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=32",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=30",
"results": [
{
"id": "mp-1091368",
"created_at": "2022-09-04T14:41:58.782727Z",
"structure_string": "Sr1 Ta2 O7\n1.0\n-1.988279 1.988279 9.506875\n1.988279 -1.988279 9.506875\n1.988279 1.988279 -9.506875\nSr Ta O\n1 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.615126 0.615126 0.000000 Ta\n0.384874 0.384874 0.000000 Ta\n0.900463 0.400463 0.500000 O\n0.400463 0.900463 0.500000 O\n0.099537 0.599537 0.500000 O\n0.599537 0.099537 0.500000 O\n0.711487 0.711487 0.000000 O\n0.288513 0.288513 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Ta",
"O"
],
"chemical_system": "O-Sr-Ta",
"density": 6.202337190102983,
"density_atomic": 0.06651928521772707,
"volume": 150.33234297795863,
"volume_molar": 9.053225301938644,
"formula_full": "Sr1 Ta2 O7",
"formula_reduced": "SrTa2O7",
"formula_anonymous": "AB2C7",
"energy": -88.35450774,
"energy_per_atom": -8.835450774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.54550774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.289000Z",
"spacegroup": 139
},
{
"id": "mp-1178774",
"created_at": "2022-09-04T14:41:58.784518Z",
"structure_string": "V2 P4 O14\n1.0\n4.326855 -0.046453 1.143535\n1.623237 7.726184 2.214544\n-0.055850 -0.019949 8.373850\nV P O\n2 4 14\ndirect\n0.292348 0.242611 0.730709 V\n0.716380 0.763249 0.271350 V\n0.690186 0.326078 0.326193 P\n0.344199 0.192235 0.145575 P\n0.212726 0.615698 0.788540 P\n0.644735 0.817224 0.849949 P\n0.928159 0.244684 0.731781 O\n0.091300 0.765048 0.247779 O\n0.521778 0.235548 0.492500 O\n0.269926 0.266169 0.970524 O\n0.558720 0.775239 0.466799 O\n0.710677 0.754209 0.023780 O\n0.451442 0.989326 0.795111 O\n0.297097 0.494470 0.669336 O\n0.547878 0.017895 0.177346 O\n0.747873 0.502709 0.304482 O\n0.512527 0.666861 0.813281 O\n0.983262 0.795841 0.719819 O\n0.506319 0.331660 0.180153 O\n0.020940 0.195482 0.282727 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.6557556148090855,
"density_atomic": 0.07111788984955075,
"volume": 281.2231921153709,
"volume_molar": 8.46782823947643,
"formula_full": "V2 P4 O14",
"formula_reduced": "VP2O7",
"formula_anonymous": "AB2C7",
"energy": -156.30521223,
"energy_per_atom": -7.815260611499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.28721223,
"band_gap": 1.0649,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0008476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-557308",
"created_at": "2022-09-04T14:41:58.798790Z",
"structure_string": "Zn10 S10\n1.0\n1.926544 -3.336873 0.000000\n1.926544 3.336873 0.000000\n0.000000 0.000000 31.512556\nZn S\n10 10\ndirect\n0.000000 0.000000 0.600027 Zn\n0.666667 0.333333 0.200027 Zn\n0.666667 0.333333 0.800020 Zn\n0.333333 0.666667 0.700027 Zn\n0.000000 0.000000 0.300027 Zn\n0.000000 0.000000 0.000019 Zn\n0.333333 0.666667 0.900039 Zn\n0.666667 0.333333 0.500027 Zn\n0.333333 0.666667 0.100039 Zn\n0.333333 0.666667 0.400027 Zn\n0.000000 0.000000 0.075005 S\n0.000000 0.000000 0.674974 S\n0.333333 0.666667 0.974936 S\n0.333333 0.666667 0.474973 S\n0.666667 0.333333 0.574972 S\n0.333333 0.666667 0.774941 S\n0.666667 0.333333 0.274973 S\n0.333333 0.666667 0.174968 S\n0.000000 0.000000 0.374973 S\n0.666667 0.333333 0.875006 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9948975810813177,
