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=energy&page=1715",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=1713",
"results": [
{
"id": "mp-770138",
"created_at": "2022-09-04T14:42:45.302857Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n8.258975 0.000000 0.000000\n-2.087946 8.003293 0.000000\n-0.430016 -0.606739 8.395598\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.739707 0.495049 0.097695 Li\n0.236098 0.987335 0.098831 Li\n0.598975 0.123837 0.273083 Li\n0.382885 0.364995 0.276633 Li\n0.110354 0.644466 0.274067 Li\n0.402917 0.890624 0.729279 Li\n0.613821 0.637613 0.723012 Li\n0.107440 0.149096 0.723637 Li\n0.265347 0.508694 0.895581 Li\n0.746520 0.016242 0.914428 Li\n0.486534 0.733930 0.326214 Fe\n0.970535 0.217391 0.337715 Fe\n0.019917 0.768487 0.659256 Fe\n0.535082 0.276439 0.673449 Fe\n0.762803 0.510718 0.413548 P\n0.262122 0.012160 0.416314 P\n0.737841 0.985990 0.587787 P\n0.239262 0.485649 0.581410 P\n0.514906 0.781788 0.028656 C\n0.037720 0.273532 0.049892 C\n0.976597 0.719975 0.951503 C\n0.468700 0.224448 0.969730 C\n0.403544 0.651137 0.065652 O\n0.908801 0.153532 0.081546 O\n0.957081 0.664742 0.088361 O\n0.594354 0.891361 0.141628 O\n0.432367 0.195056 0.116102 O\n0.115657 0.367030 0.177113 O\n0.635845 0.561400 0.296643 O\n0.804975 0.361730 0.315542 O\n0.293565 0.865548 0.308963 O\n0.124590 0.067940 0.316863 O\n0.929489 0.653623 0.447866 O\n0.779158 0.057902 0.424052 O\n0.304377 0.545139 0.421149 O\n0.422312 0.158396 0.444031 O\n0.594929 0.822212 0.559026 O\n0.689331 0.466432 0.572438 O\n0.208305 0.955200 0.583796 O\n0.091267 0.323641 0.546486 O\n0.896635 0.951032 0.674348 O\n0.183832 0.625337 0.682003 O\n0.682836 0.106691 0.707093 O\n0.374073 0.444905 0.696092 O\n0.869558 0.656018 0.829200 O\n0.550741 0.804322 0.882156 O\n0.382143 0.126128 0.852162 O\n0.088125 0.298067 0.911864 O\n0.589080 0.349473 0.938861 O\n0.104958 0.839536 0.917247 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7310893040460646,
"density_atomic": 0.09009973232393464,
"volume": 554.9406053753357,
"volume_molar": 6.68386087801977,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.64223734,
"energy_per_atom": -7.3128447468,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.38223734,
"band_gap": 1.4098,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9994664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.894000Z",
"spacegroup": 1
},
{
"id": "mp-562172",
"created_at": "2022-09-04T14:42:19.108261Z",
"structure_string": "Co4 Ag4 N12 O36\n1.0\n7.422844 0.000000 0.000000\n0.000000 7.801397 0.000000\n0.000000 7.118097 13.088789\nCo Ag N O\n4 4 12 36\ndirect\n0.888293 0.498358 0.820903 Co\n0.388293 0.501642 0.679097 Co\n0.111707 0.501642 0.179097 Co\n0.611707 0.498358 0.320903 Co\n0.497142 0.801363 0.925913 Ag\n0.997142 0.198637 0.574087 Ag\n0.002858 0.801363 0.425913 Ag\n0.502858 0.198637 0.074087 Ag\n0.300036 0.136853 0.746309 N\n0.272741 0.498718 0.366295 N\n0.296477 0.863652 0.569459 N\n0.727259 0.501282 0.633705 N\n0.699964 0.863147 0.253691 N\n0.703523 0.136348 0.430541 N\n0.199964 0.136853 0.246309 N\n0.796477 0.136348 0.930541 N\n0.227259 0.498718 0.866295 N\n0.800036 0.863147 0.753691 N\n0.203523 0.863652 0.069459 N\n0.772741 0.501282 0.133705 N\n0.182653 0.497752 0.781654 O\n0.582361 0.808689 0.209641 O\n0.735765 0.275612 0.947275 O\n0.255226 0.964490 0.780064 O\n0.612947 0.502409 0.109461 O\n0.264235 0.724388 0.052725 O\n0.917639 0.808689 0.709641 O\n0.913387 0.191025 0.859615 O\n0.732019 0.723941 0.836485 O\n0.404582 0.500731 0.419739 O\n0.267981 0.276059 0.163515 