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_per_atom&page=1737",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=1735",
"results": [
{
"id": "mp-1147722",
"created_at": "2022-09-04T14:41:21.540320Z",
"structure_string": "Ca2 Cu1 S1 O2\n1.0\n-1.938462 1.938462 8.010780\n1.938462 -1.938462 8.010780\n1.938462 1.938462 -8.010780\nCa Cu S O\n2 1 1 2\ndirect\n0.316926 0.316926 0.000000 Ca\n0.683074 0.683074 0.000000 Ca\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 S\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"S",
"O"
],
"chemical_system": "Ca-Cu-O-S",
"density": 2.8653242680323427,
"density_atomic": 0.049831260210577,
"volume": 120.40634683219314,
"volume_molar": 12.085066150347453,
"formula_full": "Ca2 Cu1 S1 O2",
"formula_reduced": "Ca2CuSO2",
"formula_anonymous": "ABC2D2",
"energy": -33.18646304,
"energy_per_atom": -5.531077173333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.309463040000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7660437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.834000Z",
"spacegroup": 139
},
{
"id": "mp-1338829",
"created_at": "2022-09-04T14:41:21.541905Z",
"structure_string": "Zn8 Co24 O56\n1.0\n13.692790 0.000000 0.000000\n0.000000 6.542450 0.000000\n0.000000 2.698302 11.254290\nZn Co O\n8 24 56\ndirect\n0.510318 0.923290 0.764258 Zn\n0.884718 0.686731 0.925122 Zn\n0.384718 0.313269 0.574878 Zn\n0.115282 0.313269 0.074878 Zn\n0.615282 0.686731 0.425122 Zn\n0.989682 0.923290 0.264258 Zn\n0.489682 0.076710 0.235742 Zn\n0.010318 0.076710 0.735742 Zn\n0.887971 0.168944 0.991638 Co\n0.013216 0.592696 0.678590 Co\n0.486784 0.592696 0.178590 Co\n0.986784 0.407304 0.321410 Co\n0.706878 0.499882 0.796208 Co\n0.206878 0.500118 0.703792 Co\n0.293122 0.500118 0.203792 Co\n0.793122 0.499882 0.296208 Co\n0.513216 0.407304 0.821410 Co\n0.145250 0.119849 0.482632 Co\n0.645250 0.880151 0.017368 Co\n0.854750 0.880151 0.517368 Co\n0.387971 0.831056 0.508362 Co\n0.612029 0.168944 0.491638 Co\n0.112029 0.831056 0.008362 Co\n0.354750 0.119849 0.982632 Co\n0.678708 0.368830 0.076767 Co\n0.178708 0.631170 0.423233 Co\n0.321292 0.631170 0.923233 Co\n0.821292 0.368830 0.576767 Co\n0.763739 0.006290 0.244680 Co\n0.263739 0.993710 0.255320 Co\n0.236261 0.993710 0.755320 Co\n0.736261 0.006290 0.744680 Co\n0.002902 0.278794 0.972361 O\n0.502902 0.721206 0.527639 O\n0.997098 0.721206 0.027639 O\n0.497098 0.278794 0.472361 O\n0.854201 0.007119 0.894669 O\n0.354201 0.992881 0.605331 O\n0.145799 0.992881 0.105331 O\n0.645799 0.007119 0.394669 O\n0.877188 0.009656 0.141184 O\n0.377188 0.990344 0.358816 O\n0.122812 0.990344 0.858816 O\n0.622812 0.009656 0.641184 O\n0.286955 0.348311 0.940047 O\n0.786955 0.651689 0.559953 O\n0.713045 0.651689 0.059953 O\n0.213045 0.348311 0.440047 O\n0.364953 0.020560 0.139715 O\n0.864953 0.979440 0.360285 O\n0.635047 0.979440 0.860285 O\n0.135047 0.020560 0.639715 O\n0.330500 0.931821 0.890081 O\n0.440610 0.648550 0.835725 O\n0.830500 0.068179 0.609919 O\n0.169500 0.931821 0.390081 O\n0.479674 0.248788 0.726669 O\n0.979674 0.751212 0.773331 O\n0.520326 0.751212 0.273331 O\n0.020326 0.248788 0.226669 O\n0.471384 0.216139 0.951901 O\n0.971384 0.783861 0.548099 O\n0.528616 0.783861 0.048099 O\n0.028616 0.216139 0.451901 O\n0.907065 