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=11505",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=11503",
"results": [
{
"id": "mp-721279",
"created_at": "2022-09-04T14:47:39.769446Z",
"structure_string": "H24 S8 N8 O24\n1.0\n8.136466 0.000000 0.000000\n0.000000 8.181311 0.000000\n0.000000 0.000000 9.381002\nH S N O\n24 8 8 24\ndirect\n0.645350 0.407390 0.429824 H\n0.854650 0.907390 0.570176 H\n0.145350 0.592610 0.070176 H\n0.354650 0.092610 0.929824 H\n0.354650 0.592610 0.570176 H\n0.145350 0.092610 0.429824 H\n0.854650 0.407390 0.929824 H\n0.645350 0.907390 0.070176 H\n0.749932 0.571173 0.367110 H\n0.750068 0.071173 0.632890 H\n0.249932 0.428827 0.132890 H\n0.250068 0.928827 0.867110 H\n0.250068 0.428827 0.632890 H\n0.249932 0.928827 0.367110 H\n0.750068 0.571173 0.867110 H\n0.749932 0.071173 0.132890 H\n0.805703 0.485851 0.524094 H\n0.694297 0.985851 0.475906 H\n0.305703 0.514149 0.975906 H\n0.194297 0.014149 0.024094 H\n0.194297 0.514149 0.475906 H\n0.305703 0.014149 0.524094 H\n0.694297 0.485851 0.024094 H\n0.805703 0.985851 0.975906 H\n0.907394 0.332156 0.329340 S\n0.592606 0.832156 0.670660 S\n0.407394 0.667844 0.170660 S\n0.092606 0.167844 0.829340 S\n0.092606 0.667844 0.670660 S\n0.407394 0.167844 0.329340 S\n0.592606 0.332156 0.829340 S\n0.907394 0.832156 0.170660 S\n0.760445 0.461808 0.422395 N\n0.739555 0.961808 0.577605 N\n0.260445 0.538192 0.077605 N\n0.239555 0.038192 0.922395 N\n0.239555 0.538192 0.577605 N\n0.260445 0.038192 0.422395 N\n0.739555 0.461808 0.922395 N\n0.760445 0.961808 0.077605 N\n0.048226 0.441244 0.322504 O\n0.451774 0.941244 0.677496 O\n0.548226 0.558756 0.177496 O\n0.951774 0.058756 0.822504 O\n0.951774 0.558756 0.677496 O\n0.548226 0.058756 0.322504 O\n0.451774 0.441244 0.822504 O\n0.048226 0.941244 0.177496 O\n0.924885 0.194273 0.425533 O\n0.575115 0.694273 0.574467 O\n0.424885 0.805727 0.074467 O\n0.075115 0.305727 0.925533 O\n0.075115 0.805727 0.574467 O\n0.424885 0.305727 0.425533 O\n0.575115 0.194273 0.925533 O\n0.924885 0.694273 0.074467 O\n0.825706 0.298500 0.195301 O\n0.674294 0.798500 0.804699 O\n0.325706 0.701500 0.304699 O\n0.174294 0.201500 0.695301 O\n0.174294 0.701500 0.804699 O\n0.325706 0.201500 0.195301 O\n0.674294 0.298500 0.695301 O\n0.825706 0.798500 0.304699 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S",
"density": 2.065486118926949,
"density_atomic": 0.10248776666752675,
"volume": 624.4647735140705,
"volume_molar": 5.875960571505082,
"formula_full": "H24 S8 N8 O24",
"formula_reduced": "H3SNO3",
"formula_anonymous": "ABC3D3",
"energy": -375.35762568,
"energy_per_atom": -5.86496290125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.98162568,
"band_gap": 5.4035,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.174000Z",
"spacegroup": 61
},
{
"id": "mp-1200471",
"created_at": "2022-09-04T14:47:39.893528Z",
"structure_string": "Cs1 V3 B2 P4 H8 O22\n1.0\n9.371820 4.839324 0.000000\n-9.371820 4.839324 0.000000\n0.000000 1.801837 4.804155\nCs V B P H O\n1 3 2 4 8 22\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.834266 0.165734 0.000000 B\n0.165734 0.834266 0.000000 B\n0.145270 0.424638 0.977965 P\n0.424638 0.145270 0.977965 P\n0.854730 0.575362 0.022035 P\n0.575362 0.854730 0.022035 P\n0.723078 0.219822 0.758068 H\n0.219822 0.723078 0.758068 H\n0.276922 0.780178 0.241932 H\n0.780178 0.276922 0.241932 H\n0.315555 0.397549 0.532158 H\n0.397549 0.315555 0.532158 H\n0.684445 0.602451 0.467842 H\n0.602451 0.684445 0.467842 H\n0.838051 0.261976 0.749350 O\n0.261976 0.838051 