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=10153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10151",
"results": [
{
"id": "mp-1199425",
"created_at": "2022-09-04T14:44:19.073332Z",
"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n-0.280067 0.000000 8.030424\n9.088445 0.000000 -1.136182\n0.000000 8.329374 0.000000\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.966985 0.714308 0.244490 H\n0.533015 0.285692 0.744490 H\n0.033015 0.285692 0.755510 H\n0.466985 0.714308 0.255510 H\n0.808234 0.561829 0.219719 H\n0.691766 0.438171 0.719719 H\n0.191766 0.438171 0.780281 H\n0.308234 0.561829 0.280281 H\n0.059659 0.792258 0.493503 H\n0.440341 0.207741 0.993503 H\n0.940341 0.207741 0.506497 H\n0.559659 0.792258 0.006497 H\n0.955203 0.717338 0.667690 H\n0.544797 0.282662 0.167690 H\n0.044797 0.282662 0.332310 H\n0.455203 0.717338 0.832310 H\n0.619480 0.367302 0.432964 H\n0.880520 0.632698 0.932964 H\n0.380520 0.632698 0.567036 H\n0.119480 0.367302 0.067036 H\n0.426474 0.335099 0.422557 H\n0.073526 0.664901 0.922557 H\n0.573526 0.664901 0.577443 H\n0.926474 0.335099 0.077443 H\n0.827213 0.067235 0.299056 H\n0.672787 0.932765 0.799056 H\n0.172787 0.932765 0.700944 H\n0.327213 0.067235 0.200944 H\n0.735297 0.987042 0.233102 C\n0.764703 0.012958 0.733102 C\n0.264703 0.012958 0.766898 C\n0.235297 0.987042 0.266898 C\n0.855313 0.630584 0.454550 C\n0.644687 0.369416 0.954550 C\n0.144687 0.369416 0.545450 C\n0.355313 0.630584 0.045450 C\n0.881956 0.633236 0.294611 N\n0.618044 0.366764 0.794611 N\n0.118044 0.366764 0.705389 N\n0.381956 0.633236 0.205389 N\n0.957097 0.730312 0.545021 N\n0.542903 0.269688 0.045021 N\n0.042903 0.269688 0.454979 N\n0.457097 0.730312 0.954979 N\n0.593704 0.938018 0.296832 O\n0.906296 0.061982 0.796832 O\n0.406296 0.061982 0.703168 O\n0.093704 0.938018 0.203168 O\n0.773472 0.944527 0.094321 O\n0.726528 0.055473 0.594321 O\n0.226528 0.055473 0.905679 O\n0.273472 0.944527 0.405679 O\n0.736345 0.540773 0.518721 O\n0.763655 0.459227 0.018721 O\n0.263655 0.459227 0.481279 O\n0.236345 0.540773 0.981279 O\n0.526658 0.288151 0.399894 O\n0.973342 0.711849 0.899894 O\n0.473342 0.711849 0.600106 O\n0.026658 0.288151 0.100106 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O",
"density": 1.6994496913733137,
"density_atomic": 0.10243512699108835,
"volume": 605.2611230266144,
"volume_molar": 5.878980128099918,
"formula_full": "Cu2 H28 C8 N8 O16",
"formula_reduced": "CuH14C4(NO2)4",
"formula_anonymous": "AB4C4D8E14",
"energy": -380.5165515,
"energy_per_atom": -6.137363733870967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.6365515,
"band_gap": 0.2589,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000375,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.632000Z",
"spacegroup": 14
},
{
"id": "mp-28757",
"created_at": "2022-09-04T14:44:19.076434Z",