"density_atomic": 0.049362569635736875,
"volume": 405.16529320873644,
"volume_molar": 12.199812133848415,
"formula_full": "Zn10 S10",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -75.20938858,
"energy_per_atom": -3.7604694289999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.17938858,
"band_gap": 2.0245,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041618,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.352000Z",
"spacegroup": 156
},
{
"id": "mp-558135",
"created_at": "2022-09-04T14:41:58.715109Z",
"structure_string": "Ti8 S16 Cl12 O2\n1.0\n8.557755 4.829849 0.000000\n-8.557755 4.829849 0.000000\n0.000000 4.007678 12.772737\nTi S Cl O\n8 16 12 2\ndirect\n0.133852 0.764663 0.148776 Ti\n0.792556 0.864485 0.786819 Ti\n0.864485 0.792556 0.286819 Ti\n0.866148 0.235337 0.851224 Ti\n0.764663 0.133852 0.648776 Ti\n0.135515 0.207444 0.713181 Ti\n0.207444 0.135515 0.213181 Ti\n0.235337 0.866148 0.351224 Ti\n0.866049 0.724021 0.120771 S\n0.069131 0.952296 0.823856 S\n0.451685 0.149512 0.265977 S\n0.952296 0.069131 0.323856 S\n0.133951 0.275979 0.879229 S\n0.170452 0.612362 0.289148 S\n0.047704 0.930869 0.676144 S\n0.275979 0.133951 0.379229 S\n0.612362 0.170452 0.789148 S\n0.930869 0.047704 0.176144 S\n0.149512 0.451685 0.765977 S\n0.829548 0.387638 0.710852 S\n0.387638 0.829548 0.210852 S\n0.724021 0.866049 0.620771 S\n0.850488 0.548315 0.234023 S\n0.548315 0.850488 0.734023 S\n0.285542 0.067659 0.046381 Cl\n0.067659 0.285542 0.546381 Cl\n0.308950 0.801412 0.491329 Cl\n0.801412 0.308950 0.991329 Cl\n0.338489 0.403518 0.138103 Cl\n0.691050 0.198588 0.508671 Cl\n0.596482 0.661511 0.361897 Cl\n0.932341 0.714458 0.453619 Cl\n0.661511 0.596482 0.861897 Cl\n0.198588 0.691050 0.008671 Cl\n0.403518 0.338489 0.638103 Cl\n0.714458 0.932341 0.953619 Cl\n0.889683 0.110317 0.750000 O\n0.110317 0.889683 0.250000 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 2.128488791802104,
"density_atomic": 0.035989534468047805,
"volume": 1055.8625045216165,
"volume_molar": 16.733033224829768,
"formula_full": "Ti8 S16 Cl12 O2",
"formula_reduced": "Ti4S8Cl6O",
"formula_anonymous": "AB4C6D8",
"energy": -227.52742096,
"energy_per_atom": -5.987563709473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.73742096,
"band_gap": 1.6012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.601000Z",
"spacegroup": 15
},
{
"id": "mp-779068",
"created_at": "2022-09-04T14:41:58.776829Z",
"structure_string": "Li12 Mn4 B24 O52\n1.0\n7.517833 0.000000 0.000000\n0.000000 10.293885 0.000000\n0.000000 0.000000 11.818423\nLi Mn B O\n12 4 24 52\ndirect\n0.202231 0.495343 0.513147 Li\n0.232450 0.230250 0.759048 Li\n0.214603 0.759406 0.760440 Li\n0.285397 0.240594 0.260440 Li\n0.267550 0.769750 0.259048 Li\n0.297769 0.504657 0.013147 Li\n0.702231 0.004657 0.486853 Li\n0.732450 0.269750 0.240952 Li\n0.714603 0.740594 0.239560 Li\n0.785397 0.259406 0.739560 Li\n0.767550 0.730250 0.740952 Li\n0.797769 0.995343 0.986853 Li\n0.047254 0.516140 0.249259 Mn\n0.452746 0.483860 0.749259 