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=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=62",
"results": [
{
"id": "mp-1222320",
"created_at": "2022-09-04T14:40:44.153292Z",
"structure_string": "Li1 In1 Se2\n1.0\n4.016029 0.000000 0.000000\n0.000000 4.016029 0.000000\n0.000000 0.000000 5.464607\nLi In Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"In",
"Se"
],
"chemical_system": "In-Li-Se",
"density": 5.269341444657311,
"density_atomic": 0.04538448135640392,
"volume": 88.13585349996701,
"volume_molar": 13.2691628944885,
"formula_full": "Li1 In1 Se2",
"formula_reduced": "LiInSe2",
"formula_anonymous": "ABC2",
"energy": -15.337134379999998,
"energy_per_atom": -3.8342835949999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.39313438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.918000Z",
"spacegroup": 123
},
{
"id": "mp-770912",
"created_at": "2022-09-04T14:40:52.133657Z",
"structure_string": "Na8 Mn4 Si4 C4 O28\n1.0\n0.160497 6.449069 5.222396\n0.160497 -6.449069 5.222396\n8.879326 0.000000 -5.172466\nNa Mn Si C O\n8 4 4 4 28\ndirect\n0.248596 0.234861 0.241619 Na\n0.748596 0.734861 0.241619 Na\n0.484861 0.998596 0.241619 Na\n0.984861 0.498596 0.241619 Na\n0.015139 0.501404 0.758381 Na\n0.515139 0.001404 0.758381 Na\n0.251404 0.265139 0.758381 Na\n0.751404 0.765139 0.758381 Na\n0.445208 0.695208 0.349212 Mn\n0.054792 0.804792 0.650788 Mn\n0.945208 0.195208 0.349212 Mn\n0.554792 0.304792 0.650788 Mn\n0.697566 0.447566 0.429562 Si\n0.197566 0.947566 0.429562 Si\n0.802434 0.052434 0.570438 Si\n0.302434 0.552434 0.570438 Si\n0.777625 0.027625 0.080643 C\n0.277625 0.527625 0.080643 C\n0.722375 0.472375 0.919357 C\n0.222375 0.972375 0.919357 C\n0.307707 0.057707 0.054950 O\n0.807707 0.557707 0.054950 O\n0.192293 0.442293 0.945050 O\n0.692293 0.942293 0.945050 O\n0.920120 0.170120 0.140278 O\n0.420120 0.670120 0.140278 O\n0.579880 0.329880 0.859722 O\n0.079880 0.829880 0.859722 O\n0.734970 0.984970 0.183140 O\n0.234970 0.484970 0.183140 O\n0.765030 0.515030 0.816860 O\n0.265030 0.015030 0.816860 O\n0.649215 0.899215 0.413980 O\n0.149215 0.399215 0.413980 O\n0.850785 0.600785 0.586020 O\n0.350785 0.100785 0.586020 O\n0.558939 0.308939 0.466692 O\n0.058939 0.808939 0.466692 O\n0.941061 0.191061 0.533308 O\n0.441061 0.691061 0.533308 O\n0.583852 0.536944 0.328165 O\n0.083852 0.036944 0.328165 O\n0.786944 0.333852 0.328165 O\n0.286944 0.833852 0.328165 O\n0.713056 0.166148 0.671835 O\n0.213056 0.666148 0.671835 O\n0.916148 0.963056 0.671835 O\n0.416148 0.463056 0.671835 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mn",
"Si",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-Si",
"density": 2.760342931721539,
"density_atomic": 0.07884210606987077,
"volume": 608.8117427692996,
"volume_molar": 7.638229190203406,
"formula_full": "Na8 Mn4 Si4 C4 O28",
"formula_reduced": "Na2MnSiCO7",
"formula_anonymous": "ABCD2E7",
"energy": -354.09440531,
"energy_per_atom": -7.376966777291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.18640531,
"band_gap": 0.736,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.921000Z",
"spacegroup": 11
},
{
"id": "mp-1104698",
"created_at": "2022-09-04T14:40:52.139977Z",
"structure_string": "Eu9 Pt6\n1.0\n6.359105 -4.597415 0.000000\n6.359105 4.597415 0.000000\n3.035332 0.000000 7.236104\nEu Pt\n9 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.797827 0.797827 0.797827 Eu\n0.202173 0.202173 0.202173 Eu\n0.332557 0.604049 0.843572 Eu\n0.843572 0.332557 0.604049 Eu\n0.604049 0.843572 0.332557 Eu\n0.667443 0.395951 0.156428 Eu\n0.156428 0.667443 0.395951 Eu\n0.395951 0.156428 0.667443 Eu\n0.158204 0.956510 0.590267 Pt\n0.590267 0.158204 0.956510 Pt\n0.956510 0.590267 0.158204 Pt\n0.841796 0.043490 0.409733 Pt\n0.409733 0.841796 0.043490 Pt\n0.043490 0.409733 0.841796 Pt\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Eu",
"Pt"
],
"chemical_system": "Eu-Pt",
"density": 9.96155219719594,
"density_atomic": 0.035452491277410854,
"volume": 423.1014368673578,
"volume_molar": 16.986509390489882,
"formula_full": "Eu9 Pt6",
"formula_reduced": "Eu3Pt2",
"formula_anonymous": "A2B3",