"structure_string": "Nd3 Al9 Br36\n1.0\n5.443733 -9.428823 0.000000\n5.443733 9.428823 0.000000\n0.000000 0.000000 18.906113\nNd Al Br\n3 9 36\ndirect\n0.000000 0.733924 0.666667 Nd\n0.733924 0.000000 0.333333 Nd\n0.266076 0.266076 0.000000 Nd\n0.902896 0.902896 0.500000 Al\n0.340321 0.703029 0.387301 Al\n0.296971 0.637292 0.720635 Al\n0.362708 0.659679 0.053968 Al\n0.097104 0.000000 0.833333 Al\n0.000000 0.097104 0.166667 Al\n0.703029 0.340321 0.612699 Al\n0.659679 0.362708 0.946032 Al\n0.637292 0.296971 0.279365 Al\n0.291120 0.513149 0.456197 Br\n0.222030 0.708880 0.122864 Br\n0.486851 0.777970 0.789531 Br\n0.715915 0.486136 0.710217 Br\n0.513864 0.229778 0.043551 Br\n0.770222 0.284085 0.376884 Br\n0.229778 0.513864 0.956449 Br\n0.284085 0.770222 0.623116 Br\n0.486136 0.715915 0.289783 Br\n0.920078 0.512926 0.555977 Br\n0.487074 0.407151 0.889311 Br\n0.592849 0.079922 0.222644 Br\n0.407151 0.487074 0.110689 Br\n0.079922 0.592849 0.777356 Br\n0.512926 0.920078 0.444023 Br\n0.120692 0.926326 0.531004 Br\n0.073674 0.194366 0.864337 Br\n0.805634 0.879308 0.197670 Br\n0.194366 0.073674 0.135663 Br\n0.879308 0.805634 0.802330 Br\n0.926326 0.120692 0.468996 Br\n0.228504 0.027211 0.730929 Br\n0.972789 0.201293 0.064263 Br\n0.798707 0.771496 0.397596 Br\n0.201293 0.972789 0.935737 Br\n0.771496 0.798707 0.602404 Br\n0.027211 0.228504 0.269071 Br\n0.152723 0.722838 0.349810 Br\n0.277162 0.429885 0.683143 Br\n0.570115 0.847277 0.016477 Br\n0.429885 0.277162 0.316857 Br\n0.847277 0.570115 0.983523 Br\n0.722838 0.152723 0.650190 Br\n0.513149 0.291120 0.543802 Br\n0.708880 0.222030 0.877136 Br\n0.777970 0.486851 0.210469 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Br"
],
"chemical_system": "Al-Br-Nd",
"density": 3.0391225104907975,
"density_atomic": 0.024731741193588775,
"volume": 1940.8257439004362,
"volume_molar": 24.349845459166957,
"formula_full": "Nd3 Al9 Br36",
"formula_reduced": "Nd(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy": -190.5068128,
"energy_per_atom": -3.9688919333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.2828128,
"band_gap": 3.3848000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.274000Z",
"spacegroup": 152
},
{
"id": "mp-1399454",
"created_at": "2022-09-04T14:44:19.105391Z",
"structure_string": "Li2 Mn4 O8\n1.0\n-2.989515 2.997273 3.801515\n2.989515 -2.997273 3.801515\n2.989515 2.997273 -3.801515\nLi Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.258201 0.772672 0.514471 O\n0.241799 0.256270 0.014471 O\n0.750000 0.712355 0.462355 O\n0.250000 0.712355 0.962355 O\n0.741799 0.227328 0.485529 O\n0.758201 0.743730 0.985529 O\n0.250000 0.287645 0.537645 O\n0.750000 0.287645 0.037645 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.407264001095014,
"density_atomic": 0.1027505836675821,
"volume": 136.25226738655513,
"volume_molar": 5.860930950507088,
"formula_full": "Li2 Mn4 O8",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -104.85544991,
"energy_per_atom": -7.489674993571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.68744991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9869722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.018000Z",
"spacegroup": 72
},
{
"id": "mp-1026716",
"created_at": "2022-09-04T14:44:19.127652Z",