0.591756 0.218986 O\n0.407065 0.408244 0.281014 O\n0.092935 0.408244 0.781014 O\n0.592935 0.591756 0.718986 O\n0.750537 0.302988 0.218727 O\n0.250537 0.697012 0.281273 O\n0.249463 0.697012 0.781273 O\n0.749463 0.302988 0.718727 O\n0.690448 0.400520 0.469413 O\n0.190448 0.599480 0.030587 O\n0.309552 0.599480 0.530587 O\n0.809552 0.400520 0.969413 O\n0.722153 0.735987 0.293084 O\n0.222153 0.264013 0.206916 O\n0.277847 0.264013 0.706916 O\n0.777847 0.735987 0.793084 O\n0.875388 0.416730 0.424958 O\n0.375388 0.583270 0.075042 O\n0.124612 0.583270 0.575042 O\n0.624612 0.416730 0.924958 O\n0.059390 0.648550 0.335725 O\n0.559390 0.351450 0.164275 O\n0.940610 0.351450 0.664275 O\n0.669500 0.068179 0.109919 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Zn",
"Co",
"O"
],
"chemical_system": "Co-O-Zn",
"density": 4.667051100593003,
"density_atomic": 0.0872835115769568,
"volume": 1008.2087488243583,
"volume_molar": 6.89951704645883,
"formula_full": "Zn8 Co24 O56",
"formula_reduced": "ZnCo3O7",
"formula_anonymous": "AB3C7",
"energy": -542.2605952199999,
"energy_per_atom": -6.16205221840909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -464.47659522,
"band_gap": 0.0181,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.164000Z",
"spacegroup": 14
},
{
"id": "mp-973153",
"created_at": "2022-09-04T14:41:25.435823Z",
"structure_string": "Sc1 Al1 Pt2\n1.0\n0.000000 3.199547 3.199547\n3.199547 0.000000 3.199547\n3.199547 3.199547 0.000000\nSc Al Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Pt"
],
"chemical_system": "Al-Pt-Sc",
"density": 11.7137165430801,
"density_atomic": 0.061061084458497526,
"volume": 65.50817161982688,
"volume_molar": 9.862485760620867,
"formula_full": "Sc1 Al1 Pt2",
"formula_reduced": "ScAlPt2",
"formula_anonymous": "ABC2",
"energy": -26.68008984,
"energy_per_atom": -6.67002246,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.68008984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.943000Z",
"spacegroup": 225
},
{
"id": "mp-1181395",
"created_at": "2022-09-04T14:41:21.065585Z",
"structure_string": "La8 S12 O64\n1.0\n7.297124 0.000000 0.000000\n0.000000 12.775180 0.000000\n0.000000 11.996578 14.205891\nLa S O\n8 12 64\ndirect\n0.870925 0.235074 0.081622 La\n0.629075 0.235074 0.581622 La\n0.129075 0.764926 0.918378 La\n0.370925 0.764926 0.418378 La\n0.087236 0.164949 0.313900 La\n0.412764 0.164949 0.813900 La\n0.912764 0.835051 0.686100 La\n0.587236 0.835051 0.186100 La\n0.623663 0.187012 0.948479 S\n0.876337 0.187012 0.448479 S\n0.376337 0.812988 0.051521 S\n0.123663 0.812988 0.551521 S\n0.816629 0.462741 0.099725 S\n0.683371 0.462741 0.599725 S\n0.183371 0.537259 0.900275 S\n0.316629 0.537259 0.400275 S\n0.877107 0.908608 0.304948 S\n0.622893 0.908608 0.804948 S\n0.122893 0.091392 0.695052 S\n0.377107 0.091392 0.195052 S\n0.710158 0.841568 0.361976 O\n0.789842 0.841568 0.861976 O\n0.289842 0.158432 0.638024 O\n0.210158 0.158432 0.138024 O\n0.853660 0.936976 0.212912 O\n0.646340 0.936976 0.712912 O\n0.146340 0.063024 0.787088 O\n0.353660 0.063024 0.287088 O\n0.897453 0.050416 0.275275 O\n0.602547 0.050416 0.775275 O\n0.102547 0.949584 0.724725 O\n0.397453 0.949584 0.224725 O\n0.043445 0.828689 0.354247 O\n0.456555 0.828689 0.854247 O\n0.956555 0.171311 0.645753 O\n0.543445 