0.749350 O\n0.161949 0.738024 0.250650 O\n0.738024 0.161949 0.250650 O\n0.005527 0.241454 0.993642 O\n0.241454 0.005527 0.993642 O\n0.994473 0.758546 0.006358 O\n0.758546 0.994473 0.006358 O\n0.877955 0.556913 0.731291 O\n0.556913 0.877955 0.731291 O\n0.122045 0.443087 0.268709 O\n0.443087 0.122045 0.268709 O\n0.140438 0.541040 0.762709 O\n0.541040 0.140438 0.762709 O\n0.859562 0.458960 0.237291 O\n0.458960 0.859562 0.237291 O\n0.308527 0.453691 0.874752 O\n0.453691 0.308527 0.874752 O\n0.691473 0.546309 0.125248 O\n0.546309 0.691473 0.125248 O\n0.346399 0.346399 0.418230 O\n0.653601 0.653601 0.581770 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Cs",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Cs-H-O-P-V",
"density": 3.015318187133417,
"density_atomic": 0.0917918972235392,
"volume": 435.76831081929487,
"volume_molar": 6.5606452662530605,
"formula_full": "Cs1 V3 B2 P4 H8 O22",
"formula_reduced": "CsV3B2P4(H4O11)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -292.01057967,
"energy_per_atom": -7.300264491750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.79657967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9998831,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.499000Z",
"spacegroup": 12
},
{
"id": "mp-1176042",
"created_at": "2022-09-04T14:47:39.916743Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.192663 0.000000 0.000000\n-0.644558 6.409031 0.000000\n-0.649020 -1.141744 8.518737\nLi Mn Co O\n9 2 5 16\ndirect\n0.746592 0.549989 0.929751 Li\n0.254148 0.941738 0.564158 Li\n0.760814 0.324448 0.191725 Li\n0.247815 0.435424 0.058517 Li\n0.754300 0.812198 0.685444 Li\n0.245548 0.191330 0.322437 Li\n0.248158 0.669217 0.799975 Li\n0.746447 0.074369 0.448982 Li\n0.500716 0.372251 0.626490 Li\n0.999663 0.001392 0.997593 Mn\n0.500312 0.872316 0.127988 Mn\n0.000115 0.750583 0.251328 Co\n0.499803 0.130242 0.869147 Co\n0.999498 0.501052 0.499120 Co\n0.002817 0.252103 0.746370 Co\n0.499868 0.624379 0.377905 Co\n0.103787 0.730057 0.037063 O\n0.623498 0.096845 0.673560 O\n0.110745 0.485973 0.290714 O\n0.613989 0.604919 0.168063 O\n0.107950 0.980270 0.788844 O\n0.651988 0.374384 0.414600 O\n0.645348 0.867461 0.921296 O\n0.099960 0.235405 0.535574 O\n0.375632 0.387148 0.844715 O\n0.889496 0.767093 0.458661 O\n0.353729 0.130209 0.077733 O\n0.889758 0.268651 0.966255 O\n0.344993 0.635945 0.572087 O\n0.895913 0.020880 0.210481 O\n0.900451 0.517274 0.705305 O\n0.386149 0.894455 0.338117 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.234777081057615,
"density_atomic": 0.1128735690322906,
"volume": 283.50304038712125,
"volume_molar": 5.335297547185029,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97084354,
"energy_per_atom": -6.499088860625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45284354,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999962,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.417000Z",
"spacegroup": 1
},
{
"id": "mp-14797",
"created_at": "2022-09-04T14:47:39.963766Z",
"structure_string": "Rb2 Pt4 Se6\n1.0\n7.227000 -3.777777 0.000000\n7.227000 3.777777 0.000000\n5.252239 0.000000 6.238197\nRb Pt Se\n2 4 6\ndirect\n0.800452 0.800452 0.800452 Rb\n0.199548 0.199548 0.199548 Rb\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.769630 0.769630 0.282886 Se\n0.282886 0.769630 0.769630 Se\n0.769630 0.282886 0.769630 Se\n0.717114 0.230370 0.230370 Se\n0.230370 0.230370 0.717114 Se\n0.230370 0.717114 0.230370 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Pt",
"Se"
],