"structure_string": "Ba1 Mg14 Si1\n1.0\n6.640930 0.113177 0.000000\n-3.222451 5.581448 0.000000\n0.000000 0.000000 10.421114\nBa Mg Si\n1 14 1\ndirect\n0.143179 0.821589 0.125000 Ba\n0.158487 0.329243 0.625000 Mg\n0.167458 0.833728 0.625000 Mg\n0.633344 0.327969 0.125000 Mg\n0.667112 0.326424 0.625000 Mg\n0.633344 0.805374 0.125000 Mg\n0.667112 0.840686 0.625000 Mg\n0.339923 0.179418 0.386247 Mg\n0.339923 0.179418 0.863753 Mg\n0.339923 0.660506 0.386247 Mg\n0.339923 0.660506 0.863753 Mg\n0.851161 0.175581 0.352918 Mg\n0.851161 0.175581 0.897082 Mg\n0.824253 0.662127 0.393810 Mg\n0.824253 0.662127 0.856190 Mg\n0.219444 0.359721 0.125000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Si"
],
"chemical_system": "Ba-Mg-Si",
"density": 2.152706278496839,
"density_atomic": 0.04101830766466713,
"volume": 390.06972522618923,
"volume_molar": 14.681592447041465,
"formula_full": "Ba1 Mg14 Si1",
"formula_reduced": "BaMg14Si",
"formula_anonymous": "ABC14",
"energy": -28.79844412,
"energy_per_atom": -1.7999027575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.86944412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.132000Z",
"spacegroup": 38
},
{
"id": "mp-1185252",
"created_at": "2022-09-04T14:44:19.144932Z",
"structure_string": "La1 Pu3\n1.0\n-2.454123 2.454123 4.929885\n2.454123 -2.454123 4.929885\n2.454123 2.454123 -4.929885\nLa Pu\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 Pu\n0.250000 0.750000 0.500000 Pu\n0.750000 0.250000 0.500000 Pu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Pu"
],
"chemical_system": "La-Pu",
"density": 12.17673022991101,
"density_atomic": 0.03367988191251688,
"volume": 118.76526201576227,
"volume_molar": 17.880528131430044,
"formula_full": "La1 Pu3",
"formula_reduced": "LaPu3",
"formula_anonymous": "AB3",
"energy": -46.80519754,
"energy_per_atom": -11.701299385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.80519754,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.8685627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.941000Z",
"spacegroup": 139
},
{
"id": "mp-570074",
"created_at": "2022-09-04T14:44:19.148695Z",
"structure_string": "Sc6 Ir2 C8\n1.0\n6.143776 2.812994 0.000000\n-6.143776 2.812994 0.000000\n0.000000 1.443898 5.436838\nSc Ir C\n6 2 8\ndirect\n0.761244 0.761244 0.763193 Sc\n0.308593 0.691407 0.500000 Sc\n0.189565 0.810435 0.000000 Sc\n0.691407 0.308593 0.500000 Sc\n0.238756 0.238756 0.236807 Sc\n0.810435 0.189565 0.000000 Sc\n0.729206 0.729206 0.271823 Ir\n0.270794 0.270794 0.728177 Ir\n0.290140 0.547733 0.918444 C\n0.547733 0.290140 0.918444 C\n0.452267 0.709860 0.081556 C\n0.709860 0.452267 0.081556 C\n0.208769 0.953423 0.581512 C\n0.791231 0.046577 0.418488 C\n0.953423 0.208769 0.581512 C\n0.046577 0.791231 0.418488 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Ir",
"C"
],
"chemical_system": "C-Ir-Sc",
"density": 6.629449555469764,
"density_atomic": 0.08514113109127781,
"volume": 187.92327274636244,
"volume_molar": 7.073127503490414,
"formula_full": "Sc6 Ir2 C8",
"formula_reduced": "Sc3IrC4",
"formula_anonymous": "AB3C4",
"energy": -137.52046127,
"energy_per_atom": -8.595028829375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.52046127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.968000Z",
"spacegroup": 12
},
{
"id": "mp-1225138",