0.171311 0.145753 O\n0.422209 0.201297 0.933457 O\n0.077791 0.201297 0.433457 O\n0.577791 0.798703 0.066543 O\n0.922209 0.798703 0.566543 O\n0.709030 0.301583 0.937090 O\n0.790970 0.301583 0.437090 O\n0.290970 0.698417 0.062910 O\n0.209030 0.698417 0.562910 O\n0.669176 0.060479 0.047932 O\n0.830824 0.060479 0.547932 O\n0.330824 0.939521 0.952068 O\n0.169176 0.939521 0.452068 O\n0.697800 0.171445 0.880784 O\n0.802200 0.171445 0.380784 O\n0.302200 0.828555 0.119216 O\n0.197800 0.828555 0.619216 O\n0.935081 0.586970 0.046273 O\n0.564919 0.586970 0.546273 O\n0.064919 0.413030 0.953727 O\n0.435081 0.413030 0.453727 O\n0.947642 0.334679 0.161429 O\n0.552358 0.334679 0.661429 O\n0.052358 0.665321 0.838571 O\n0.447642 0.665321 0.338571 O\n0.686172 0.459367 0.158921 O\n0.813828 0.459367 0.658921 O\n0.313828 0.540633 0.841079 O\n0.186172 0.540633 0.341079 O\n0.736923 0.443642 0.034524 O\n0.763077 0.443642 0.534524 O\n0.263077 0.556358 0.965476 O\n0.236923 0.556358 0.465476 O\n0.314431 0.400568 0.195432 O\n0.185569 0.400568 0.695432 O\n0.685569 0.599432 0.804568 O\n0.814431 0.599432 0.304568 O\n0.058999 0.136998 0.979940 O\n0.441001 0.136998 0.479940 O\n0.941001 0.863002 0.020060 O\n0.558999 0.863002 0.520060 O\n0.215286 0.443662 0.225306 O\n0.284714 0.443662 0.725306 O\n0.784714 0.556338 0.774694 O\n0.715286 0.556338 0.274694 O\n0.433023 0.197456 0.395149 O\n0.066977 0.197456 0.895149 O\n0.566977 0.802544 0.604851 O\n0.933023 0.802544 0.104851 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"La",
"S",
"O"
],
"chemical_system": "La-O-S",
"density": 3.1598020962437863,
"density_atomic": 0.06342961184217051,
"volume": 1324.3026018985265,
"volume_molar": 9.49421033031806,
"formula_full": "La8 S12 O64",
"formula_reduced": "La2S3O16",
"formula_anonymous": "A2B3C16",
"energy": -550.55676006,
"energy_per_atom": -6.554247143571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.25276006,
"band_gap": 0.0033,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5538992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.391000Z",
"spacegroup": 14
},
{
"id": "mp-1074189",
"created_at": "2022-09-04T14:41:21.070583Z",
"structure_string": "Mg8 Si14\n1.0\n4.026183 0.000000 0.000000\n0.122499 6.901177 0.000000\n1.627639 1.406144 15.052990\nMg Si\n8 14\ndirect\n0.135045 0.354610 0.914043 Mg\n0.315664 0.815622 0.514922 Mg\n0.886078 0.685181 0.358443 Mg\n0.756586 0.966283 0.654334 Mg\n0.192125 0.946958 0.831020 Mg\n0.484473 0.274946 0.096094 Mg\n0.846671 0.145477 0.432367 Mg\n0.790262 0.492459 0.579618 Mg\n0.665292 0.746950 0.944668 Si\n0.638095 0.094966 0.938814 Si\n0.142548 0.628225 0.021386 Si\n0.967905 0.734472 0.163905 Si\n0.288555 0.188358 0.560189 Si\n0.346735 0.460918 0.450025 Si\n0.452722 0.916856 0.185658 Si\n0.703365 0.255130 0.790757 Si\n0.240867 0.668845 0.699688 Si\n0.918356 0.397021 0.221230 Si\n0.392167 0.974040 0.339728 Si\n0.701431 0.621211 0.798890 Si\n0.238548 0.306374 0.701167 Si\n0.389249 0.325127 0.306642 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.333021710523681,
"density_atomic": 0.052599695580575666,
"volume": 418.2533711872715,
"volume_molar": 11.44900306651944,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -85.45954476,