"chemical_system": "Pt-Rb-Se",
"density": 6.9468854600062535,
"density_atomic": 0.03522879528977097,
"volume": 340.63043885818934,
"volume_molar": 17.094370416204917,
"formula_full": "Rb2 Pt4 Se6",
"formula_reduced": "RbPt2Se3",
"formula_anonymous": "AB2C3",
"energy": -57.834799880000006,
"energy_per_atom": -4.819566656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.00279988,
"band_gap": 1.0060000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.577000Z",
"spacegroup": 166
},
{
"id": "mp-755820",
"created_at": "2022-09-04T14:47:39.984814Z",
"structure_string": "Nd4 O8\n1.0\n5.853771 0.000000 0.000000\n0.000000 5.826146 0.000000\n0.000000 0.938056 5.831769\nNd O\n4 8\ndirect\n0.526588 0.286790 0.288242 Nd\n0.973412 0.786790 0.288242 Nd\n0.026588 0.213210 0.711758 Nd\n0.473412 0.713210 0.711758 Nd\n0.837532 0.160672 0.071395 O\n0.662468 0.660672 0.071395 O\n0.253295 0.009820 0.469440 O\n0.246705 0.509820 0.469440 O\n0.753295 0.490180 0.530560 O\n0.746705 0.990180 0.530560 O\n0.337532 0.339328 0.928605 O\n0.162468 0.839328 0.928605 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"O"
],
"chemical_system": "Nd-O",
"density": 5.885700230737752,
"density_atomic": 0.060334239187945296,
"volume": 198.8920414264142,
"volume_molar": 9.98129891261348,
"formula_full": "Nd4 O8",
"formula_reduced": "NdO2",
"formula_anonymous": "AB2",
"energy": -94.43214097,
"energy_per_atom": -7.869345080833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.93614097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9698977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.847000Z",
"spacegroup": 14
},
{
"id": "mp-849632",
"created_at": "2022-09-04T14:47:39.788892Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n-5.271403 0.000000 0.000000\n-0.065586 -9.073574 0.000000\n2.419191 4.491192 10.161176\nLi Fe B O\n5 8 8 24\ndirect\n0.647132 0.305561 0.586617 Li\n0.390423 0.045820 0.092280 Li\n0.082568 0.411741 0.839085 Li\n0.312098 0.678149 0.332251 Li\n0.581362 0.905598 0.840455 Li\n0.604054 0.592623 0.874871 Fe\n0.898677 0.891910 0.124902 Fe\n0.159651 0.482932 0.620148 Fe\n0.340763 0.035535 0.370881 Fe\n0.652819 0.973754 0.618947 Fe\n0.841982 0.508542 0.365639 Fe\n0.093991 0.092315 0.868373 Fe\n0.398535 0.399859 0.115135 Fe\n0.360694 0.364381 0.374846 B\n0.109012 0.768589 0.878457 B\n0.843669 0.842624 0.368978 B\n0.595959 0.261797 0.864629 B\n0.143938 0.146267 0.624020 B\n0.396575 0.740979 0.125638 B\n0.656004 0.641299 0.621597 B\n0.903883 0.220815 0.124777 B\n0.870522 0.790712 0.917780 O\n0.552955 0.533755 0.662322 O\n0.766820 0.084161 0.115639 O\n0.498243 0.241632 0.387985 O\n0.122691 0.388381 0.409385 O\n0.198456 0.616769 0.835159 O\n0.740726 0.384572 0.863323 O\n0.948609 0.945275 0.323512 O\n0.281686 0.890274 0.156472 O\n0.385613 0.118568 0.587322 O\n0.028199 0.284955 0.635810 O\n0.621824 0.730068 0.079106 O\n0.358683 0.285294 0.903351 O\n0.612543 0.876615 0.416737 O\n0.685974 0.105380 0.824124 O\n0.023901 0.030953 0.652176 O\n0.290208 0.618538 0.142597 O\n0.793461 0.366433 0.169530 O\n0.860023 0.599122 0.560000 O\n0.558679 0.789969 0.646620 O\n0.964962 0.707365 0.365422 O\n0.254991 0.901165 0.888372 O\n0.457911 0.475873 0.333889 O\n0.137986 0.206952 0.084884 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.252441217267012,
"density_atomic": 0.09258996823796607,
"volume": 486.0137751029918,
"volume_molar": 6.504096366598223,
"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
"formula_anonymous": "A5B8C8D24",
"energy": -352.64350645,
