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=total_magnetization&page=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=40",
"results": [
{
"id": "mp-19313",
"created_at": "2022-09-04T14:44:56.549550Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.228382 -0.001322 3.019734\n1.742498 4.928519 3.018087\n-1.741520 -4.929845 3.019687\nZn Fe O\n2 4 8\ndirect\n0.875000 0.750000 0.875000 Zn\n0.125000 0.250000 0.125000 Zn\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.739411 0.021139 0.739411 O\n0.739411 0.478861 0.739411 O\n0.260546 0.978864 0.718273 O\n0.260589 0.978861 0.260589 O\n0.260589 0.521139 0.260589 O\n0.739454 0.021136 0.281727 O\n0.281727 0.478864 0.739454 O\n0.718273 0.521136 0.260546 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.1460318228408335,
"density_atomic": 0.08997675455525912,
"volume": 155.59574324723965,
"volume_molar": 6.692996196369261,
"formula_full": "Zn2 Fe4 O8",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -100.41362286,
"energy_per_atom": -7.172401632857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.89362286,
"band_gap": 1.6686,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.584000Z",
"spacegroup": 227
},
{
"id": "mp-41473",
"created_at": "2022-09-04T14:44:14.673416Z",
"structure_string": "Cs4 Ti4 Ni4 O4 F20\n1.0\n4.277162 -6.048275 -0.000013\n6.465428 0.035295 3.635858\n-6.465242 -0.035132 10.907233\nCs Ti Ni O F\n4 4 4 4 20\ndirect\n0.626524 0.935225 0.188254 Cs\n0.626504 0.435227 0.688255 Cs\n0.373497 0.564780 0.311747 Cs\n0.373477 0.064780 0.811748 Cs\n0.999999 0.000005 0.000001 Ti\n0.000001 0.500000 0.500002 Ti\n0.999917 0.250003 0.250002 Ti\n0.000084 0.750003 0.750001 Ti\n0.500036 0.999950 0.499998 Ni\n0.999987 0.500017 0.000001 Ni\n0.499963 0.500016 0.999976 Ni\n0.999994 0.999933 0.499991 Ni\n0.957533 0.438717 0.353774 O\n0.957538 0.938712 0.853769 O\n0.042463 0.061293 0.146233 O\n0.042469 0.561289 0.646229 O\n0.678149 0.107793 0.464088 F\n0.678153 0.607793 0.964088 F\n0.321848 0.392213 0.035914 F\n0.321852 0.892212 0.535914 F\n0.314069 0.789256 0.041212 F\n0.314069 0.289252 0.541211 F\n0.937880 0.789300 0.041204 F\n0.937877 0.289301 0.541204 F\n0.314032 0.082807 0.334770 F\n0.314046 0.582815 0.834767 F\n0.062101 0.417226 0.165246 F\n0.062123 0.917215 0.665245 F\n0.937878 0.082790 0.334758 F\n0.937900 0.582779 0.834756 F\n0.685955 0.417190 0.165234 F\n0.685970 0.917198 0.665232 F\n0.062124 0.710703 0.458797 F\n0.062121 0.210706 0.958798 F\n0.685933 0.710753 0.458791 F\n0.685932 0.210750 0.958790 F\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"Ni",
"O",
"F"
],
"chemical_system": "Cs-F-Ni-O-Ti",
"density": 4.077465701487626,
"density_atomic": 0.06305922915694996,
"volume": 570.891850111243,
"volume_molar": 9.549975222518686,
"formula_full": "Cs4 Ti4 Ni4 O4 F20",
"formula_reduced": "CsTiNiOF5",
"formula_anonymous": "ABCDE5",
"energy": -228.39568651,
"energy_per_atom": -6.344324625277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.24368651,
"band_gap": 3.1081,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.869000Z",