O\n0.595418 0.499269 0.580261 O\n0.082361 0.191311 0.290359 O\n0.257357 0.033490 0.019526 O\n0.244774 0.964490 0.280064 O\n0.232019 0.276059 0.663515 O\n0.413387 0.808975 0.640385 O\n0.317347 0.497752 0.281654 O\n0.757357 0.966510 0.480474 O\n0.764235 0.275612 0.447275 O\n0.112947 0.497591 0.390539 O\n0.682653 0.502248 0.718346 O\n0.744774 0.035510 0.219936 O\n0.086613 0.808975 0.140385 O\n0.586613 0.191025 0.359615 O\n0.755226 0.035510 0.719936 O\n0.887053 0.502409 0.609461 O\n0.817347 0.502248 0.218346 O\n0.235765 0.724388 0.552725 O\n0.387053 0.497591 0.890539 O\n0.417639 0.191311 0.790359 O\n0.904582 0.499269 0.080261 O\n0.095418 0.500731 0.919739 O\n0.742643 0.966510 0.980474 O\n0.767981 0.723941 0.336485 O\n0.242643 0.033490 0.519526 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Co",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-Co-N-O",
"density": 3.091827805607893,
"density_atomic": 0.07388322565182853,
"volume": 757.9528303744825,
"volume_molar": 8.150890417777743,
"formula_full": "Co4 Ag4 N12 O36",
"formula_reduced": "CoAg(NO3)3",
"formula_anonymous": "ABC3D9",
"energy": -365.62136889,
"energy_per_atom": -6.528953015892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.33736889,
"band_gap": 2.2574,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.479000Z",
"spacegroup": 14
},
{
"id": "mp-652044",
"created_at": "2022-09-04T14:42:28.566642Z",
"structure_string": "Ce20 Se38\n1.0\n9.394273 0.000000 0.000000\n0.000000 9.394273 0.000000\n0.000000 0.000000 16.667876\nCe Se\n20 38\ndirect\n0.000000 0.500000 0.131078 Ce\n0.198437 0.897083 0.142338 Ce\n0.000000 0.500000 0.631078 Ce\n0.500000 0.000000 0.868922 Ce\n0.102917 0.198437 0.857662 Ce\n0.207090 0.900952 0.630054 Ce\n0.599048 0.707090 0.130054 Ce\n0.801563 0.102917 0.142338 Ce\n0.099048 0.207090 0.369946 Ce\n0.301563 0.602917 0.357662 Ce\n0.900952 0.792910 0.369946 Ce\n0.792910 0.099048 0.630054 Ce\n0.698437 0.397083 0.357662 Ce\n0.602917 0.698437 0.642338 Ce\n0.400952 0.292910 0.130054 Ce\n0.707090 0.400952 0.869946 Ce\n0.500000 0.000000 0.368922 Ce\n0.292910 0.599048 0.869946 Ce\n0.897083 0.801563 0.857662 Ce\n0.397083 0.301563 0.642338 Ce\n0.691411 0.880781 0.500096 Se\n0.500000 0.000000 0.684161 Se\n0.775657 0.578622 0.499789 Se\n0.224343 0.421378 0.499789 Se\n0.808589 0.619219 0.999904 Se\n0.119219 0.691411 0.499904 Se\n0.578622 0.224343 0.500211 Se\n0.000000 0.500000 0.315839 Se\n0.399938 0.303524 0.315146 Se\n0.000000 0.500000 0.815839 Se\n0.421378 0.775657 0.500211 Se\n0.619219 0.191411 0.000096 Se\n0.803524 0.100062 0.815146 Se\n0.724343 0.921378 0.000211 Se\n0.902100 0.798792 0.677371 Se\n0.701208 0.402100 0.177371 Se\n0.078622 0.724343 0.999789 Se\n0.298792 0.597900 0.177371 Se\n0.097900 0.201208 0.677371 Se\n0.880781 0.308589 0.499904 Se\n0.275657 0.078622 0.000211 Se\n0.798792 0.097900 0.322629 Se\n0.100062 0.196476 0.184854 Se\n0.597900 0.701208 0.822629 Se\n0.191411 0.380781 0.999904 Se\n0.000000 0.000000 0.500000 Se\n0.308589 0.119219 0.500096 Se\n0.201208 0.902100 0.322629 Se\n0.921378 0.275657 0.999789 Se\n0.696476 0.399938 0.684854 Se\n0.380781 0.808589 0.000096 Se\n0.402100 0.298792 0.822629 Se\n0.196476 0.899938 0.815146 Se\n0.303524 0.600062 0.684854 Se\n0.600062 0.696476 0.315146 Se\n0.899938 0.803524 0.184854 Se\n0.500000 0.000000 0.184161 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 6.550584986231151,
"density_atomic": 0.03942950992523325,
"volume": 1470.9794798357968,
"volume_molar": 15.273181866625434,
"formula_full": "Ce20 Se38",
"formula_reduced": "Ce10Se19",
"formula_anonymous": "A10B19",