"energy_per_atom": -7.836522365555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.10750645,
"band_gap": 1.5931000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0059911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.195000Z",
"spacegroup": 1
},
{
"id": "mp-1180644",
"created_at": "2022-09-04T14:47:39.868019Z",
"structure_string": "Li4 Sn2 O12\n1.0\n5.739224 0.000000 0.000000\n0.000000 3.712031 0.000000\n0.000000 3.067156 9.980087\nLi Sn O\n4 2 12\ndirect\n0.497756 0.487892 0.149057 Li\n0.002244 0.487892 0.649057 Li\n0.502244 0.512108 0.850943 Li\n0.997756 0.512108 0.350943 Li\n0.500000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.599677 0.460675 0.336751 O\n0.900323 0.460675 0.836751 O\n0.400323 0.539325 0.663249 O\n0.099677 0.539325 0.163249 O\n0.800771 0.726369 0.466520 O\n0.699229 0.726369 0.966520 O\n0.199229 0.273631 0.533480 O\n0.300771 0.273631 0.033480 O\n0.296965 0.785298 0.369722 O\n0.203035 0.785298 0.869722 O\n0.703035 0.214702 0.630278 O\n0.796965 0.214702 0.130278 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn",
"density": 3.57054231096085,
"density_atomic": 0.08465905336498004,
"volume": 212.61754395479525,
"volume_molar": 7.113404320784801,
"formula_full": "Li4 Sn2 O12",
"formula_reduced": "Li2SnO6",
"formula_anonymous": "AB2C6",
"energy": -92.71721026,
"energy_per_atom": -5.150956125555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.47321026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000852,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.233000Z",
"spacegroup": 14
},
{
"id": "mp-6208",
"created_at": "2022-09-04T14:47:39.887028Z",
"structure_string": "Ca4 Be2 Si4 O14\n1.0\n7.485009 0.000000 0.000000\n0.000000 7.485009 0.000000\n0.000000 0.000000 5.043979\nCa Be Si O\n4 2 4 14\ndirect\n0.835567 0.664433 0.514552 Ca\n0.335567 0.835567 0.485448 Ca\n0.664433 0.164433 0.485448 Ca\n0.164433 0.335567 0.514552 Ca\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.000000 Be\n0.647319 0.852681 0.961393 Si\n0.147319 0.647319 0.038607 Si\n0.852681 0.352681 0.038607 Si\n0.352681 0.147319 0.961393 Si\n0.164471 0.086774 0.819804 O\n0.835529 0.913226 0.819804 O\n0.913226 0.164471 0.180196 O\n0.086774 0.835529 0.180196 O\n0.664471 0.413226 0.180196 O\n0.586774 0.664471 0.819804 O\n0.413226 0.335529 0.819804 O\n0.335529 0.586774 0.180196 O\n0.500000 0.000000 0.833323 O\n0.000000 0.500000 0.166677 O\n0.359854 0.140146 0.281941 O\n0.859854 0.359854 0.718059 O\n0.140146 0.640146 0.718059 O\n0.640146 0.859854 0.281941 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Ca-O-Si",
"density": 3.024266074109632,
"density_atomic": 0.08492847350357366,
"volume": 282.59073794597424,
"volume_molar": 7.0908383390955425,
"formula_full": "Ca4 Be2 Si4 O14",
"formula_reduced": "Ca2BeSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -187.83805211,
"energy_per_atom": -7.826585504583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.22005211,
"band_gap": 4.9868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.972000Z",
"spacegroup": 113
},
{
"id": "mp-532329",
"created_at": "2022-09-04T14:47:39.978103Z",