"spacegroup": 74
},
{
"id": "mp-766929",
"created_at": "2022-09-04T14:44:57.017637Z",
"structure_string": "Sn16 P8 O36\n1.0\n7.252867 0.000000 0.000000\n0.000000 9.730163 0.000000\n0.000000 0.000000 13.698848\nSn P O\n16 8 36\ndirect\n0.750000 0.034098 0.390357 Sn\n0.250000 0.191678 0.090815 Sn\n0.485044 0.135439 0.836403 Sn\n0.014956 0.135439 0.836403 Sn\n0.985044 0.364561 0.336403 Sn\n0.514956 0.364561 0.336403 Sn\n0.750000 0.308322 0.590815 Sn\n0.250000 0.465902 0.890357 Sn\n0.750000 0.534098 0.109643 Sn\n0.250000 0.691678 0.409185 Sn\n0.485044 0.635439 0.663597 Sn\n0.014956 0.635439 0.663597 Sn\n0.985044 0.864561 0.163597 Sn\n0.514956 0.864561 0.163597 Sn\n0.750000 0.808322 0.909185 Sn\n0.250000 0.965902 0.609643 Sn\n0.250000 0.043524 0.363335 P\n0.750000 0.149651 0.050097 P\n0.250000 0.350349 0.550097 P\n0.750000 0.456476 0.863335 P\n0.250000 0.543524 0.136665 P\n0.750000 0.649651 0.449903 P\n0.250000 0.850349 0.949903 P\n0.750000 0.956476 0.636665 P\n0.571820 0.085418 0.094256 O\n0.928180 0.085418 0.094256 O\n0.750000 0.107132 0.935717 O\n0.750000 0.043287 0.730592 O\n0.071835 0.131541 0.370684 O\n0.428165 0.131541 0.370684 O\n0.750000 0.063894 0.548532 O\n0.250000 0.194747 0.563431 O\n0.250000 0.202112 0.937549 O\n0.750000 0.297888 0.437549 O\n0.750000 0.305253 0.063431 O\n0.250000 0.436106 0.048532 O\n0.571835 0.368459 0.870684 O\n0.928165 0.368459 0.870684 O\n0.250000 0.456713 0.230592 O\n0.250000 0.392868 0.435717 O\n0.071820 0.414582 0.594256 O\n0.428180 0.414582 0.594256 O\n0.571820 0.585418 0.405744 O\n0.928180 0.585418 0.405744 O\n0.750000 0.607132 0.564283 O\n0.750000 0.543287 0.769408 O\n0.071835 0.631541 0.129316 O\n0.428165 0.631541 0.129316 O\n0.750000 0.563894 0.951468 O\n0.250000 0.694747 0.936569 O\n0.250000 0.702112 0.562451 O\n0.750000 0.797888 0.062451 O\n0.750000 0.805253 0.436569 O\n0.250000 0.936106 0.451468 O\n0.571835 0.868459 0.629316 O\n0.928165 0.868459 0.629316 O\n0.250000 0.956713 0.269408 O\n0.250000 0.892868 0.064283 O\n0.071820 0.914582 0.905744 O\n0.428180 0.914582 0.905744 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 4.677387559121086,
"density_atomic": 0.06206365873929928,
"volume": 966.7493218862949,
"volume_molar": 9.703167493389696,
"formula_full": "Sn16 P8 O36",
"formula_reduced": "Sn4P2O9",
"formula_anonymous": "A2B4C9",
"energy": -412.97871075,
"energy_per_atom": -6.8829785125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.24671075,
"band_gap": 2.2198,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.402000Z",
"spacegroup": 62
},
{
"id": "mp-1234009",
"created_at": "2022-09-04T14:44:29.337861Z",