Mn\n0.547254 0.983860 0.750741 Mn\n0.952746 0.016140 0.250741 Mn\n0.038734 0.128024 0.585210 B\n0.033117 0.871729 0.584831 B\n0.102548 0.501642 0.759269 B\n0.196217 0.776521 0.003474 B\n0.186429 0.219538 0.012777 B\n0.229066 0.996576 0.437220 B\n0.270934 0.003424 0.937220 B\n0.313571 0.780462 0.512777 B\n0.303783 0.223479 0.503474 B\n0.397452 0.498358 0.259269 B\n0.466883 0.128271 0.084831 B\n0.461266 0.871976 0.085210 B\n0.538734 0.371976 0.414790 B\n0.533117 0.628271 0.415169 B\n0.602548 0.998358 0.240731 B\n0.696217 0.723479 0.996526 B\n0.686429 0.280462 0.987223 B\n0.729066 0.503424 0.562780 B\n0.770934 0.496576 0.062780 B\n0.813571 0.719538 0.487223 B\n0.803783 0.276521 0.496526 B\n0.897452 0.001642 0.740731 B\n0.966883 0.371729 0.915169 B\n0.961266 0.628024 0.914790 B\n0.032075 0.672340 0.281954 O\n0.045801 0.384467 0.801221 O\n0.035689 0.616649 0.799694 O\n0.083478 0.424865 0.363811 O\n0.100101 0.664241 0.994883 O\n0.109752 0.999579 0.543861 O\n0.109867 0.337886 0.993149 O\n0.133174 0.958730 0.333039 O\n0.141740 0.108784 0.952956 O\n0.177443 0.779669 0.591711 O\n0.185772 0.218440 0.592448 O\n0.189632 0.874472 0.923158 O\n0.236094 0.504388 0.677828 O\n0.263906 0.495612 0.177828 O\n0.310368 0.125528 0.423158 O\n0.314228 0.781560 0.092448 O\n0.322557 0.220331 0.091711 O\n0.358260 0.891216 0.452956 O\n0.366826 0.041270 0.833039 O\n0.390133 0.662114 0.493149 O\n0.390248 0.000421 0.043861 O\n0.399899 0.335759 0.494883 O\n0.416522 0.575135 0.863811 O\n0.464311 0.383351 0.299694 O\n0.454199 0.615533 0.301221 O\n0.467925 0.327660 0.781954 O\n0.532075 0.827660 0.718046 O\n0.545801 0.115533 0.198779 O\n0.535689 0.883351 0.200306 O\n0.583478 0.075135 0.636189 O\n0.600101 0.835759 0.005117 O\n0.609752 0.500421 0.456139 O\n0.609867 0.162114 0.006851 O\n0.633174 0.541270 0.666961 O\n0.641740 0.391216 0.047044 O\n0.677443 0.720331 0.408289 O\n0.685772 0.281560 0.407552 O\n0.689632 0.625528 0.076842 O\n0.736094 0.995612 0.322172 O\n0.763906 0.004388 0.822172 O\n0.810368 0.374472 0.576842 O\n0.814228 0.718440 0.907552 O\n0.822557 0.279669 0.908289 O\n0.858260 0.608784 0.547044 O\n0.866826 0.458730 0.166961 O\n0.890133 0.837886 0.506851 O\n0.890248 0.499579 0.956139 O\n0.899899 0.164241 0.505117 O\n0.916522 0.924865 0.136189 O\n0.964311 0.116649 0.700306 O\n0.954199 0.884467 0.698779 O\n0.967925 0.172340 0.218046 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.5317972891420175,
"density_atomic": 0.1005903481014591,
"volume": 914.6006722951732,
"volume_molar": 5.9867978127740935,
"formula_full": "Li12 Mn4 B24 O52",
"formula_reduced": "Li3MnB6O13",
"formula_anonymous": "AB3C6D13",
"energy": -710.12135918,
"energy_per_atom": -7.718710425869565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -667.72535918,
"band_gap": 1.9312,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9975427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.962000Z",
"spacegroup": 19
},
{
"id": "mp-765947",
"created_at": "2022-09-04T14:41:58.778528Z",