"energy": -365.59675395,
"energy_per_atom": -6.303392309482758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.66075395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.5620837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.703000Z",
"spacegroup": 86
},
{
"id": "mp-1199437",
"created_at": "2022-09-04T14:43:34.466092Z",
"structure_string": "Cd4 Sb10 O4 F62\n1.0\n11.696475 0.000000 0.000000\n0.000000 10.562483 0.000000\n0.000000 3.247984 10.241077\nCd Sb O F\n4 10 4 62\ndirect\n0.644329 0.641914 0.977767 Cd\n0.144329 0.858086 0.022233 Cd\n0.355671 0.358086 0.022233 Cd\n0.855671 0.141914 0.977767 Cd\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.667496 0.256677 0.258054 Sb\n0.167496 0.243323 0.741946 Sb\n0.332504 0.743323 0.741946 Sb\n0.832504 0.756677 0.258054 Sb\n0.814620 0.950034 0.696767 Sb\n0.314620 0.549966 0.303233 Sb\n0.185380 0.049966 0.303233 Sb\n0.685380 0.450034 0.696767 Sb\n0.998875 0.324887 0.444064 O\n0.498875 0.175113 0.555936 O\n0.001125 0.675113 0.555936 O\n0.501125 0.824887 0.444064 O\n0.952036 0.319565 0.018726 F\n0.452036 0.180435 0.981274 F\n0.047964 0.680435 0.981274 F\n0.547964 0.819565 0.018726 F\n0.960296 0.884845 0.765505 F\n0.460296 0.615155 0.234495 F\n0.039704 0.115155 0.234495 F\n0.539704 0.384845 0.765505 F\n0.802896 0.817900 0.609835 F\n0.302896 0.682100 0.390165 F\n0.197104 0.182100 0.390165 F\n0.697104 0.317900 0.609835 F\n0.743291 0.826881 0.850094 F\n0.243291 0.673119 0.149906 F\n0.256709 0.173119 0.149906 F\n0.756709 0.326881 0.850094 F\n0.679260 0.444150 0.165108 F\n0.179260 0.055850 0.834892 F\n0.320740 0.555850 0.834892 F\n0.820740 0.944150 0.165108 F\n0.980160 0.466263 0.182204 F\n0.480160 0.033737 0.817796 F\n0.019840 0.533737 0.817796 F\n0.519840 0.966263 0.182204 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.844255 0.557539 0.970066 F\n0.344255 0.942461 0.029934 F\n0.155745 0.442461 0.029934 F\n0.655745 0.057539 0.970066 F\n0.730326 0.216522 0.108139 F\n0.230326 0.283478 0.891861 F\n0.269674 0.783478 0.891861 F\n0.769674 0.716522 0.108139 F\n0.820971 0.076270 0.796080 F\n0.320971 0.423730 0.203920 F\n0.179029 0.923730 0.203920 F\n0.679029 0.576270 0.796080 F\n0.517325 0.258506 0.186017 F\n0.017325 0.241494 0.813983 F\n0.482675 0.741494 0.813983 F\n0.982675 0.758506 0.186017 F\n0.817063 0.265478 0.322190 F\n0.317063 0.234522 0.677810 F\n0.182937 0.734522 0.677810 F\n0.682937 0.765478 0.322190 F\n0.594065 0.302533 0.403483 F\n0.094065 0.197467 0.596517 F\n0.405935 0.697467 0.596517 F\n0.905935 0.802533 0.403483 F\n0.880450 0.081009 0.552872 F\n0.380450 0.418991 0.447128 F\n0.119550 0.918991 0.447128 F\n0.619550 0.581009 0.552872 F\n0.662419 0.010056 0.640871 F\n0.162419 0.489944 0.359129 F\n0.337581 0.989944 0.359129 F\n0.837581 0.510056 0.640871 F\n0.653607 0.073831 0.349728 F\n0.153607 0.426169 0.650272 F\n0.346393 0.926169 0.650272 F\n0.846393 0.573831 0.349728 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cd",
"Sb",
"O",
"F"
],
"chemical_system": "Cd-F-O-Sb",
"density": 3.818101380148213,
"density_atomic": 0.06323002239297518,
"volume": 1265.2217565699923,
"volume_molar": 9.524179388348685,
"formula_full": "Cd4 Sb10 O4 F62",
"formula_reduced": "Cd2Sb5O2F31",
"formula_anonymous": "A2B2C5D31",
"energy": -365.59475729,
"energy_per_atom": -4.569934466125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.20275729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.104000Z",
"spacegroup": 14
},
{
"id": "mp-1202430",
"created_at": "2022-09-04T14:39:41.639094Z",