"structure_string": "Mg1 Au4 Se4 Cl4 O12\n1.0\n4.851967 0.010318 0.043474\n0.485287 9.986224 1.314554\n-0.092176 -0.370798 11.138890\nMg Au Se Cl O\n1 4 4 4 12\ndirect\n0.212700 0.869438 0.127557 Mg\n0.002431 0.577762 0.170725 Au\n0.911512 0.012189 0.967465 Au\n0.992108 0.415805 0.808049 Au\n0.077210 0.992143 0.514755 Au\n0.729180 0.832732 0.325647 Se\n0.094204 0.725775 0.881658 Se\n0.800086 0.297922 0.075210 Se\n0.365807 0.155721 0.727560 Se\n0.311154 0.499338 0.673385 Cl\n0.745358 0.475616 0.320966 Cl\n0.300160 0.175353 0.433171 Cl\n0.858463 0.803913 0.594230 Cl\n0.563298 0.899754 0.198953 O\n0.694446 0.348639 0.928671 O\n0.019187 0.749005 0.254503 O\n0.033522 0.164473 0.062572 O\n0.071953 0.406677 0.093879 O\n0.820752 0.837736 0.898728 O\n0.219606 0.695214 0.038881 O\n0.026915 0.234011 0.748471 O\n0.929417 0.967654 0.344257 O\n0.884360 0.594817 0.872636 O\n0.449011 0.084608 0.864774 O\n0.220493 0.008706 0.680442 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Mg",
"Au",
"Se",
"Cl",
"O"
],
"chemical_system": "Au-Cl-Mg-O-Se",
"density": 4.478182060886879,
"density_atomic": 0.04612112832053593,
"volume": 542.0509191850903,
"volume_molar": 13.057227737679993,
"formula_full": "Mg1 Au4 Se4 Cl4 O12",
"formula_reduced": "MgAu4Se4(ClO3)4",
"formula_anonymous": "AB4C4D4E12",
"energy": -120.98362135,
"energy_per_atom": -4.839344854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.28362135,
"band_gap": 0.8412000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.504000Z",
"spacegroup": 1
},
{
"id": "mp-1181677",
"created_at": "2022-09-04T14:44:14.536663Z",
"structure_string": "H16 N8 O12\n1.0\n6.817221 0.000000 0.000000\n0.100678 7.377929 0.000000\n0.320396 0.183126 8.280530\nH N O\n16 8 12\ndirect\n0.110618 0.845772 0.628377 H\n0.086783 0.656821 0.126938 H\n0.604638 0.154140 0.373606 H\n0.863974 0.381351 0.873426 H\n0.943726 0.498510 0.128277 H\n0.496277 0.942359 0.567280 H\n0.629461 0.993450 0.702223 H\n0.438502 0.571536 0.801300 H\n0.376409 0.376220 0.853681 H\n0.100381 0.137303 0.301957 H\n0.988829 0.990229 0.399659 H\n0.051340 0.325928 0.778607 H\n0.429987 0.101101 0.274070 H\n0.617559 0.631676 0.208552 H\n0.515190 0.506340 0.091771 H\n0.921760 0.841144 0.733006 H\n0.259281 0.106850 0.971647 N\n0.222834 0.367662 0.470329 N\n0.735478 0.863061 0.014946 N\n0.772833 0.629849 0.518508 N\n0.244196 0.520737 0.470114 N\n0.253410 0.953067 0.962449 N\n0.763856 0.475793 0.526891 N\n0.728149 0.016548 0.029921 N\n0.267714 0.680923 0.472099 O\n0.246884 0.791808 0.955075 O\n0.756436 0.313388 0.535943 O\n0.717617 0.177493 0.043585 O\n0.005128 0.581623 0.199847 O\n0.514952 0.920866 0.683369 O\n0.490631 0.452849 0.833539 O\n0.013968 0.035101 0.289066 O\n0.992914 0.426897 0.838217 O\n0.518974 0.052457 0.353546 O\n0.541322 0.520932 0.206042 O\n0.011996 0.926206 0.678589 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.2765399768925751,
"density_atomic": 0.086437564419382,
"volume": 416.4855898221917,
"volume_molar": 6.96704124005795,
"formula_full": "H16 N8 O12",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -209.4605509,
"energy_per_atom": -5.818348636111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.2165509,
"band_gap": 4.207,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.175000Z",
"spacegroup": 1
},
{
"id": "mp-1177936",
"created_at": "2022-09-04T14:44:14.559327Z",