"created_at": "2022-09-04T14:44:19.156000Z",
"structure_string": "Er1 Ga6 Fe6\n1.0\n0.000000 0.000000 5.203353\n-4.255658 4.255658 2.601677\n-4.354937 -4.354937 -2.601677\nEr Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.650085 0.334057 0.634227 Ga\n0.349915 0.665943 0.365773 Ga\n0.015858 0.334057 0.365773 Ga\n0.984142 0.665943 0.634227 Ga\n0.709680 0.798028 0.217389 Fe\n0.290320 0.201972 0.782611 Fe\n0.492291 0.798028 0.782611 Fe\n0.507709 0.201972 0.217389 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Er",
"Ga",
"Fe"
],
"chemical_system": "Er-Fe-Ga",
"density": 7.926652014663016,
"density_atomic": 0.0674033482960017,
"volume": 192.86875694825306,
"volume_molar": 8.934483096527753,
"formula_full": "Er1 Ga6 Fe6",
"formula_reduced": "Er(GaFe)6",
"formula_anonymous": "AB6C6",
"energy": -75.77646254,
"energy_per_atom": -5.828958656923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.77646254,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2413726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.876000Z",
"spacegroup": 69
},
{
"id": "mp-1173213",
"created_at": "2022-09-04T14:44:19.248627Z",
"structure_string": "Sr8 Nb4 O18\n1.0\n5.876556 0.000000 0.000000\n2.878047 5.130022 0.000000\n0.172167 0.017492 14.676827\nSr Nb O\n8 4 18\ndirect\n0.736081 0.630654 0.919191 Sr\n0.395282 0.349433 0.805675 Sr\n0.303577 0.375273 0.560573 Sr\n0.043733 0.009988 0.762885 Sr\n0.028043 0.982156 0.251315 Sr\n0.981976 0.034553 0.525312 Sr\n0.668660 0.674460 0.394279 Sr\n0.384596 0.307090 0.071158 Sr\n0.054453 0.976840 0.997401 Nb\n0.707628 0.637025 0.668111 Nb\n0.365552 0.311358 0.329656 Nb\n0.704118 0.649539 0.162088 Nb\n0.738925 0.175259 0.928050 O\n0.260535 0.096344 0.937832 O\n0.484831 0.738322 0.783408 O\n0.393076 0.947405 0.616484 O\n0.974345 0.438297 0.771609 O\n0.158287 0.658863 0.934447 O\n0.972877 0.751997 0.648608 O\n0.837367 0.494210 0.537342 O\n0.200497 0.152997 0.395447 O\n0.014726 0.533899 0.249843 O\n0.697117 0.096959 0.389077 O\n0.654922 0.322362 0.664468 O\n0.262757 0.610919 0.406184 O\n0.573177 0.444399 0.239754 O\n0.839435 0.859949 0.093125 O\n0.391562 0.756601 0.084183 O\n0.482238 0.981792 0.234384 O\n0.921296 0.323123 0.087978 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 5.106192848782461,
"density_atomic": 0.0678026975843708,
"volume": 442.4602717711825,
"volume_molar": 8.881860124379719,
"formula_full": "Sr8 Nb4 O18",
"formula_reduced": "Sr4Nb2O9",
"formula_anonymous": "A2B4C9",
"energy": -239.32385601,
"energy_per_atom": -7.977461867,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.95785601,
"band_gap": 1.5023000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.300000Z",
"spacegroup": 1
},
{
"id": "mp-555443",
"created_at": "2022-09-04T14:44:19.082530Z",