"structure_string": "Al4 H30 S2 Cl2 O26\n1.0\n0.024029 0.000000 -7.566015\n9.732262 0.000000 0.456235\n-4.878146 -8.211500 3.554890\nAl H S Cl O\n4 30 2 2 26\ndirect\n0.046140 0.147565 0.656377 Al\n0.110237 0.508812 0.656377 Al\n0.953860 0.852435 0.343623 Al\n0.889763 0.491188 0.343623 Al\n0.167321 0.174323 0.939732 H\n0.272411 0.765409 0.939732 H\n0.832679 0.825677 0.060268 H\n0.727589 0.234591 0.060268 H\n0.683837 0.135675 0.495409 H\n0.311572 0.359734 0.495409 H\n0.316163 0.864325 0.504591 H\n0.688428 0.640266 0.504591 H\n0.178949 0.428949 0.857899 H\n0.821051 0.571051 0.142101 H\n0.742280 0.240901 0.686223 H\n0.443944 0.445322 0.686223 H\n0.257720 0.759099 0.313777 H\n0.556056 0.554678 0.313777 H\n0.375197 0.061786 0.737778 H\n0.862581 0.675993 0.737778 H\n0.624803 0.938214 0.262222 H\n0.137419 0.324007 0.262222 H\n0.427890 0.244531 0.779733 H\n0.851843 0.535202 0.779733 H\n0.572110 0.755469 0.220267 H\n0.148157 0.464798 0.220267 H\n0.074753 0.130600 0.403900 H\n0.829147 0.273300 0.403900 H\n0.925247 0.869400 0.596100 H\n0.170853 0.726700 0.596100 H\n0.933468 0.132515 0.865801 H\n0.432333 0.733286 0.865801 H\n0.066532 0.867485 0.134199 H\n0.567667 0.266714 0.134199 H\n0.352114 0.102114 0.204228 S\n0.647886 0.897886 0.795772 S\n0.328066 0.578066 0.156133 Cl\n0.671934 0.421934 0.843867 Cl\n0.011822 0.077574 0.442357 O\n0.930535 0.364783 0.442357 O\n0.988178 0.922426 0.557643 O\n0.069465 0.635217 0.557643 O\n0.049956 0.176332 0.857817 O\n0.307861 0.681485 0.857817 O\n0.950044 0.823668 0.142183 O\n0.692139 0.318515 0.142183 O\n0.772233 0.151574 0.602633 O\n0.330400 0.451059 0.602633 O\n0.227767 0.848426 0.397367 O\n0.669600 0.548941 0.397367 O\n0.119172 0.369172 0.738343 O\n0.880828 0.630828 0.261657 O\n0.253841 0.197370 0.309110 O\n0.555270 0.111740 0.309110 O\n0.746159 0.802630 0.690890 O\n0.444730 0.888260 0.690890 O\n0.322666 0.156970 0.749286 O\n0.926620 0.592316 0.749286 O\n0.677334 0.843030 0.250714 O\n0.073380 0.407684 0.250714 O\n0.362504 0.168284 0.100820 O\n0.238316 0.932536 0.100820 O\n0.637496 0.831716 0.899180 O\n0.761684 0.067464 0.899180 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Al",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-O-S",
"density": 1.8924160297747772,
"density_atomic": 0.10583074000022225,
"volume": 604.7392279394966,
"volume_molar": 5.690351177727146,
"formula_full": "Al4 H30 S2 Cl2 O26",
"formula_reduced": "Al2H15SClO13",
"formula_anonymous": "ABC2D13E15",
"energy": -365.59175808,
"energy_per_atom": -5.71237122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.50175808,
"band_gap": 5.3509,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.733000Z",
"spacegroup": 15
},
{
"id": "mp-557340",
"created_at": "2022-09-04T14:44:25.878316Z",
"structure_string": "Ge9 Pb15 O33\n1.0\n5.217835 -9.037556 0.000000\n5.217835 9.037556 0.000000\n0.000000 0.000000 10.899195\nGe Pb O\n9 15 33\ndirect\n0.605398 0.626054 0.147497 Ge\n0.020656 0.394602 0.147497 Ge\n0.616766 0.007678 0.504708 Ge\n0.373946 0.979344 0.147497 Ge\n0.390913 0.383234 0.504708 Ge\n0.611661 0.619861 0.845007 Ge\n0.008200 0.388339 0.845007 Ge\n0.992322 0.609087 0.504708 Ge\n0.380139 0.991800 0.845007 Ge\n0.737693 0.739715 0.521668 Pb\n0.740331 0.003386 0.816395 Pb\n0.666667 0.333333 0.320905 Pb\n0.002782 0.728635 0.184998 Pb\n0.271365 0.274147 0.184998 Pb\n0.263055 0.259669 0.816395 Pb\n0.260285 0.997978 0.521668 Pb\n0.333333 0.666667 0.001660 Pb\n0.333333 0.666667 0.663440 Pb\n0.002022 0.262307 0.521668 Pb\n0.333333 0.666667 0.340504 Pb\n0.666667 0.333333 0.000310 Pb\n0.996614 0.736945 0.816395 Pb\n0.725853 0.997218 0.184998 Pb\n0.666667 0.333333 0.674580 Pb\n0.830107 