"structure_string": "Li8 Mn4 Se8 O24\n1.0\n0.000582 -6.409988 -5.933085\n8.325070 -4.806437 -0.001903\n-5.551479 -3.204360 5.932941\nLi Mn Se O\n8 4 8 24\ndirect\n0.269364 0.153868 0.730761 Li\n0.519476 0.653713 0.980558 Li\n0.769256 0.153830 0.230672 Li\n0.019335 0.653796 0.480729 Li\n0.230525 0.846211 0.769411 Li\n0.480640 0.346172 0.019369 Li\n0.730737 0.846138 0.269361 Li\n0.980865 0.345965 0.519191 Li\n0.499752 0.999734 0.499681 Mn\n0.750129 0.500130 0.749897 Mn\n0.999503 0.000035 0.999565 Mn\n0.250540 0.499982 0.250646 Mn\n0.431240 0.379193 0.568847 Se\n0.681163 0.879364 0.818807 Se\n0.931143 0.379320 0.068932 Se\n0.180992 0.879317 0.318862 Se\n0.068921 0.620703 0.931222 Se\n0.318849 0.120719 0.181095 Se\n0.568854 0.620698 0.431169 Se\n0.818718 0.120750 0.681159 Se\n0.250870 0.499153 0.995486 O\n0.500952 0.999276 0.245573 O\n0.750953 0.499073 0.495170 O\n0.000814 0.999367 0.745727 O\n0.372262 0.254078 0.627389 O\n0.622585 0.754149 0.877658 O\n0.872344 0.254156 0.127722 O\n0.122351 0.754100 0.377709 O\n0.495549 0.500859 0.750809 O\n0.745630 0.000717 0.000954 O\n0.995414 0.500915 0.250943 O\n0.245594 0.000680 0.501016 O\n0.004524 0.499325 0.748981 O\n0.254589 0.999153 0.999137 O\n0.504345 0.499314 0.249165 O\n0.754497 0.999127 0.499193 O\n0.249119 0.500707 0.504453 O\n0.499125 0.000844 0.754512 O\n0.749114 0.500665 0.004124 O\n0.999023 0.000929 0.254678 O\n0.127553 0.746060 0.872512 O\n0.377622 0.245991 0.122465 O\n0.627430 0.745887 0.372210 O\n0.877733 0.245836 0.622472 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Se",
"O"
],
"chemical_system": "Li-Mn-O-Se",
"density": 3.3859598026196416,
"density_atomic": 0.06949881102128483,
"volume": 633.1043560806311,
"volume_molar": 8.665098972924369,
"formula_full": "Li8 Mn4 Se8 O24",
"formula_reduced": "Li2Mn(SeO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -271.95001065,
"energy_per_atom": -6.180682060227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.79001065,
"band_gap": 3.2053000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.302000Z",
"spacegroup": 166
},
{
"id": "mp-697260",
"created_at": "2022-09-04T14:44:42.720054Z",
"structure_string": "Cd4 H32 C8 S8 Br8 N16\n1.0\n6.121600 0.000000 0.000000\n0.000000 13.172601 0.000000\n0.000000 0.000000 13.810666\nCd H C S Br N\n4 32 8 8 8 16\ndirect\n0.717676 0.155013 0.250000 Cd\n0.782324 0.655013 0.250000 Cd\n0.282324 0.844987 0.750000 Cd\n0.217676 0.344987 0.750000 Cd\n0.618291 0.123064 0.651630 H\n0.881709 0.623064 0.848370 H\n0.381709 0.876936 0.151630 H\n0.118291 0.376936 0.348370 H\n0.381709 0.876936 0.348370 H\n0.118291 0.376936 0.151630 H\n0.618291 0.123064 0.848370 H\n0.881709 0.623064 0.651630 H\n0.890938 0.104344 0.616918 H\n0.609062 0.604344 0.883082 H\n0.109062 0.895656 0.116918 H\n0.390938 0.395656 0.383082 H\n0.109062 0.895656 0.383082 H\n0.390938 0.395656 0.116918 H\n0.890938 0.104344 0.883082 H\n0.609062 0.604344 0.616918 H\n0.351031 0.142114 0.543568 H\n0.148969 0.642114 0.956432 H\n0.648969 0.857886 0.043568 H\n0.851031 0.357886 0.456432 H\n0.648969 0.857886 0.456432 H\n0.851031 0.357886 0.043568 H\n0.351031 0.142114 0.956432 H\n0.148969 0.642114 0.543568 H\n0.397923 