"energy": -141.97117971,
"energy_per_atom": -9.464745314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.97117971,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.3766319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.428000Z",
"spacegroup": 148
},
{
"id": "mp-1206760",
"created_at": "2022-09-04T14:40:52.141729Z",
"structure_string": "Ba3 Mn1 F6\n1.0\n2.039665 3.095138 -6.797275\n-3.449917 -6.068433 3.979505\n-3.923543 6.335722 -1.833322\nBa Mn F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n0.757290 0.945919 0.272358 F\n0.242710 0.054081 0.727642 F\n0.612459 0.699230 0.773244 F\n0.387541 0.300770 0.226756 F\n0.925591 0.631473 0.916785 F\n0.074409 0.368527 0.083215 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.51227708494182,
"density_atomic": 0.046777629626769505,
"volume": 213.777399149727,
"volume_molar": 12.873975889863603,
"formula_full": "Ba3 Mn1 F6",
"formula_reduced": "Ba3MnF6",
"formula_anonymous": "AB3C6",
"energy": -58.1675799,
"energy_per_atom": -5.81675799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.7275799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9972483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.557000Z",
"spacegroup": 2
},
{
"id": "mp-1174291",
"created_at": "2022-09-04T14:40:44.091939Z",
"structure_string": "Li8 Co6 O14\n1.0\n1.443651 4.883861 0.000000\n-1.443651 4.883861 0.000000\n0.000000 1.653886 17.156211\nLi Co O\n8 6 14\ndirect\n0.288742 0.288742 0.431280 Li\n0.711258 0.711258 0.568720 Li\n0.143658 0.143658 0.712842 Li\n0.571282 0.571282 0.856908 Li\n0.000000 0.000000 0.000000 Li\n0.428718 0.428718 0.143092 Li\n0.856342 0.856342 0.287158 Li\n0.000000 0.000000 0.500000 Li\n0.570341 0.570341 0.364717 Co\n0.429659 0.429659 0.635283 Co\n0.856325 0.856325 0.786912 Co\n0.284120 0.284120 0.929465 Co\n0.715880 0.715880 0.070535 Co\n0.143675 0.143675 0.213088 Co\n0.200597 0.200597 0.315286 O\n0.642762 0.642762 0.455261 O\n0.061441 0.061441 0.610887 O\n0.484390 0.484390 0.750068 O\n0.909446 0.909446 0.893791 O\n0.340503 0.340503 0.034716 O\n0.774283 0.774283 0.174754 O\n0.357238 0.357238 0.544739 O\n0.799403 0.799403 0.684714 O\n0.225717 0.225717 0.825246 O\n0.659497 0.659497 0.965284 O\n0.090554 0.090554 0.106209 O\n0.515610 0.515610 0.249932 O\n0.938559 0.938559 0.389113 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.345676576164625,
"density_atomic": 0.11573937846574654,
"volume": 241.92284744544997,
"volume_molar": 5.203190858487521,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.9323857,
"energy_per_atom": -6.247585203571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.4863857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0244863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.928000Z",
"spacegroup": 12
},
{
"id": "mp-14625",
"created_at": "2022-09-04T14:40:44.097860Z",
"structure_string": "Nd1 Co1 Ge3\n1.0\n-2.162773 2.162773 4.958496\n2.162773 -2.162773 4.958496\n2.162773 2.162773 -4.958496\nNd Co Ge\n1 1 3\ndirect\n0.664992 0.664992 0.000000 Nd\n0.998295 0.998295 0.000000 Co\n0.406021 0.906021 0.500000 Ge\n0.229071 0.229071 0.000000 Ge\n0.906021 0.406021 0.500000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Nd",
"density": 7.536983184134543,
"density_atomic": 0.053893720701677215,
"volume": 92.7751866989654,
"volume_molar": 11.174104666728987,
"formula_full": "Nd1 Co1 Ge3",
"formula_reduced": "NdCoGe3",
"formula_anonymous": "ABC3",
"energy": -28.58182517,
"energy_per_atom": -5.716365034,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.58182517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.742000Z",
"spacegroup": 107
},
{
"id": "mp-1343674",
"created_at": "2022-09-04T14:40:44.114043Z",