"energy_per_atom": -3.8845247618181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.45354476,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.069000Z",
"spacegroup": 1
},
{
"id": "mp-1217433",
"created_at": "2022-09-04T14:41:21.167274Z",
"structure_string": "Tb1 U1 Te4\n1.0\n-2.108212 3.052075 7.093578\n2.108212 -3.052075 7.093578\n2.108212 3.052075 -7.093578\nTb U Te\n1 1 4\ndirect\n0.138664 0.138664 0.000000 Tb\n0.862975 0.862975 0.000000 U\n0.705995 0.205995 0.500000 Te\n0.297567 0.797567 0.500000 Te\n0.749464 0.497400 0.252065 Te\n0.245335 0.497400 0.747935 Te\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"U",
"Te"
],
"chemical_system": "Tb-Te-U",
"density": 8.252606880136476,
"density_atomic": 0.03286369777090218,
"volume": 182.57227296291822,
"volume_molar": 18.324598777597263,
"formula_full": "Tb1 U1 Te4",
"formula_reduced": "TbUTe4",
"formula_anonymous": "ABC4",
"energy": -35.907573570000004,
"energy_per_atom": -5.984595595000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.21957357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2461693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.674000Z",
"spacegroup": 44
},
{
"id": "mp-1233773",
"created_at": "2022-09-04T14:41:21.243672Z",
"structure_string": "Mg1 Fe4 Si2 Sn7 O16\n1.0\n6.953197 -0.011827 0.050493\n-3.486842 6.020460 -0.044826\n0.058211 -0.024893 10.634596\nMg Fe Si Sn O\n1 4 2 7 16\ndirect\n0.251253 0.752426 0.035476 Mg\n0.501282 0.004680 0.500681 Fe\n0.008251 0.992533 0.001252 Fe\n0.995268 0.498322 0.500709 Fe\n0.498496 0.501028 0.505932 Fe\n0.342444 0.659984 0.261671 Si\n0.660123 0.337550 0.737621 Si\n0.156476 0.329159 0.804642 Sn\n0.997318 0.002107 0.500709 Sn\n0.150495 0.846363 0.786315 Sn\n0.670772 0.842285 0.804843 Sn\n0.328808 0.168625 0.206426 Sn\n0.844258 0.157714 0.195391 Sn\n0.832259 0.670862 0.206437 Sn\n0.464818 0.899317 0.186317 O\n0.469917 0.529520 0.215833 O\n0.322763 0.675817 0.865004 O\n0.528739 0.079443 0.786876 O\n0.102192 0.539895 0.187372 O\n0.845305 0.155846 0.397626 O\n0.919078 0.469179 0.785602 O\n0.151995 0.320484 0.599733 O\n0.529236 0.469423 0.782290 O\n0.661589 0.334080 0.580738 O\n0.843501 0.684212 0.405668 O\n0.674099 0.326348 0.191216 O\n0.314055 0.156509 0.405545 O\n0.334713 0.670462 0.414295 O\n0.160448 0.837539 0.590488 O\n0.680790 0.847546 0.600153 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Si",
"Sn",
"O"
],
"chemical_system": "Fe-Mg-O-Si-Sn",
"density": 5.193167000056769,
"density_atomic": 0.06745818357190009,
"volume": 444.7199496266394,
"volume_molar": 8.927220451439107,
"formula_full": "Mg1 Fe4 Si2 Sn7 O16",
"formula_reduced": "MgFe4Si2Sn7O16",
"formula_anonymous": "AB2C4D7E16",
"energy": -209.38270784,
"energy_per_atom": -6.979423594666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.36670784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9983827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.026000Z",
"spacegroup": 8
},
{
"id": "mp-1305526",
"created_at": "2022-09-04T14:41:21.254790Z",
