 O\n0.923898 0.591510 0.109456 O\n0.423898 0.408490 0.390544 O\n0.076102 0.408490 0.890544 O\n0.576102 0.591510 0.609456 O\n0.696620 0.461480 0.218136 O\n0.196620 0.538520 0.281864 O\n0.303380 0.538520 0.781864 O\n0.803380 0.461480 0.718136 O\n0.974776 0.179697 0.787787 O\n0.474776 0.820303 0.712213 O\n0.025224 0.820303 0.212213 O\n0.525224 0.179697 0.287787 O\n0.760002 0.055126 0.930922 O\n0.260002 0.944874 0.569078 O\n0.239998 0.944874 0.069078 O\n0.739998 0.055126 0.430922 O\n0.949104 0.909025 0.887669 O\n0.449104 0.090975 0.612331 O\n0.050896 0.090975 0.112331 O\n0.550896 0.909025 0.387669 O\n0.790008 0.071428 0.693353 O\n0.290008 0.928572 0.806647 O\n0.209992 0.928572 0.306647 O\n0.709992 0.071428 0.193353 O\n0.552322 0.311438 0.964769 O\n0.052322 0.688562 0.535231 O\n0.447678 0.688562 0.035231 O\n0.947678 0.311438 0.464769 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"H",
"S",
"O"
],
"chemical_system": "Ce-H-O-Rb-S",
"density": 3.381683866141284,
"density_atomic": 0.07010732654637071,
"volume": 855.8306664327661,
"volume_molar": 8.589887899971208,
"formula_full": "Rb4 Ce4 H8 S8 O36",
"formula_reduced": "RbCeH2S2O9",
"formula_anonymous": "ABC2D2E9",
"energy": -402.03713406,
"energy_per_atom": -6.700618901,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.30513406,
"band_gap": 0.0411999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.817000Z",
"spacegroup": 14
},
{
"id": "mp-1113855",
"created_at": "2022-09-04T14:48:25.040890Z",
"structure_string": "Rb2 Sc1 Tl1 F6\n1.0\n0.000000 4.699565 4.699565\n4.699565 0.000000 4.699565\n4.699565 4.699565 0.000000\nRb Sc Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.783327 0.216673 0.216673 F\n0.216673 0.216673 0.783327 F\n0.216673 0.783327 0.783327 F\n0.216673 0.783327 0.216673 F\n0.783327 0.216673 0.783327 F\n0.783327 0.783327 0.216673 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"Tl",
"F"
],
"chemical_system": "F-Rb-Sc-Tl",
"density": 4.273690149136193,
"density_atomic": 0.048172260047338114,
"volume": 207.58835043598035,
"volume_molar": 12.50126266461681,
"formula_full": "Rb2 Sc1 Tl1 F6",
"formula_reduced": "Rb2ScTlF6",
"formula_anonymous": "ABC2D6",
"energy": -55.4104068,
"energy_per_atom": -5.54104068,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.6384068,
"band_gap": 4.9059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:34.687000Z",
"spacegroup": 225
},
{
"id": "mp-11824",
"created_at": "2022-09-04T14:48:18.685230Z",
"structure_string": "Ca3 P1 N1\n1.0\n4.725532 0.000000 0.000000\n0.000000 4.725532 0.000000\n0.000000 0.000000 4.725532\nCa P N\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"P",
"N"
],
"chemical_system": "Ca-N-P",
"density": 2.599830489602434,
"density_atomic": 0.04738248993582699,
"volume": 105.52421383451579,
"volume_molar": 12.709633385995868,
"formula_full": "Ca3 P1 N1",
"formula_reduced": "Ca3PN",
"formula_anonymous": "ABC3",
"energy": -25.21801523,
"energy_per_atom": -5.043603045999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.85701523,
"band_gap": 0.8055999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:59.622000Z",
"spacegroup": 221
},
{
"id": "mp-1219559",
"created_at": "2022-09-04T14:48:18.688812Z",
"structure_string": "Rb1 Na1 Cd3 O4\n1.0\n1.874008 6.563784 0.000000\n-1.874008 6.563784 0.000000\n0.000000 6.514815 6.588864\nRb Na Cd O\n1 1 3 4\ndirect\n0.998664 0.998664 0.999116 Rb\n0.179845 0.179845 0.450174 Na\n0.807883 0.807883 0.555000 Cd\n0.377146 0.377146 0.805838 Cd\n0.630858 0.630858 0.191635 Cd\n0.238428 0.238428 0.151917 O\n0.766130 0.766130 0.833176 O\n0.598188 0.598188 0.646778 O\n0.402857 0.402857 0.366365 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Cd",
"O"
],
"chemical_system": "Cd-Na-O-Rb",
"density": 5.221405110924684,
"density_atomic": 0.05552342511389129,
"volume": 162.09374658603886,
"volume_molar": 10.846126202854395,
"formula_full": "Rb1 Na1 Cd3 O4",
"formula_reduced": "RbNaCd3O4",
"formula_anonymous": "ABC3D4",
"energy": -37.65038191,
"energy_per_atom": -4.183375767777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.90238191,
"band_gap": 0.4397,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.910000Z",
"spacegroup": 8
},
{
"id": "mp-1031691",
"created_at": "2022-09-04T14:48:20.892427Z",
"structure_string": "Mg6 V1 Sn1 O8\n1.0\n8.827688 0.000000 0.000000\n-0.000000 4.461477 0.000000\n0.000000 0.000000 4.461477\nMg V Sn O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261780 -0.000000 0.500000 Mg\n0.738220 0.000000 0.500000 Mg\n0.261780 0.500000 -0.000000 Mg\n0.738220 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 V\n-0.000000 0.500000 0.500000 Sn\n0.256009 0.000000 0.000000 O\n0.743991 0.000000 -0.000000 O\n0.273931 0.500000 0.500000 O\n0.726069 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": [
"Mg",
"V",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-V",
"density": 4.190980232866672,
"density_atomic": 0.09105749327862367,
"volume": 175.7131612556273,
"volume_molar": 6.613558690412288,
"formula_full": "Mg6 V1 Sn1 O8",
"formula_reduced": "Mg6VSnO8",
"formula_anonymous": "ABC6D8",
"energy": -102.96518138,
"energy_per_atom": -6.43532383625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.76918138,
"band_gap": 1.1197000000000008,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0002958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.793000Z",
"spacegroup": 123
}
]
}