"structure_string": "Li6 Ni9 P8 O32\n1.0\n8.684935 0.000000 0.000000\n-1.831710 8.570906 0.000000\n-1.556647 -3.852247 8.146983\nLi Ni P O\n6 9 8 32\ndirect\n0.361518 0.099312 0.971693 Li\n0.980818 0.280721 0.744661 Li\n0.678205 0.684623 0.647055 Li\n0.321795 0.315377 0.352945 Li\n0.019182 0.719279 0.255339 Li\n0.638482 0.900688 0.028307 Li\n0.500000 0.500000 0.000000 Ni\n0.195147 0.729427 0.929103 Ni\n0.298129 0.145424 0.583351 Ni\n0.000000 0.000000 0.000000 Ni\n0.678472 0.293164 0.542370 Ni\n0.000000 0.500000 0.500000 Ni\n0.321528 0.706836 0.457630 Ni\n0.701871 0.854576 0.416649 Ni\n0.804853 0.270573 0.070897 Ni\n0.608809 0.042519 0.716292 P\n0.833200 0.620569 0.909958 P\n0.339286 0.551845 0.721075 P\n0.045880 0.880050 0.652544 P\n0.954120 0.119950 0.347456 P\n0.660714 0.448155 0.278925 P\n0.166800 0.379431 0.090042 P\n0.391191 0.957481 0.283708 P\n0.700131 0.043681 0.876878 O\n0.988850 0.323266 0.981139 O\n0.721677 0.517849 0.976504 O\n0.114186 0.063233 0.668180 O\n0.456018 0.100742 0.741187 O\n0.398067 0.406696 0.748979 O\n0.417883 0.727130 0.876421 O\n0.789507 0.788369 0.922902 O\n0.149516 0.515722 0.704672 O\n0.729243 0.149392 0.657179 O\n0.098430 0.879193 0.825980 O\n0.820299 0.517551 0.725333 O\n0.142135 0.185608 0.412181 O\n0.445907 0.147143 0.424754 O\n0.380280 0.557442 0.566606 O\n0.116900 0.744217 0.538442 O\n0.883100 0.255783 0.461558 O\n0.619720 0.442558 0.433394 O\n0.554093 0.852857 0.575246 O\n0.857865 0.814392 0.587819 O\n0.179701 0.482449 0.274667 O\n0.901570 0.120807 0.174020 O\n0.270757 0.850608 0.342821 O\n0.850484 0.484278 0.295328 O\n0.210493 0.211631 0.077098 O\n0.582117 0.272870 0.123579 O\n0.601933 0.593304 0.251021 O\n0.543982 0.899258 0.258813 O\n0.885814 0.936767 0.331820 O\n0.278323 0.482151 0.023496 O\n0.011150 0.676734 0.018861 O\n0.299869 0.956319 0.123122 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.6408163191478415,
"density_atomic": 0.09069275084607731,
"volume": 606.4431775075977,
"volume_molar": 6.640156687077125,
"formula_full": "Li6 Ni9 P8 O32",
"formula_reduced": "Li6Ni9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -388.70336843,
"energy_per_atom": -7.067333971454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.85036843,
"band_gap": 2.5554,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0001328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.156000Z",
"spacegroup": 2
},
{
"id": "mp-1174580",
"created_at": "2022-09-04T14:41:58.781032Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.454638 6.424402 0.000000\n-1.454638 6.424402 0.000000\n0.000000 5.211291 13.542575\nLi Mn Co O\n8 2 4 14\ndirect\n0.640222 0.640222 0.789994 Li\n0.206127 0.206127 0.936011 Li\n0.793873 0.793873 0.063989 Li\n0.071644 0.071644 0.645481 Li\n0.500000 0.500000 0.500000 Li\n0.359778 0.359778 0.210006 Li\n0.928356 0.928356 0.354519 Li\n0.500000 0.500000 0.000000 Li\n0.356688 0.356688 0.716457 Mn\n0.643312 0.643312 0.283543 Mn\n0.938453 0.938453 0.866338 Co\n0.061547 0.061547 0.133662 Co\n0.214723 0.214723 0.431162 Co\n0.785277 0.785277 0.568838 Co\n0.795075 0.795075 0.806873 O\n0.360201 0.360201 0.954277 O\n0.933319 0.933319 0.112404 O\n0.226666 0.226666 0.674005 O\n0.646159 0.646159 0.532554 O\n0.515565 0.515565 0.245928 O\n0.080439 0.080439 0.380261 O\n0.484435 0.484435 0.754072 O\n0.066681 0.066681 0.887596 O\n0.639799 0.639799 0.045723 O\n0.919561 0.919561 0.619739 O\n0.353841 0.353841 0.467446 O\n0.204925 0.204925 0.193127 O\n0.773334 0.773334 0.325995 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1010918249567165,