0.325006 0.161516 O\n0.234053 0.915932 0.736228 O\n0.189277 0.704681 0.503355 O\n0.084068 0.318121 0.736228 O\n0.678801 0.769744 0.256393 O\n0.515404 0.810723 0.503355 O\n0.123903 0.593629 0.153492 O\n0.674994 0.505101 0.161516 O\n0.928191 0.689562 0.616767 O\n0.090942 0.321199 0.256393 O\n0.709173 0.523096 0.836687 O\n0.813922 0.290827 0.836687 O\n0.469727 0.876097 0.153492 O\n0.582820 0.494723 0.537482 O\n0.416092 0.510796 0.830495 O\n0.489204 0.905296 0.830495 O\n0.714118 0.087940 0.367045 O\n0.295319 0.484596 0.503355 O\n0.287259 0.931228 0.994467 O\n0.094704 0.583908 0.830495 O\n0.373823 0.285882 0.367045 O\n0.505277 0.088097 0.537482 O\n0.310438 0.238629 0.616767 O\n0.068772 0.356031 0.994467 O\n0.476904 0.186078 0.836687 O\n0.911903 0.417180 0.537482 O\n0.230256 0.909058 0.256393 O\n0.643969 0.712741 0.994467 O\n0.406371 0.530273 0.153492 O\n0.494899 0.169893 0.161516 O\n0.761371 0.071809 0.616767 O\n0.681879 0.765947 0.736228 O\n0.912060 0.626177 0.367045 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 6.929698297816666,
"density_atomic": 0.055450963196506324,
"volume": 1027.93525511909,
"volume_molar": 10.860299646480126,
"formula_full": "Ge9 Pb15 O33",
"formula_reduced": "Ge3Pb5O11",
"formula_anonymous": "A3B5C11",
"energy": -365.58924816,
"energy_per_atom": -6.4138464589473685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.91824816,
"band_gap": 2.5011,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.404000Z",
"spacegroup": 143
},
{
"id": "mp-768672",
"created_at": "2022-09-04T14:42:13.539232Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n-6.490109 0.000000 0.000000\n0.173440 9.415949 0.000000\n-0.029160 -4.589673 -8.994242\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.253700 0.107024 0.440134 Li\n0.259260 0.088576 0.924551 Li\n0.038825 0.277587 0.270159 Li\n0.484402 0.270852 0.758822 Li\n0.011292 0.270386 0.759088 Li\n0.515598 0.729148 0.241178 Li\n0.988708 0.729614 0.240912 Li\n0.961175 0.722413 0.729841 Li\n0.740740 0.911424 0.075449 Li\n0.746300 0.892976 0.559866 Li\n0.744517 0.330512 0.070299 Fe\n0.745007 0.331394 0.552881 Fe\n0.254993 0.668606 0.447119 Fe\n0.255483 0.669488 0.929701 Fe\n0.247863 0.416680 0.064046 P\n0.238336 0.414773 0.574013 P\n0.761664 0.585227 0.425987 P\n0.752137 0.583320 0.935954 P\n0.755122 0.030388 0.366953 C\n0.763468 0.045201 0.867409 C\n0.236532 0.954799 0.132591 C\n0.244878 0.969612 0.633047 C\n0.752594 0.079839 0.008561 O\n0.738995 0.066426 0.507111 O\n0.218498 0.094199 0.236835 O\n0.772445 0.143904 0.328721 O\n0.248605 0.117665 0.736146 O\n0.754462 0.170468 0.841477 O\n0.064511 0.306233 0.061423 O\n0.439052 0.311485 0.042919 O\n0.059141 0.302806 0.574975 O\n0.432071 0.320498 0.574648 O\n0.770910 0.420178 0.285691 O\n0.222691 0.440379 0.434380 O\n0.744167 0.423243 0.795761 O\n0.231556 0.451170 0.925393 O\n0.768444 0.548830 0.074607 O\n0.255833 0.576757 0.204239 O\n0.777309 0.559621 0.565620 O\n0.229090 0.579822 0.714309 O\n0.567929 0.679502 0.425352 O\n0.940859 0.697194 0.425025 O\n0.935489 0.693767 0.938577 O\n0.560948 0.688515 0.957081 O\n0.245538 0.829532 0.158523 O\n0.751395 0.882335 0.263854 O\n0.227555 0.856096 0.671279 O\n0.781502 0.905801 0.763165 O\n0.261005 0.933574 0.492889 O\n0.247406 0.920161 0.991439 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7574125514870764,
"density_atomic": 0.09096814682243465,
"volume": 549.6429436734327,
"volume_molar": 6.6200543490843256,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.58534069,
"energy_per_atom": -7.3117068138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.32534069,