0.138035 0.418481 H\n0.102077 0.638035 0.081519 H\n0.602077 0.861965 0.918481 H\n0.897923 0.361965 0.581519 H\n0.602077 0.861965 0.581519 H\n0.897923 0.361965 0.918481 H\n0.397923 0.138035 0.081519 H\n0.102077 0.638035 0.418481 H\n0.669454 0.119956 0.505555 C\n0.830546 0.619956 0.994445 C\n0.330546 0.880044 0.005555 C\n0.169454 0.380044 0.494445 C\n0.330546 0.880044 0.494445 C\n0.169454 0.380044 0.005555 C\n0.669454 0.119956 0.994445 C\n0.830546 0.619956 0.505555 C\n0.866184 0.104412 0.417641 S\n0.633816 0.604412 0.082359 S\n0.133816 0.895588 0.917641 S\n0.366184 0.395588 0.582359 S\n0.133816 0.895588 0.582359 S\n0.366184 0.395588 0.917641 S\n0.866184 0.104412 0.082359 S\n0.633816 0.604412 0.417641 S\n0.744825 0.361275 0.250000 Br\n0.755175 0.861275 0.250000 Br\n0.255175 0.638725 0.750000 Br\n0.244825 0.138725 0.750000 Br\n0.286282 0.122471 0.250000 Br\n0.213718 0.622471 0.250000 Br\n0.713718 0.877529 0.750000 Br\n0.786282 0.377529 0.750000 Br\n0.732307 0.116319 0.598117 N\n0.767693 0.616319 0.901883 N\n0.267693 0.883681 0.098117 N\n0.232307 0.383681 0.401883 N\n0.267693 0.883681 0.401883 N\n0.232307 0.383681 0.098117 N\n0.732307 0.116319 0.901883 N\n0.767693 0.616319 0.598117 N\n0.457864 0.135588 0.487429 N\n0.042136 0.635588 0.012571 N\n0.542136 0.864412 0.987429 N\n0.957864 0.364412 0.512571 N\n0.542136 0.864412 0.512571 N\n0.957864 0.364412 0.987429 N\n0.457864 0.135588 0.012571 N\n0.042136 0.635588 0.487429 N\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N-S",
"density": 2.5316023337344737,
"density_atomic": 0.06824368731690401,
"volume": 1113.6561195334875,
"volume_molar": 8.824465671139537,
"formula_full": "Cd4 H32 C8 S8 Br8 N16",
"formula_reduced": "CdH8C2S2(BrN2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -405.95766029,
"energy_per_atom": -5.341548161710526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.88566029,
"band_gap": 3.1704,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.953000Z",
"spacegroup": 62
},
{
"id": "mp-760112",
"created_at": "2022-09-04T14:44:21.880048Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n4.060161 0.000002 0.041009\n0.000004 8.956603 -0.000034\n-0.060157 -0.000022 5.940288\nLi Mn O F\n8 4 8 4\ndirect\n0.250063 0.745598 0.861434 Li\n0.250065 0.754385 0.361426 Li\n0.749926 0.245604 0.638609 Li\n0.749924 0.254423 0.138555 Li\n0.249957 0.412042 0.887613 Li\n0.249966 0.087974 0.387651 Li\n0.750026 0.911946 0.612473 Li\n0.750027 0.588042 0.112325 Li\n0.750004 0.596655 0.612389 Mn\n0.750088 0.903448 0.112633 Mn\n0.249949 0.096792 0.887526 Mn\n0.249944 0.403210 0.387476 Mn\n0.249999 0.572535 0.605023 O\n0.250032 0.927471 0.105075 O\n0.749984 0.072622 0.894998 O\n0.749974 0.427335 0.394829 O\n0.249962 0.240553 0.654150 O\n0.249963 0.259428 0.154149 O\n0.750024 0.740478 0.845789 O\n0.750035 0.759463 0.345859 O\n0.250061 0.919246 0.616185 F\n0.250059 0.580754 0.116193 F\n0.749980 0.419187 0.883807 F\n0.749986 0.080809 0.383831 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6837481354129853,
"density_atomic": 0.11108943062929168,