"density_atomic": 0.11062139962159558,
"volume": 253.11558248024394,
"volume_molar": 5.443920236590782,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.44887013,
"energy_per_atom": -6.516031076071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.94287013,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.494000Z",
"spacegroup": 12
},
{
"id": "mp-772268",
"created_at": "2022-09-04T14:41:58.782334Z",
"structure_string": "Co3 S6 O24\n1.0\n7.859457 -4.188674 0.000000\n7.859457 4.188674 0.000000\n5.627116 0.000000 6.903015\nCo S O\n3 6 24\ndirect\n0.852138 0.852138 0.852138 Co\n0.354965 0.354965 0.354965 Co\n0.148468 0.148468 0.148468 Co\n0.252259 0.537211 0.957312 S\n0.957312 0.252259 0.537211 S\n0.537211 0.957312 0.252259 S\n0.461422 0.042563 0.746633 S\n0.042563 0.746633 0.461422 S\n0.746633 0.461422 0.042563 S\n0.706004 0.490022 0.888439 O\n0.490022 0.888439 0.706004 O\n0.045153 0.672801 0.985587 O\n0.888439 0.706004 0.490022 O\n0.277219 0.347230 0.978128 O\n0.373731 0.625577 0.762425 O\n0.762425 0.373731 0.625577 O\n0.985587 0.045153 0.672801 O\n0.625577 0.762425 0.373731 O\n0.326228 0.023126 0.951777 O\n0.651705 0.025699 0.718521 O\n0.025699 0.718521 0.651705 O\n0.978128 0.277219 0.347230 O\n0.347230 0.978128 0.277219 O\n0.672801 0.985587 0.045153 O\n0.378063 0.239408 0.615922 O\n0.023126 0.951777 0.326228 O\n0.239408 0.615922 0.378063 O\n0.615922 0.378063 0.239408 O\n0.718521 0.651705 0.025699 O\n0.109565 0.298258 0.511481 O\n0.951777 0.326228 0.023126 O\n0.511481 0.109565 0.298258 O\n0.298258 0.511481 0.109565 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Co",
"S",
"O"
],
"chemical_system": "Co-O-S",
"density": 2.751738652881033,
"density_atomic": 0.07260658724007206,
"volume": 454.50421586248416,
"volume_molar": 8.294207163446378,
"formula_full": "Co3 S6 O24",
"formula_reduced": "Co(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -213.76848593,
"energy_per_atom": -6.477832906969697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.36648593,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9908671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.871000Z",
"spacegroup": 146
},
{
"id": "mp-776550",
"created_at": "2022-09-04T14:41:58.738720Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n3.850364 0.000000 0.000000\n0.000000 8.585451 0.000000\n0.000000 0.000000 9.629954\nLi Fe O F\n2 6 4 12\ndirect\n0.000000 0.765238 0.417645 Li\n0.500000 0.265238 0.582355 Li\n0.000000 0.557841 0.761612 Fe\n0.500000 0.730782 0.947638 Fe\n0.000000 0.932905 0.744656 Fe\n0.500000 0.057841 0.238388 Fe\n0.000000 0.230782 0.052362 Fe\n0.500000 0.432905 0.255344 Fe\n0.500000 0.583448 0.792871 O\n0.000000 0.761808 0.891331 O\n0.000000 0.083448 0.207129 O\n0.500000 0.261808 0.108669 O\n0.500000 0.583957 0.395392 F\n0.500000 0.598375 0.109912 F\n0.000000 0.751458 0.614951 F\n0.500000 0.911164 0.072137 F\n0.500000 0.927123 0.764701 F\n0.500000 0.895681 0.374376 F\n0.000000 0.083957 0.604608 F\n0.000000 0.098375 0.890088 F\n0.500000 0.251458 0.385049 F\n0.000000 0.411164 0.927863 F\n0.000000 0.427123 0.235299 F\n0.000000 0.395681 0.625624 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.343265601611902,