"band_gap": 1.2535999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.933000Z",
"spacegroup": 2
},
{
"id": "mp-756326",
"created_at": "2022-09-04T14:47:03.871228Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n0.477552 5.063988 0.045518\n0.079833 0.111753 12.941180\n8.429209 0.110094 0.052667\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.797893 0.121692 0.104135 Li\n0.797825 0.621732 0.104137 Li\n0.254785 0.228893 0.276262 Li\n0.254640 0.728912 0.276228 Li\n0.740976 0.242510 0.741872 Li\n0.740691 0.742577 0.741826 Li\n0.738788 0.498090 0.733587 Li\n0.738704 0.998037 0.733523 Li\n0.220331 0.376528 0.899297 Li\n0.220344 0.876615 0.899275 Li\n0.789963 0.879956 0.328531 Fe\n0.216062 0.623172 0.665660 Fe\n0.789975 0.380117 0.328579 Fe\n0.216279 0.123090 0.665591 Fe\n0.721651 0.130203 0.412813 P\n0.721499 0.630236 0.412792 P\n0.254769 0.372318 0.582754 P\n0.254687 0.872309 0.582753 P\n0.688430 0.371088 0.040743 C\n0.688520 0.871096 0.040703 C\n0.333272 0.128820 0.960999 C\n0.333179 0.628871 0.960991 C\n0.933077 0.379516 0.071907 O\n0.933128 0.879512 0.071887 O\n0.409750 0.145417 0.096937 O\n0.409682 0.645408 0.096934 O\n0.513180 0.365231 0.164568 O\n0.513228 0.865263 0.164512 O\n0.791973 0.031843 0.310044 O\n0.791943 0.531873 0.310045 O\n0.845017 0.219579 0.302930 O\n0.845021 0.719603 0.302909 O\n0.128158 0.365821 0.425667 O\n0.128085 0.865838 0.425671 O\n0.420307 0.148047 0.441454 O\n0.420149 0.648095 0.441280 O\n0.563293 0.374909 0.541996 O\n0.563241 0.874884 0.542027 O\n0.838161 0.124833 0.573955 O\n0.838078 0.624838 0.573918 O\n0.175725 0.281639 0.700064 O\n0.175531 0.781661 0.700138 O\n0.159048 0.467070 0.686373 O\n0.158991 0.967037 0.686408 O\n0.511367 0.116445 0.835169 O\n0.511345 0.616620 0.835140 O\n0.623369 0.370171 0.896653 O\n0.623453 0.870180 0.896604 O\n0.086012 0.124909 0.934772 O\n0.085956 0.624905 0.934761 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7473391455050433,
"density_atomic": 0.09063582111590177,
"volume": 551.6582669457127,
"volume_molar": 6.6443274699294745,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.58244799,
"energy_per_atom": -7.311648959799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.32244799,
"band_gap": 0.8182999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.233000Z",
"spacegroup": 1
},
{
"id": "mp-1195661",
"created_at": "2022-09-04T14:42:57.736256Z",
"structure_string": "Rb2 Na4 Fe6 P8 Cl2 O28\n1.0\n2.629922 10.560756 0.000000\n-2.629922 10.560756 0.000000\n0.000000 6.702108 12.178600\nRb Na Fe P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.247945 0.309945 0.150993 Na\n0.690055 0.752055 0.349007 Na\n0.752055 0.690055 0.849007 Na\n0.309945 0.247945 0.650993 Na\n0.664213 0.643525 0.157733 Fe\n0.356475 0.335787 0.342267 Fe\n0.335787 0.356475 0.842267 Fe\n0.643525 0.664213 0.657733 Fe\n0.939528 0.060472 0.250000 Fe\n0.060472 0.939528 0.750000 Fe\n0.178969 0.137214 0.007296 P\n0.862786 0.821031 0.492704 P\n0.821031 0.862786 0.992704 P\n0.137214 0.178969 0.507296 P\n0.871559 0.892363 0.172393 P\n0.107637 0.128441 0.327607 P\n0.128441 0.107637 0.827607 P\n0.892363 0.871559 0.672393 P\n0.461023 0.538977 0.250000 Cl\n0.538977 0.461023 0.750000 Cl\n0.954908 0.966345 0.147914 O\n0.033655 0.045092 0.352086 O\n0.045092 0.033655 0.852086 O\n0.966345 0.954908 0.647914 O\n0.067674 0.147056 0.950249 O\n0.852944 0.932326 0.549751 O\n0.932326 0.852944 0.049751 O\n0.147056 0.067674 0.450249 O\n0.882073 0.425941 0.289893 O\n0.574059 0.117927 0.210107 O\n0.117927 0.574059 0.710107 O\n0.425941 0.882073 0.789893 O\n0.987616 0.251596 0.114700 O\n0.748404 0.012384 0.385300 O\n0.012384 0.748404 0.885300 O\n0.251596 0.987616 0.614700 O\n0.465005 0.845435 0.026145 O\n0.154565 0.534995 0.473855 O\n0.534995 0.154565 0.973855 O\n0.845435 0.465005 0.526145 O\n0.040121 0.628629 0.245879 O\n0.371371 0.959879 0.254121 O\n0.959879 0.371371 0.754121 O\n0.628629 0.040121 0.745879 O\n0.846485 0.688266 0.073769 O\n0.311734 0.153515 0.426231 O\n0.153515 0.311734 0.926231 O\n0.688266 0.846485 0.573769 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Rb",