"structure_string": "Fe12 Cu8 S40\n1.0\n5.552284 0.000000 0.000000\n0.007416 5.565151 0.000000\n0.062869 0.093690 27.848154\nFe Cu S\n12 8 40\ndirect\n0.998563 0.990800 0.198994 Fe\n0.997792 0.009235 0.399991 Fe\n0.500038 0.999343 0.700948 Fe\n0.002492 0.994674 0.799330 Fe\n0.002585 0.494834 0.100167 Fe\n0.503911 0.497665 0.001629 Fe\n0.997624 0.507711 0.499194 Fe\n0.002754 0.494091 0.700716 Fe\n0.495318 0.993635 0.099957 Fe\n0.498388 0.999956 0.299471 Fe\n0.500221 0.001894 0.498746 Fe\n0.506383 0.004456 0.901137 Fe\n0.001614 0.007145 0.001810 Cu\n0.497781 0.494675 0.198343 Cu\n0.500357 0.500585 0.599822 Cu\n0.998535 0.499994 0.299405 Cu\n0.499602 0.503340 0.400626 Cu\n0.498169 0.501814 0.799820 Cu\n0.997844 0.506992 0.899979 Cu\n0.000264 0.000188 0.599842 Cu\n0.120366 0.118250 0.080888 S\n0.382674 0.090257 0.175864 S\n0.117993 0.093162 0.274927 S\n0.124789 0.120434 0.681065 S\n0.375604 0.097102 0.375317 S\n0.113477 0.117964 0.476423 S\n0.400562 0.101345 0.575172 S\n0.385143 0.092938 0.776566 S\n0.405228 0.118566 0.976771 S\n0.119963 0.094637 0.876021 S\n0.614346 0.380870 0.077956 S\n0.905464 0.378947 0.175970 S\n0.895397 0.380550 0.379451 S\n0.598501 0.378487 0.279589 S\n0.902391 0.400146 0.575151 S\n0.616456 0.383958 0.480478 S\n0.910451 0.382217 0.776969 S\n0.624478 0.377925 0.681872 S\n0.601073 0.378144 0.880208 S\n0.878629 0.405125 0.980354 S\n0.377704 0.616412 0.119530 S\n0.398190 0.621141 0.319392 S\n0.115729 0.593329 0.024625 S\n0.375785 0.623377 0.517950 S\n0.099680 0.618976 0.219462 S\n0.383613 0.617573 0.719150 S\n0.089687 0.620449 0.422781 S\n0.097938 0.600502 0.624524 S\n0.408169 0.617545 0.924990 S\n0.104549 0.622824 0.820471 S\n0.882131 0.881115 0.122713 S\n0.594528 0.878174 0.024884 S\n0.620953 0.902417 0.223672 S\n0.878879 0.906834 0.324035 S\n0.875434 0.880936 0.518595 S\n0.886945 0.883510 0.723251 S\n0.599639 0.899836 0.624493 S\n0.614168 0.909972 0.423045 S\n0.880671 0.905535 0.921382 S\n0.622385 0.905490 0.824116 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.749356091702787,
"density_atomic": 0.06972784025767657,
"volume": 860.4884330028334,
"volume_molar": 8.636637443158154,
"formula_full": "Fe12 Cu8 S40",
"formula_reduced": "Fe3(CuS5)2",
"formula_anonymous": "A2B3C10",
"energy": -338.16023525,
"energy_per_atom": -5.636003920833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.04023525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0125052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.261000Z",
"spacegroup": 1
},
{
"id": "mp-766512",
"created_at": "2022-09-04T14:47:39.987291Z",
"structure_string": "Li5 Fe6 B6 O18\n1.0\n3.117803 8.196812 0.000000\n-3.117803 8.196812 0.000000\n0.000000 4.093144 7.160513\nLi Fe B O\n5 6 6 18\ndirect\n0.241576 0.241576 0.301177 Li\n0.400119 0.400119 0.716238 Li\n0.900677 0.900677 0.714242 Li\n0.607782 0.607782 0.981051 Li\n0.108770 0.108770 0.985144 Li\n0.169289 0.682025 0.014544 Fe\n0.682025 0.169289 0.014544 Fe\n0.997994 0.511317 0.623495 Fe\n0.511317 0.997994 0.623495 Fe\n0.814656 0.325818 0.360358 Fe\n0.325818 0.814656 0.360358 Fe\n0.083431 0.083431 0.667801 B\n0.580149 0.580149 0.674411 B\n0.416383 0.416383 0.336379 B\n0.921368 0.921368 0.331116 B\n0.002753 0.494778 0.996943 B\n0.494778 0.002753 0.996943 B\n0.437305 0.972484 0.186693 O\n0.972484 0.437305 0.186693 O\n0.041707 0.041707 0.557516 O\n0.540333 0.540333 0.559771 O\n0.596608 0.097559 0.889616 O\n0.097559 0.596608 0.889616 O\n0.676446 0.676446 0.599962 O\n0.181021 0.181021 0.582597 O\n0.522249 0.522249 0.867515 O\n0.028991 0.028991 0.861265 O\n0.885103 0.885103 0.212239 O\n0.376703 0.376703 0.221289 O\n0.446820 0.946463 0.904133 O\n0.946463 0.446820 0.904133 O\n0.513640 0.513640 0.260435 O\n0.017891 0.017891 0.260046 O\n0.358106 0.358106 0.530352 O\n0.860254 0.860254 0.525062 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.27866788611586,
"density_atomic": 0.09563134550433451,
"volume": 365.98878553281065,
"volume_molar": 6.297245665885821,