"structure_string": "Li4 V10 O20\n1.0\n5.179512 -0.068397 0.314315\n1.841492 6.699062 7.116078\n-1.099762 -3.223993 7.660136\nLi V O\n4 10 20\ndirect\n0.730950 0.466538 0.928135 Li\n0.246029 0.974939 0.424444 Li\n0.769034 0.033430 0.571951 Li\n0.253787 0.525067 0.075543 Li\n0.249947 0.749945 0.250170 V\n0.750032 0.249977 0.750013 V\n0.778238 0.348518 0.337524 V\n0.289252 0.849790 0.833819 V\n0.721607 0.151077 0.162578 V\n0.211071 0.650488 0.666055 V\n0.264439 0.429768 0.467827 V\n0.768290 0.922500 0.967285 V\n0.235353 0.070349 0.032078 V\n0.731983 0.577371 0.532795 V\n0.012654 0.036784 0.825229 O\n0.518790 0.547729 0.327080 O\n0.487355 0.463285 0.674680 O\n0.981194 0.952287 0.172924 O\n0.923816 0.142729 0.361141 O\n0.413085 0.642304 0.865318 O\n0.576219 0.357088 0.138890 O\n0.086906 0.857842 0.634664 O\n0.949592 0.373544 0.579726 O\n0.461589 0.856216 0.070879 O\n0.550409 0.126460 0.920286 O\n0.038403 0.643862 0.429086 O\n0.931845 0.245146 0.973021 O\n0.456355 0.745333 0.476079 O\n0.568019 0.254888 0.526950 O\n0.043688 0.754710 0.023940 O\n0.049406 0.426927 0.264320 O\n0.563675 0.923837 0.759816 O\n0.450350 0.073016 0.235729 O\n0.936639 0.576257 0.740026 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.6820275113794407,
"density_atomic": 0.08795315157431359,
"volume": 386.5694337430608,
"volume_molar": 6.846986892688841,
"formula_full": "Li4 V10 O20",
"formula_reduced": "Li2V5O10",
"formula_anonymous": "A2B5C10",
"energy": -280.88175721,
"energy_per_atom": -8.261228153235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.14175721,
"band_gap": 0.9717000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9996733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.315000Z",
"spacegroup": 2
},
{
"id": "mp-1205092",
"created_at": "2022-09-04T14:41:21.259321Z",
"structure_string": "S24 N8\n1.0\n7.813462 0.000000 0.000000\n0.000000 8.614562 0.000000\n0.000000 0.000000 13.263217\nS N\n24 8\ndirect\n0.259285 0.641878 0.136827 S\n0.240715 0.141878 0.363173 S\n0.740715 0.358122 0.636827 S\n0.759285 0.858122 0.863173 S\n0.740715 0.358122 0.863173 S\n0.759285 0.858122 0.636827 S\n0.259285 0.641878 0.363173 S\n0.240715 0.141878 0.136827 S\n0.010137 0.719688 0.109767 S\n0.489863 0.219688 0.390233 S\n0.989863 0.280312 0.609767 S\n0.510137 0.780312 0.890233 S\n0.989863 0.280312 0.890233 S\n0.510137 0.780312 0.609767 S\n0.010137 0.719688 0.390233 S\n0.489863 0.219688 0.109767 S\n0.831809 0.543104 0.137182 S\n0.668191 0.043104 0.362818 S\n0.168191 0.456896 0.637182 S\n0.331809 0.956896 0.862818 S\n0.168191 0.456896 0.862818 S\n0.331809 0.956896 0.637182 S\n0.831809 0.543104 0.362818 S\n0.668191 0.043104 0.137182 S\n0.326833 0.674057 0.250000 N\n0.173167 0.174057 0.250000 N\n0.673167 0.325943 0.750000 N\n0.826833 0.825943 0.750000 N\n0.755465 0.543723 0.250000 N\n0.744535 0.043723 0.250000 N\n0.244535 0.456277 0.750000 N\n0.255465 0.956277 0.750000 N\n",
"nsites": 32,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 1.639841216672384,
"density_atomic": 0.03584465442643251,
"volume": 892.7412054055851,
"volume_molar": 16.800666253764085,
"formula_full": "S24 N8",
"formula_reduced": "S3N",
"formula_anonymous": "AB3",
"energy": -154.72586143,
"energy_per_atom": -4.8351831696875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.83786143,
"band_gap": 0.5703,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0027419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.895000Z",
"spacegroup": 62
},
{
"id": "mp-684609",
"created_at": "2022-09-04T14:41:21.275682Z",