"volume": 216.0421550821394,
"volume_molar": 5.420984449993303,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -157.87862001,
"energy_per_atom": -6.578275833749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.86262001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.654000Z",
"spacegroup": 62
},
{
"id": "mp-775804",
"created_at": "2022-09-04T14:44:42.505385Z",
"structure_string": "Li12 Sb4 S12\n1.0\n11.924756 0.000000 0.000000\n0.000000 4.154212 0.000000\n0.000000 3.703281 12.179939\nLi Sb S\n12 4 12\ndirect\n0.450505 0.890278 0.613325 Li\n0.973336 0.814439 0.625385 Li\n0.223305 0.425519 0.017258 Li\n0.049495 0.890278 0.113325 Li\n0.526664 0.814439 0.125385 Li\n0.723305 0.574481 0.482742 Li\n0.276695 0.425519 0.517258 Li\n0.473336 0.185561 0.874615 Li\n0.950505 0.109722 0.886675 Li\n0.776695 0.574481 0.982742 Li\n0.026664 0.185561 0.374615 Li\n0.549495 0.109722 0.386675 Li\n0.693430 0.522120 0.748818 Sb\n0.806570 0.522120 0.248818 Sb\n0.193430 0.477880 0.751182 Sb\n0.306570 0.477880 0.251182 Sb\n0.654798 0.982423 0.575502 S\n0.587087 0.662238 0.897535 S\n0.845202 0.982423 0.075502 S\n0.881583 0.682018 0.803205 S\n0.912913 0.662238 0.397535 S\n0.618417 0.682018 0.303205 S\n0.381583 0.317982 0.696795 S\n0.087087 0.337762 0.602465 S\n0.118417 0.317982 0.196795 S\n0.154798 0.017577 0.924498 S\n0.412913 0.337762 0.102465 S\n0.345202 0.017577 0.424498 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.6285735193188042,
"density_atomic": 0.046406066789116934,
"volume": 603.3693854564401,
"volume_molar": 12.977054891047782,
"formula_full": "Li12 Sb4 S12",
"formula_reduced": "Li3SbS3",
"formula_anonymous": "AB3C3",
"energy": -120.35929201,
"energy_per_atom": -4.298546143214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.32329201,
"band_gap": 1.9915,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.147000Z",
"spacegroup": 14
},
{
"id": "mp-557679",
"created_at": "2022-09-04T14:44:29.390461Z",
"structure_string": "K12 Na12 Si24 O60\n1.0\n17.680216 0.000000 0.000000\n0.000000 7.372438 0.000000\n0.000000 7.090853 12.631367\nK Na Si O\n12 12 24 60\ndirect\n0.938518 0.502938 0.880840 K\n0.231224 0.780099 0.991029 K\n0.579675 0.144682 0.904375 K\n0.920325 0.144682 0.404375 K\n0.438518 0.497062 0.619160 K\n0.268776 0.780099 0.491029 K\n0.061482 0.497062 0.119160 K\n0.079675 0.855318 0.595625 K\n0.420325 0.855318 0.095625 K\n0.561482 0.502938 0.380840 K\n0.768776 0.219901 0.008971 K\n0.731224 0.219901 0.508971 K\n0.247156 0.221673 0.073955 Na\n0.589477 0.580550 0.986388 Na\n0.252844 0.221673 0.573955 Na\n0.910523 0.580550 0.486388 Na\n0.084268 0.067339 0.040641 Na\n0.584268 0.932661 0.459359 Na\n0.915732 0.932661 0.959359 Na\n0.410523 0.419450 0.013612 Na\n0.747156 0.778327 0.426045 Na\n0.415732 0.067339 0.540641 Na\n0.752844 0.778327 0.926045 Na\n0.089477 0.419450 0.513612 Na\n0.330527 0.256629 0.849639 Si\n0.829506 0.698480 0.255496 Si\n0.441708 0.931215 0.334229 Si\n0.805224 0.278094 0.744046 Si\n0.669473 0.743371 0.150361 Si\n0.194776 0.721906 0.255954 Si\n0.305224 0.721906 