"Na",
"Fe",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-Na-O-P-Rb",
"density": 3.3496792276981124,
"density_atomic": 0.07391026602673961,
"volume": 676.4960091188246,
"volume_molar": 8.147908380983612,
"formula_full": "Rb2 Na4 Fe6 P8 Cl2 O28",
"formula_reduced": "RbNa2Fe3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -365.58140406,
"energy_per_atom": -7.3116280812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.58140406,
"band_gap": 3.8946,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000662,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.616000Z",
"spacegroup": 15
},
{
"id": "mp-768667",
"created_at": "2022-09-04T14:44:13.279178Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.500106 0.000000 0.000000\n0.000000 9.416058 0.000000\n0.000000 4.588906 9.016113\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.244937 0.106394 0.559221 Li\n0.247324 0.088436 0.074878 Li\n0.458968 0.279930 0.726843 Li\n0.486572 0.269818 0.239778 Li\n0.012079 0.269568 0.243113 Li\n0.512079 0.730432 0.756887 Li\n0.986572 0.730182 0.760222 Li\n0.958968 0.720070 0.273157 Li\n0.747324 0.911564 0.925122 Li\n0.744937 0.893606 0.440779 Li\n0.756625 0.330528 0.929662 Fe\n0.752527 0.331818 0.446237 Fe\n0.252527 0.668182 0.553763 Fe\n0.256625 0.669472 0.070338 Fe\n0.253006 0.415955 0.936134 P\n0.252717 0.414601 0.425147 P\n0.752717 0.585399 0.574853 P\n0.753006 0.584045 0.063866 P\n0.738592 0.030461 0.633558 C\n0.757568 0.045711 0.133197 C\n0.257568 0.954289 0.866803 C\n0.238592 0.969539 0.366442 C\n0.754222 0.079913 0.992244 O\n0.752900 0.066592 0.493430 O\n0.277477 0.093327 0.762292 O\n0.718080 0.144327 0.670660 O\n0.246473 0.117072 0.263787 O\n0.742107 0.171228 0.158631 O\n0.062164 0.309688 0.953777 O\n0.436066 0.305865 0.941963 O\n0.067384 0.303650 0.437607 O\n0.439504 0.318775 0.411644 O\n0.724554 0.421250 0.713979 O\n0.278524 0.441738 0.563083 O\n0.755313 0.424093 0.204475 O\n0.262330 0.450764 0.074560 O\n0.762330 0.549236 0.925440 O\n0.255313 0.575907 0.795525 O\n0.778524 0.558262 0.436917 O\n0.224554 0.578750 0.286021 O\n0.567384 0.696350 0.562393 O\n0.939504 0.681225 0.588356 O\n0.936066 0.694135 0.058037 O\n0.562164 0.690312 0.046223 O\n0.242107 0.828772 0.841369 O\n0.746473 0.882928 0.736213 O\n0.218080 0.855673 0.329340 O\n0.777477 0.906673 0.237708 O\n0.252900 0.933408 0.506570 O\n0.254222 0.920087 0.007756 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7464613704741625,
"density_atomic": 0.09060686296531846,
"volume": 551.834578128353,
"volume_molar": 6.646451011448318,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.5798762,
"energy_per_atom": -7.311597524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.3198762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.439000Z",
"spacegroup": 4
},
{
"id": "mp-1518774",
"created_at": "2022-09-04T14:44:58.061769Z",