"density_atomic": 0.07539145536551521,
"volume": 318.33846267647243,
"volume_molar": 7.987829298165513,
"formula_full": "Li2 Fe6 O4 F12",
"formula_reduced": "LiFe3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -154.33263436,
"energy_per_atom": -6.430526431666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.50463436,
"band_gap": 1.1533,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0037856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.626000Z",
"spacegroup": 31
},
{
"id": "mp-1235651",
"created_at": "2022-09-04T14:41:58.742235Z",
"structure_string": "Li1 Nd2 H6 O6\n1.0\n6.701780 0.147744 0.000000\n-3.172676 6.929233 0.000000\n0.000000 0.000000 3.585751\nLi Nd H O\n1 2 6 6\ndirect\n0.398622 0.030561 0.250000 Li\n0.300871 0.603604 0.250000 Nd\n0.709740 0.390039 0.750000 Nd\n0.922367 0.729047 0.250000 H\n0.810709 0.112689 0.250000 H\n0.255034 0.224513 0.250000 H\n0.080923 0.267914 0.750000 H\n0.166267 0.863939 0.750000 H\n0.691442 0.777683 0.750000 H\n0.924201 0.600183 0.250000 O\n0.703358 0.171033 0.250000 O\n0.409067 0.316827 0.250000 O\n0.088662 0.399950 0.750000 O\n0.308803 0.853182 0.750000 O\n0.573685 0.648837 0.750000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Nd",
"H",
"O"
],
"chemical_system": "H-Li-Nd-O",
"density": 3.9240558700558887,
"density_atomic": 0.08918134909733075,
"volume": 168.19660334616938,
"volume_molar": 6.752690804696794,
"formula_full": "Li1 Nd2 H6 O6",
"formula_reduced": "LiNd2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -92.0872424,
"energy_per_atom": -6.139149493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.9652424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.685000Z",
"spacegroup": 6
},
{
"id": "mp-540668",
"created_at": "2022-09-04T14:41:58.744651Z",
"structure_string": "B16 S32\n1.0\n4.922928 0.000000 0.000000\n0.000000 12.458633 0.000000\n0.000000 6.725316 20.858170\nB S\n16 32\ndirect\n0.861555 0.085580 0.630461 B\n0.361555 0.914420 0.869539 B\n0.138445 0.914420 0.369539 B\n0.638445 0.085580 0.130461 B\n0.685583 0.271006 0.533440 B\n0.185583 0.728994 0.966560 B\n0.314417 0.728994 0.466560 B\n0.814417 0.271006 0.033440 B\n0.610574 0.693557 0.592534 B\n0.110574 0.306443 0.907466 B\n0.389426 0.306443 0.407466 B\n0.889426 0.693557 0.092534 B\n0.831551 0.833079 0.655815 B\n0.331551 0.166921 0.844185 B\n0.168449 0.166921 0.344185 B\n0.668449 0.833079 0.155815 B\n0.966118 0.198320 0.660762 S\n0.466118 0.801680 0.839238 S\n0.033882 0.801680 0.339238 S\n0.533882 0.198320 0.160762 S\n0.832718 0.337643 0.587977 S\n0.332718 0.662357 0.912023 S\n0.167282 0.662357 0.412023 S\n0.667282 0.337643 0.087977 S\n0.689299 0.118811 0.553950 S\n0.189299 0.881189 0.946050 S\n0.310701 0.881189 0.446050 S\n0.810701 0.118811 0.053950 S\n0.552650 0.373131 0.461112 S\n0.052650 0.626869 0.038888 S\n0.447350 0.626869 0.538888 S\n0.947350 0.373131 0.961112 S\n0.740757 0.591438 0.663972 S\n0.240757 0.408562 0.836028 S\n0.259243 0.408562 0.336028 S\n0.759243 0.591438 0.163972 S\n0.907152 0.696222 0.711356 S\n0.407152 0.303778 0.788644 S\n0.092848 0.303778 0.288644 S\n0.592848 0.696222 0.211356 S\n0.654776 0.842414 0.581884 S\n0.154776 0.157586 0.918116 S\n0.345224 0.157586 0.418116 S\n0.845224 0.842414 0.081884 S\n0.952456 0.947180 0.684456 S\n0.452456 0.052820 0.815544 S\n0.047544 0.052820 0.315544 S\n0.547544 0.947180 0.184456 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"B",