"formula_full": "Li5 Fe6 B6 O18",
"formula_reduced": "Li5Fe6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -269.50398178,
"energy_per_atom": -7.7001137651428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.60198178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0078515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.421000Z",
"spacegroup": 8
},
{
"id": "mp-1174197",
"created_at": "2022-09-04T14:47:40.072718Z",
"structure_string": "Li8 Co6 O14\n1.0\n5.101037 0.000000 0.000000\n-0.859775 5.076257 0.000000\n-2.014892 -1.980768 9.608452\nLi Co O\n8 6 14\ndirect\n0.283343 0.083128 0.570104 Li\n0.849806 0.213010 0.714501 Li\n0.430735 0.365861 0.858740 Li\n0.150194 0.786990 0.285499 Li\n0.716657 0.916872 0.429896 Li\n0.000000 0.500000 0.000000 Li\n0.569265 0.634139 0.141260 Li\n0.000000 0.500000 0.500000 Li\n0.565070 0.636988 0.638836 Co\n0.434930 0.363012 0.361164 Co\n0.141492 0.778995 0.777159 Co\n0.715302 0.925648 0.930584 Co\n0.284698 0.074352 0.069416 Co\n0.858508 0.221005 0.222841 Co\n0.380312 0.687341 0.469049 O\n0.911809 0.844798 0.617665 O\n0.504995 0.965157 0.746227 O\n0.221212 0.416554 0.192063 O\n0.751039 0.546392 0.322703 O\n0.078694 0.138248 0.900997 O\n0.649402 0.268660 0.040088 O\n0.248961 0.453608 0.677297 O\n0.778788 0.583446 0.807937 O\n0.350598 0.731340 0.959912 O\n0.088191 0.155202 0.382335 O\n0.619688 0.312659 0.530951 O\n0.921306 0.861752 0.099003 O\n0.495005 0.034843 0.253773 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.225506622452442,
"density_atomic": 0.11253886514885798,
"volume": 248.80293543891435,
"volume_molar": 5.351165352551195,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.79976656,
"energy_per_atom": -6.242848805714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.35376656,
"band_gap": 0.4915000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0075498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.416000Z",
"spacegroup": 2
},
{
"id": "mp-1218443",
"created_at": "2022-09-04T14:47:39.871049Z",
"structure_string": "Sr6 La2 Mn2 Cr2 O16\n1.0\n-3.875520 -3.875542 0.000048\n-0.000072 -0.000085 12.563121\n-3.885052 3.885075 -0.000004\nSr La Mn Cr O\n6 2 2 2 16\ndirect\n0.499999 0.144614 0.000001 Sr\n0.500005 0.644618 0.500000 Sr\n0.000013 0.142092 0.500001 Sr\n0.000003 0.642091 0.999993 Sr\n0.000000 0.355838 0.999998 Sr\n0.000010 0.855843 0.499999 Sr\n0.500011 0.358863 0.500010 La\n0.499996 0.858863 0.000005 La\n0.000008 0.501675 0.499988 Mn\n0.000006 0.001678 0.000005 Mn\n0.500021 0.001877 0.499993 Cr\n0.499989 0.501866 0.000009 Cr\n0.000004 0.339803 0.499999 O\n0.999859 0.839828 0.000000 O\n0.500004 0.339005 0.999995 O\n0.500006 0.839008 0.500003 O\n0.500009 0.170367 0.500000 O\n0.500001 0.670363 0.000000 O\n0.000007 0.156403 0.999997 O\n0.000006 0.656402 0.499999 O\n0.248121 0.497364 0.741495 O\n0.248115 0.997364 0.241496 O\n0.751888 0.497361 0.258499 O\n0.751900 0.997365 0.758501 O\n0.751890 0.497363 0.741510 O\n0.751901 0.997366 0.241499 O\n0.248113 0.497362 0.258498 O\n0.248117 0.997365 0.758507 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 5.589249946186813,
"density_atomic": 0.0740118323447441,
"volume": 378.3178866532738,
"volume_molar": 8.1367270194705,
"formula_full": "Sr6 La2 Mn2 Cr2 O16",
"formula_reduced": "Sr3LaMnCrO8",
"formula_anonymous": "ABCD3E8",
"energy": -219.45528767,
"energy_per_atom": -7.8376888453571425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.12928767,
"band_gap": 1.2211000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.706000Z",
"spacegroup": 38
}
]
}