0.755954 Si\n0.571153 0.084756 0.168208 Si\n0.640504 0.458417 0.637635 Si\n0.329506 0.301520 0.244504 Si\n0.058292 0.931215 0.834229 Si\n0.941708 0.068785 0.165771 Si\n0.071153 0.915244 0.331792 Si\n0.859496 0.458417 0.137635 Si\n0.830527 0.743371 0.650361 Si\n0.140504 0.541583 0.862365 Si\n0.169473 0.256629 0.349639 Si\n0.359496 0.541583 0.362365 Si\n0.170494 0.301520 0.744504 Si\n0.558292 0.068785 0.665771 Si\n0.428847 0.915244 0.831792 Si\n0.670494 0.698480 0.755496 Si\n0.694776 0.278094 0.244046 Si\n0.928847 0.084756 0.668208 Si\n0.395723 0.142832 0.812453 O\n0.753506 0.803855 0.179579 O\n0.855009 0.229029 0.661137 O\n0.660978 0.804813 0.029346 O\n0.622107 0.900986 0.742608 O\n0.895723 0.857168 0.687547 O\n0.656247 0.492750 0.235148 O\n0.973441 0.018276 0.781680 O\n0.313791 0.453536 0.121886 O\n0.618515 0.591063 0.699016 O\n0.026559 0.981724 0.218320 O\n0.686209 0.546464 0.878114 O\n0.573292 0.274935 0.682892 O\n0.843753 0.492750 0.735148 O\n0.441411 0.876803 0.454921 O\n0.305222 0.901240 0.636269 O\n0.478775 0.792894 0.936368 O\n0.926708 0.274935 0.182892 O\n0.355009 0.770971 0.838863 O\n0.839022 0.804813 0.529346 O\n0.073292 0.725065 0.817108 O\n0.381485 0.408937 0.300984 O\n0.058589 0.876803 0.954921 O\n0.639150 0.594985 0.511965 O\n0.339022 0.195187 0.970654 O\n0.278486 0.661010 0.314572 O\n0.221514 0.661010 0.814572 O\n0.604277 0.857168 0.187547 O\n0.139150 0.405015 0.988035 O\n0.104277 0.142832 0.312453 O\n0.426708 0.725065 0.317108 O\n0.805222 0.098760 0.863731 O\n0.253506 0.196145 0.320421 O\n0.186209 0.453536 0.621886 O\n0.360850 0.405015 0.488035 O\n0.778486 0.338990 0.185428 O\n0.860850 0.594985 0.011965 O\n0.941411 0.123197 0.045079 O\n0.558589 0.123197 0.545079 O\n0.978775 0.207106 0.563632 O\n0.021225 0.792894 0.436368 O\n0.160978 0.195187 0.470654 O\n0.377893 0.099014 0.257392 O\n0.521225 0.207106 0.063632 O\n0.881485 0.591063 0.199016 O\n0.122107 0.099014 0.757392 O\n0.194778 0.901240 0.136269 O\n0.721514 0.338990 0.685428 O\n0.746494 0.803855 0.679579 O\n0.644991 0.229029 0.161137 O\n0.118515 0.408937 0.800984 O\n0.526559 0.018276 0.281680 O\n0.343753 0.507250 0.764852 O\n0.813791 0.546464 0.378114 O\n0.877893 0.900986 0.242608 O\n0.246494 0.196145 0.820421 O\n0.156247 0.507250 0.264852 O\n0.144991 0.770971 0.338863 O\n0.694778 0.098760 0.363731 O\n0.473441 0.981724 0.718320 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"K",
"Na",
"Si",
"O"
],
"chemical_system": "K-Na-O-Si",
"density": 2.399428349892621,
"density_atomic": 0.06559559962856165,
"volume": 1646.4519054868829,
"volume_molar": 9.180708453159468,
"formula_full": "K12 Na12 Si24 O60",
"formula_reduced": "KNaSi2O5",
"formula_anonymous": "ABC2D5",
"energy": -770.74709452,
"energy_per_atom": -7.136547171481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.52709452,
"band_gap": 4.0021,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.693000Z",
"spacegroup": 14
},
{
"id": "mp-754949",
"created_at": "2022-09-04T14:44:13.993637Z",