"structure_string": "P20 N20 F40\n1.0\n15.561261 0.000000 0.000000\n0.000000 5.096917 0.000000\n0.000000 2.344042 16.095089\nP N F\n20 20 40\ndirect\n0.337168 0.184988 0.008721 P\n0.662832 0.815012 0.991279 P\n0.653361 0.991578 0.472240 P\n0.837168 0.815012 0.491279 P\n0.608556 0.666894 0.630020 P\n0.846639 0.991578 0.972240 P\n0.391444 0.333106 0.369980 P\n0.590829 0.692403 0.157888 P\n0.257099 0.589190 0.778261 P\n0.153361 0.008422 0.027760 P\n0.742901 0.410810 0.221739 P\n0.162832 0.184988 0.508721 P\n0.409171 0.307597 0.842112 P\n0.891444 0.666894 0.130020 P\n0.108556 0.333106 0.869980 P\n0.242901 0.589190 0.278261 P\n0.909171 0.692403 0.657888 P\n0.757099 0.410810 0.721739 P\n0.090829 0.307597 0.342112 P\n0.346639 0.008422 0.527760 P\n0.695646 0.518191 0.648819 N\n0.129892 0.139411 0.421200 N\n0.249397 0.071013 0.041265 N\n0.146085 0.510332 0.282766 N\n0.749397 0.928987 0.458735 N\n0.629892 0.860589 0.078800 N\n0.804354 0.518191 0.148819 N\n0.400050 0.129892 0.450500 N\n0.900050 0.870108 0.049500 N\n0.304354 0.481809 0.351181 N\n0.750603 0.928987 0.958735 N\n0.195646 0.481809 0.851181 N\n0.870108 0.860589 0.578800 N\n0.599950 0.870108 0.549500 N\n0.353915 0.510332 0.782766 N\n0.370108 0.139411 0.921200 N\n0.646085 0.489668 0.217234 N\n0.099950 0.129892 0.950500 N\n0.853915 0.489668 0.717234 N\n0.250603 0.071013 0.541265 N\n0.657088 0.513600 0.981292 F\n0.033883 0.537973 0.869294 F\n0.142446 0.700333 0.036740 F\n0.857554 0.299667 0.963260 F\n0.008141 0.458560 0.363711 F\n0.549657 0.891338 0.210373 F\n0.094553 0.072379 0.574980 F\n0.508141 0.541440 0.136289 F\n0.357554 0.700333 0.536740 F\n0.342912 0.486400 0.018708 F\n0.405447 0.072379 0.074980 F\n0.603584 0.941361 0.392820 F\n0.049657 0.108662 0.289627 F\n0.950343 0.891338 0.710373 F\n0.420033 0.194707 0.294683 F\n0.905447 0.927621 0.425020 F\n0.491859 0.458560 0.863711 F\n0.720177 0.462954 0.807374 F\n0.579967 0.805293 0.705317 F\n0.220177 0.537046 0.692626 F\n0.966117 0.462027 0.130706 F\n0.450343 0.108662 0.789627 F\n0.779823 0.462954 0.307374 F\n0.642446 0.299667 0.463260 F\n0.396416 0.058639 0.607180 F\n0.896416 0.941361 0.892820 F\n0.533883 0.462027 0.630706 F\n0.079967 0.194707 0.794683 F\n0.466117 0.537973 0.369294 F\n0.246831 0.899510 0.264389 F\n0.753169 0.100490 0.735611 F\n0.594553 0.927621 0.925020 F\n0.991859 0.541440 0.636289 F\n0.279823 0.537046 0.192626 F\n0.253169 0.899510 0.764389 F\n0.157088 0.486400 0.518708 F\n0.920033 0.805293 0.205317 F\n0.842912 0.513600 0.481292 F\n0.746831 0.100490 0.235611 F\n0.103584 0.058639 0.107180 F\n",
"nsites": 80,
"nelements": 3,
"elements": [
"P",
"N",
"F"
],
"chemical_system": "F-N-P",
"density": 2.1587010165601423,
"density_atomic": 0.06266777220144205,
"volume": 1276.5732239985246,
"volume_molar": 9.609629556707658,
"formula_full": "P20 N20 F40",
"formula_reduced": "PNF2",
"formula_anonymous": "ABC2",
"energy": -515.71093239,
"energy_per_atom": -6.446386654875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.01093239,
"band_gap": 5.4714,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3004368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.094000Z",
"spacegroup": 14
},
{
"id": "mp-1097498",
"created_at": "2022-09-04T14:44:19.086722Z",
"structure_string": "Mg2 Cd1 Sn1\n1.0\n-5.594506 5.934926 8.393771\n5.594506 -5.934926 8.393771\n5.594506 5.934926 -8.393771\nMg Cd Sn\n2 1 1\ndirect\n0.000000 0.252302 0.252302 Mg\n0.000000 0.747698 0.747698 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Sn"
],
"chemical_system": "Cd-Mg-Sn",