"structure_string": "Sr8 Gd4 Nb4 O24\n1.0\n8.426562 -0.000000 -0.000000\n0.000000 8.426562 -0.000000\n0.000000 0.000000 8.426562\nSr Gd Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 -0.000000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.750000 0.250000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.250000 0.250000 Nb\n0.250000 0.750000 0.750000 Nb\n0.750000 0.250000 0.750000 Nb\n0.750000 0.750000 0.250000 Nb\n0.216445 0.291184 0.484447 O\n0.216445 0.708816 0.515553 O\n0.783555 0.291184 0.515553 O\n0.783555 0.708816 0.484447 O\n0.291184 0.484447 0.216445 O\n0.708816 0.515553 0.216445 O\n0.291184 0.515553 0.783555 O\n0.708816 0.484447 0.783555 O\n0.484447 0.216445 0.291184 O\n0.515553 0.216445 0.708816 O\n0.515553 0.783555 0.291184 O\n0.484447 0.783555 0.708816 O\n0.283555 0.208816 0.015553 O\n0.283555 0.791184 0.984447 O\n0.716445 0.208816 0.984447 O\n0.716445 0.791184 0.015553 O\n0.208816 0.015553 0.283555 O\n0.791184 0.984447 0.283555 O\n0.208816 0.984447 0.716445 O\n0.791184 0.015553 0.716445 O\n0.015553 0.283555 0.208816 O\n0.984447 0.283555 0.791184 O\n0.984447 0.716445 0.208816 O\n0.015553 0.716445 0.791184 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Nb",
"O"
],
"chemical_system": "Gd-Nb-O-Sr",
"density": 5.787924270569264,
"density_atomic": 0.06685112647251046,
"volume": 598.3444425046183,
"volume_molar": 9.008286139316345,
"formula_full": "Sr8 Gd4 Nb4 O24",
"formula_reduced": "Sr2GdNbO6",
"formula_anonymous": "ABC2D6",
"energy": -365.5592563,
"energy_per_atom": -9.138981407500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.0712563,
"band_gap": 2.8344000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000019,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.052000Z",
"spacegroup": 201
},
{
"id": "mp-1221162",
"created_at": "2022-09-04T14:45:33.583130Z",
"structure_string": "Nb19 Fe20\n1.0\n2.464727 -4.269033 0.000000\n2.464727 4.269033 0.000000\n0.000000 0.000000 26.934699\nNb Fe\n19 20\ndirect\n0.333333 0.666667 0.216904 Nb\n0.000000 0.000000 0.549167 Nb\n0.666667 0.333333 0.881397 Nb\n0.333333 0.666667 0.118603 Nb\n0.000000 0.000000 0.450833 Nb\n0.666667 0.333333 0.783096 Nb\n0.666667 0.333333 0.168454 Nb\n0.333333 0.666667 0.500025 Nb\n0.000000 0.000000 0.831673 Nb\n0.000000 0.000000 0.168327 Nb\n0.666667 0.333333 0.499975 Nb\n0.333333 0.666667 0.831546 Nb\n0.333333 0.666667 0.319637 Nb\n0.000000 0.000000 0.652728 Nb\n0.666667 0.333333 0.984154 Nb\n0.333333 0.666667 0.015846 Nb\n0.000000 0.000000 0.347272 Nb\n0.666667 0.333333 0.680363 Nb\n0.000000 0.000000 0.000000 Nb\n0.340690 0.170345 0.079012 Fe\n0.999808 0.499904 0.408624 Fe\n0.666215 0.833107 0.741337 Fe\n0.829655 0.659310 0.079012 Fe\n0.500096 0.000192 0.408624 Fe\n0.166893 0.333785 0.741337 Fe\n0.829655 0.170345 0.079012 Fe\n0.500096 0.499904 0.408624 Fe\n0.166893 0.833107 0.741337 Fe\n0.333785 0.166893 0.258663 Fe\n0.000192 0.500096 0.591376 Fe\n0.659310 0.829655 0.920988 Fe\n0.833107 0.666215 0.258663 Fe\n0.499904 0.999808 0.591376 Fe\n0.170345 0.340690 0.920988 Fe\n0.833107 0.166893 0.258663 Fe\n0.499904 0.500096 0.591376 Fe\n0.170345 0.829655 0.920988 Fe\n0.666667 0.333333 0.333795 Fe\n0.333333 0.666667 0.666205 Fe\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Nb",
"Fe"
],
"chemical_system": "Fe-Nb",
"density": 8.443468424701518,
"density_atomic": 0.06880565764599784,
"volume": 566.813854184104,
"volume_molar": 8.752391832345614,
"formula_full": "Nb19 Fe20",
"formula_reduced": "Nb19Fe20",
"formula_anonymous": "A19B20",
"energy": -365.55016857,
"energy_per_atom": -9.373081245384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.55016857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9970814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.901000Z",
"spacegroup": 164
}
]
}