"structure_string": "Li8 Mn4 Si8 O24\n1.0\n-0.001434 -0.000864 7.305300\n-9.843450 3.692293 0.001553\n0.000970 -7.382249 0.000529\nLi Mn Si O\n8 4 8 24\ndirect\n0.721327 0.835122 0.191072 Li\n0.221324 0.835114 0.691091 Li\n0.471312 0.663970 0.355604 Li\n0.971292 0.663977 0.855631 Li\n0.471281 0.335033 0.644804 Li\n0.971266 0.335003 0.144734 Li\n0.721079 0.163930 0.809171 Li\n0.221080 0.163940 0.309151 Li\n0.217093 0.499570 0.500385 Mn\n0.466977 0.999421 0.500076 Mn\n0.717122 0.499571 0.000404 Mn\n0.966963 0.999432 0.000155 Mn\n0.286980 0.832461 0.101360 Si\n0.786997 0.832497 0.601376 Si\n0.537302 0.666866 0.768615 Si\n0.037237 0.666870 0.268592 Si\n0.536861 0.332085 0.231737 Si\n0.036860 0.332072 0.731747 Si\n0.286796 0.166675 0.898975 Si\n0.786793 0.166693 0.398986 Si\n0.315878 0.982757 0.259804 O\n0.815849 0.982788 0.759895 O\n0.567053 0.516514 0.776084 O\n0.066765 0.516531 0.276050 O\n0.565969 0.482397 0.224088 O\n0.065958 0.482405 0.724113 O\n0.316142 0.016422 0.740584 O\n0.816112 0.016444 0.240626 O\n0.131724 0.825778 0.939225 O\n0.631742 0.825818 0.439264 O\n0.881811 0.673484 0.113263 O\n0.381835 0.673471 0.613275 O\n0.881129 0.325305 0.886787 O\n0.381135 0.325320 0.386793 O\n0.131191 0.173152 0.060730 O\n0.631149 0.173163 0.560707 O\n0.237619 0.725389 0.219133 O\n0.737648 0.725447 0.719173 O\n0.487699 0.774154 0.993466 O\n0.987682 0.774154 0.493435 O\n0.487211 0.225140 0.006886 O\n0.987214 0.225138 0.506882 O\n0.237610 0.273763 0.781196 O\n0.737603 0.273765 0.281191 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.765183965208781,
"density_atomic": 0.0828895948305597,
"volume": 530.8265782930102,
"volume_molar": 7.265255394612882,
"formula_full": "Li8 Mn4 Si8 O24",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -338.89369226,
"energy_per_atom": -7.702129369545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.73369226,
"band_gap": 3.4868999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.264000Z",
"spacegroup": 43
},
{
"id": "mp-612946",
"created_at": "2022-09-04T14:46:30.834550Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n5.888340 0.000000 0.000000\n0.000000 5.478632 0.000000\n0.000000 2.549486 7.735279\nK Te O F\n2 2 2 6\ndirect\n0.598386 0.322742 0.308911 K\n0.098386 0.677258 0.691089 K\n0.117855 0.859201 0.206253 Te\n0.617855 0.140799 0.793747 Te\n0.211991 0.586788 0.383910 O\n0.711991 0.413212 0.616090 O\n0.151824 0.656433 0.037057 F\n0.293256 0.208417 0.814518 F\n0.793256 0.791583 0.185482 F\n0.493688 0.959634 0.626996 F\n0.993688 0.040366 0.373004 F\n0.651824 0.343567 0.962943 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Te",
"O",
"F"
],
"chemical_system": "F-K-O-Te",
"density": 3.1900191424627775,
"density_atomic": 0.048088391955447715,
"volume": 249.54047145343512,
"volume_molar": 12.5230653700779,
"formula_full": "K2 Te2 O2 F6",
"formula_reduced": "KTeOF3",
"formula_anonymous": "ABCD3",
"energy": -58.65300367,
"energy_per_atom": -4.887750305833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.50700367,
"band_gap": 3.9669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.920000Z",
"spacegroup": 4
}
]
}