"structure_string": "H1 Cl1\n1.0\n-2.125369 2.171904 2.874181\n2.125369 -2.171904 2.874181\n2.125369 2.171904 -2.874181\nH Cl\n1 1\ndirect\n0.313476 0.000000 0.313476 H\n0.018524 0.000000 0.018524 Cl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"H",
"Cl"
],
"chemical_system": "Cl-H",
"density": 1.1408482645106668,
"density_atomic": 0.037686076316514015,
"volume": 53.06999813943489,
"volume_molar": 15.97974994643075,
"formula_full": "H1 Cl1",
"formula_reduced": "HCl",
"formula_anonymous": "AB",
"energy": -6.76555958,
"energy_per_atom": -3.38277979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.15155958,
"band_gap": 5.1812000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.506000Z",
"spacegroup": 44
},
{
"id": "mp-37919",
"created_at": "2022-09-04T14:41:23.378723Z",
"structure_string": "Y2 C2 Br2\n1.0\n4.575828 0.000000 0.000000\n0.000000 5.015189 0.000000\n0.000000 0.000000 5.385092\nY C Br\n2 2 2\ndirect\n0.000000 0.000000 0.123484 Y\n0.500000 0.500000 0.876516 Y\n0.000000 0.500000 0.048890 C\n0.500000 0.000000 0.951110 C\n0.000000 0.500000 0.474534 Br\n0.500000 0.000000 0.525466 Br\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Y",
"C",
"Br"
],
"chemical_system": "Br-C-Y",
"density": 4.859334058742397,
"density_atomic": 0.04855132955583041,
"volume": 123.58054979937157,
"volume_molar": 12.403657768166754,
"formula_full": "Y2 C2 Br2",
"formula_reduced": "YCBr",
"formula_anonymous": "ABC",
"energy": -36.19120638,
"energy_per_atom": -6.031867729999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.12320638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.434000Z",
"spacegroup": 59
},
{
"id": "mp-849275",
"created_at": "2022-09-04T14:41:21.624495Z",
"structure_string": "Fe10 O9 F11\n1.0\n3.211458 -3.540530 0.000000\n3.211458 3.540530 0.000000\n0.000000 0.000000 15.417042\nFe O F\n10 9 11\ndirect\n0.994685 0.994685 0.698064 Fe\n0.000021 0.000021 0.899748 Fe\n0.000021 0.000021 0.100252 Fe\n0.994685 0.994685 0.301936 Fe\n0.023873 0.023873 0.500000 Fe\n0.499394 0.499394 0.802242 Fe\n0.499394 0.499394 0.197758 Fe\n0.500204 0.500204 0.000000 Fe\n0.488574 0.488574 0.393630 Fe\n0.488574 0.488574 0.606370 Fe\n0.293966 0.293966 0.703085 O\n0.299309 0.299309 0.900664 O\n0.299309 0.299309 0.099336 O\n0.293966 0.293966 0.296915 O\n0.327400 0.327400 0.500000 O\n0.697590 0.697590 0.700604 O\n0.700188 0.700188 0.900375 O\n0.700188 0.700188 0.099625 O\n0.697590 0.697590 0.299396 O\n0.805298 0.190040 0.800158 F\n0.807026 0.192806 0.000000 F\n0.805298 0.190040 0.199842 F\n0.798365 0.201657 0.395608 F\n0.798365 0.201657 0.604392 F\n0.710521 0.710521 0.500000 F\n0.190040 0.805298 0.800158 F\n0.190040 0.805298 0.199842 F\n0.192806 0.807026 0.000000 F\n0.201657 0.798365 0.604392 F\n0.201657 0.798365 0.395608 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.31687454624997,
"density_atomic": 0.08556963475652579,
"volume": 350.59165655387017,
"volume_molar": 7.037707683496608,
"formula_full": "Fe10 O9 F11",
"formula_reduced": "Fe10O9F11",
"formula_anonymous": "A9B10C11",
"energy": -212.18604577,
"energy_per_atom": -7.072868192333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.36104577,
"band_gap": 0.8964000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 49.0004069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.367000Z",
"spacegroup": 38
}
]
}