"S"
],
"chemical_system": "B-S",
"density": 1.5563901888633156,
"density_atomic": 0.037520719491561,
"volume": 1279.2931652282402,
"volume_molar": 16.05017398814667,
"formula_full": "B16 S32",
"formula_reduced": "BS2",
"formula_anonymous": "AB2",
"energy": -274.25753249,
"energy_per_atom": -5.713698593541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.16153249,
"band_gap": 2.4370000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.911000Z",
"spacegroup": 14
},
{
"id": "mp-1019733",
"created_at": "2022-09-04T14:41:57.577859Z",
"structure_string": "Eu4 N12 O36\n1.0\n6.460677 0.000000 0.000000\n0.000000 10.191296 0.000000\n0.000000 0.515073 11.403729\nEu N O\n4 12 36\ndirect\n0.681304 0.287412 0.740607 Eu\n0.181304 0.212588 0.259393 Eu\n0.318696 0.712588 0.259393 Eu\n0.818696 0.787412 0.740607 Eu\n0.383936 0.173241 0.492528 N\n0.883936 0.326759 0.507472 N\n0.616064 0.826759 0.507472 N\n0.116064 0.673241 0.492528 N\n0.730652 0.195793 0.210596 N\n0.230652 0.304207 0.789404 N\n0.269348 0.804207 0.789404 N\n0.769348 0.695793 0.210596 N\n0.721433 0.532372 0.879592 N\n0.221433 0.967628 0.120408 N\n0.278567 0.467628 0.120408 N\n0.778567 0.032372 0.879592 N\n0.421116 0.274552 0.426055 O\n0.921116 0.225448 0.573945 O\n0.578884 0.725448 0.573945 O\n0.078884 0.774552 0.426055 O\n0.265396 0.086252 0.453367 O\n0.765396 0.413748 0.546633 O\n0.734604 0.913748 0.546633 O\n0.234604 0.586252 0.453367 O\n0.460673 0.159882 0.592866 O\n0.960673 0.340118 0.407134 O\n0.539327 0.840118 0.407134 O\n0.039327 0.659882 0.592866 O\n0.820567 0.105696 0.271689 O\n0.320567 0.394304 0.728311 O\n0.179433 0.894304 0.728311 O\n0.679433 0.605696 0.271689 O\n0.539683 0.189873 0.190592 O\n0.039683 0.310127 0.809408 O\n0.460317 0.810127 0.809408 O\n0.960317 0.689873 0.190592 O\n0.836913 0.291098 0.169179 O\n0.336913 0.208902 0.830821 O\n0.163087 0.708902 0.830821 O\n0.663087 0.791098 0.169179 O\n0.732039 0.539882 0.765571 O\n0.232039 0.960118 0.234429 O\n0.267961 0.460118 0.234429 O\n0.767961 0.039882 0.765571 O\n0.672659 0.424218 0.928274 O\n0.172659 0.075782 0.071726 O\n0.327341 0.575782 0.071726 O\n0.827341 0.924218 0.928274 O\n0.761456 0.633099 0.933666 O\n0.261456 0.866901 0.066334 O\n0.238544 0.366901 0.066334 O\n0.738544 0.133099 0.933666 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Eu",
"N",
"O"
],
"chemical_system": "Eu-N-O",
"density": 2.9898134212366245,
"density_atomic": 0.06925466148476274,
"volume": 750.8519843309165,
"volume_molar": 8.695646806857871,
"formula_full": "Eu4 N12 O36",
"formula_reduced": "Eu(NO3)3",
"formula_anonymous": "AB3C9",
"energy": -388.06087551,
"energy_per_atom": -7.462709144423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.32887551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.176000Z",
"spacegroup": 14
}
]
}