"density": 0.4166731685643693,
"density_atomic": 0.0035881106818722087,
"volume": 1114.7928128886133,
"volume_molar": 167.8359809362893,
"formula_full": "Mg2 Cd1 Sn1",
"formula_reduced": "Mg2CdSn",
"formula_anonymous": "ABC2",
"energy": -3.82948628,
"energy_per_atom": -0.95737157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.82948628,
"band_gap": 0.4556,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.783000Z",
"spacegroup": 71
},
{
"id": "mp-558133",
"created_at": "2022-09-04T14:44:19.093261Z",
"structure_string": "Rb4 Mn2 F12\n1.0\n3.034645 -5.256159 0.000000\n3.034645 5.256159 0.000000\n0.000000 0.000000 9.892174\nRb Mn F\n4 2 12\ndirect\n0.666667 0.333333 0.372590 Rb\n0.333333 0.666667 0.872590 Rb\n0.000000 0.000000 0.598979 Rb\n0.000000 0.000000 0.098979 Rb\n0.333333 0.666667 0.256516 Mn\n0.666667 0.333333 0.756516 Mn\n0.523971 0.476029 0.646939 F\n0.047943 0.523971 0.146939 F\n0.476029 0.952057 0.146939 F\n0.523971 0.047943 0.646939 F\n0.952057 0.476029 0.646939 F\n0.476029 0.523971 0.146939 F\n0.186664 0.813336 0.360365 F\n0.373327 0.186664 0.860365 F\n0.813336 0.626673 0.860365 F\n0.186664 0.373327 0.360365 F\n0.626673 0.813336 0.360365 F\n0.813336 0.186664 0.860365 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.5767304276391743,
"density_atomic": 0.05703932464459579,
"volume": 315.5717588199989,
"volume_molar": 10.557875286082249,
"formula_full": "Rb4 Mn2 F12",
"formula_reduced": "Rb2MnF6",
"formula_anonymous": "AB2C6",
"energy": -97.34576426,
"energy_per_atom": -5.408098014444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.46576426,
"band_gap": 3.2313,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.823000Z",
"spacegroup": 186
},
{
"id": "mp-1147626",
"created_at": "2022-09-04T14:44:19.100561Z",
"structure_string": "K12 Zn2 Se8\n1.0\n5.150548 -8.921011 0.000000\n5.150548 8.921011 0.000000\n0.000000 0.000000 7.981021\nK Zn Se\n12 2 8\ndirect\n0.852941 0.705883 0.546764 K\n0.294117 0.147059 0.546764 K\n0.852941 0.147059 0.546764 K\n0.147059 0.294117 0.046764 K\n0.705883 0.852941 0.046764 K\n0.147059 0.852941 0.046764 K\n0.473062 0.946125 0.365507 K\n0.053875 0.526938 0.365507 K\n0.473062 0.526938 0.365507 K\n0.526938 0.053875 0.865507 K\n0.946125 0.473062 0.865507 K\n0.526938 0.473062 0.865507 K\n0.666667 0.333333 0.250273 Zn\n0.333333 0.666667 0.750273 Zn\n0.666667 0.333333 0.570818 Se\n0.333333 0.666667 0.070818 Se\n0.803282 0.606565 0.150596 Se\n0.393435 0.196718 0.150596 Se\n0.803282 0.196718 0.150596 Se\n0.196718 0.393435 0.650596 Se\n0.606565 0.803282 0.650596 Se\n0.196718 0.803282 0.650596 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
"K",
"Zn",
"Se"
],
"chemical_system": "K-Se-Zn",
"density": 2.788625392735396,
"density_atomic": 0.02999623296314383,
"volume": 733.4254280206202,
"volume_molar": 20.07632347501556,
"formula_full": "K12 Zn2 Se8",
"formula_reduced": "K6ZnSe4",
"formula_anonymous": "AB4C6",
"energy": -71.33525700999999,
"energy_per_atom": -3.242511682272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.55925701,
"band_gap": 1.6945,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.087000Z",
"spacegroup": 186
}
]
}