"structure_string": "Mg4 Co4 F20\n1.0\n9.599413 0.000000 0.000000\n0.000000 5.185074 0.000000\n0.000000 2.510671 6.912995\nMg Co F\n4 4 20\ndirect\n0.012467 0.522947 0.747135 Mg\n0.512467 0.477053 0.752865 Mg\n0.987533 0.477053 0.252865 Mg\n0.487533 0.522947 0.247135 Mg\n0.753450 0.101229 0.601716 Co\n0.253450 0.898771 0.898284 Co\n0.246550 0.898771 0.398284 Co\n0.746550 0.101229 0.101716 Co\n0.888028 0.393150 0.575123 F\n0.388028 0.606850 0.924877 F\n0.111972 0.606850 0.424877 F\n0.611972 0.393150 0.075123 F\n0.608152 0.356088 0.489057 F\n0.108152 0.643912 0.010943 F\n0.391848 0.643912 0.510943 F\n0.891848 0.356088 0.989057 F\n0.397574 0.146479 0.803589 F\n0.897574 0.853521 0.696411 F\n0.602426 0.853521 0.196411 F\n0.102426 0.146479 0.303589 F\n0.134802 0.206046 0.846910 F\n0.634802 0.793954 0.653090 F\n0.865198 0.793954 0.153090 F\n0.365198 0.206046 0.346910 F\n0.679533 0.174927 0.832820 F\n0.179533 0.825073 0.667180 F\n0.320467 0.825073 0.167180 F\n0.820467 0.174927 0.332820 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Co",
"F"
],
"chemical_system": "Co-F-Mg",
"density": 3.440523522604001,
"density_atomic": 0.08137521569707812,
"volume": 344.0851094543443,
"volume_molar": 7.400460580550244,
"formula_full": "Mg4 Co4 F20",
"formula_reduced": "MgCoF5",
"formula_anonymous": "ABC5",
"energy": -149.73408867,
"energy_per_atom": -5.347646023928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.94208867,
"band_gap": 1.9106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.005000Z",
"spacegroup": 14
},
{
"id": "mp-582464",
"created_at": "2022-09-04T14:40:44.115095Z",
"structure_string": "Nd1 Gd2\n1.0\n2.130048 -3.689352 0.000000\n2.130048 3.689352 0.000000\n0.000000 0.000000 4.267532\nNd Gd\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.500000 Gd\n0.666667 0.333333 0.500000 Gd\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nd",
"Gd"
],
"chemical_system": "Gd-Nd",
"density": 11.357201621195623,
"density_atomic": 0.04472753758725557,
"volume": 67.07277354912569,
"volume_molar": 13.464056115881322,
"formula_full": "Nd1 Gd2",
"formula_reduced": "NdGd2",
"formula_anonymous": "AB2",
"energy": -27.95627666,
"energy_per_atom": -9.318758886666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.95627666,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.6062722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.642000Z",
"spacegroup": 191
},
{
"id": "mp-554645",
"created_at": "2022-09-04T14:40:44.119968Z",
"structure_string": "K3 Sb2 N2 O6 F7\n1.0\n2.883368 7.659968 0.000000\n-2.883368 7.659968 0.000000\n0.000000 0.200112 7.304310\nK Sb N O F\n3 2 2 6 7\ndirect\n0.782804 0.782804 0.740819 K\n0.217196 0.217196 0.259181 K\n0.500000 0.500000 0.500000 K\n0.096597 0.096597 0.749230 Sb\n0.903403 0.903403 0.250770 Sb\n0.408565 0.408565 0.920896 N\n0.591435 0.591435 0.079104 N\n0.392089 0.392089 0.092939 O\n0.392120 0.773206 0.163681 O\n0.607880 0.226794 0.836319 O\n0.226794 0.607880 0.836319 O\n0.773206 0.392120 0.163681 O\n0.607911 0.607911 0.907061 O\n0.614927 0.085594 0.416196 F\n0.914406 0.385073 0.583804 F\n0.085594 0.614927 0.416196 F\n0.787527 0.787527 0.129403 F\n0.385073 0.914406 0.583804 F\n0.212473 0.212473 0.870597 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Sb",
"N",
"O",
"F"
],
"chemical_system": "F-K-N-O-Sb",
"density": 3.1795838702910615,
"density_atomic": 0.061986023087847716,
"volume": 322.6533822254678,
"volume_molar": 9.715320422259246,
"formula_full": "K3 Sb2 N2 O6 F7",
"formula_reduced": "K3Sb2N2O6F7",
"formula_anonymous": "A2B2C3D6E7",
"energy": -113.53914327,
"energy_per_atom": -5.6769571635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.18314327,
"band_gap": 2.9622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.814000Z",
"spacegroup": 12
},
{
"id": "mp-777844",
"created_at": "2022-09-04T14:40:44.136823Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n6.324956 5.865618 0.000000\n-6.324956 5.865618 0.000000\n0.000000 5.159077 11.654564\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.994333 0.006358 0.748143 Li\n0.993642 0.005667 0.251857 Li\n0.713783 0.286217 0.500000 Li\n0.500235 0.501759 0.623583 Li\n0.712001 0.287999 0.000000 Li\n0.498241 0.499765 0.376417 Li\n0.288891 0.713892 0.748418 Li\n0.499736 0.499915 0.125154 Li\n0.500085 0.500264 0.874846 Li\n0.286108 0.711109 0.251582 Li\n0.006103 0.993897 0.500000 Li\n0.006825 0.993175 0.000000 Li\n0.624529 0.942247 0.441810 Mn\n0.057753 0.375471 0.558190 Mn\n0.942600 0.621706 0.694749 V\n0.942642 0.620083 0.196453 V\n0.379917 0.057358 0.803547 V\n0.619569 0.942760 0.945156 V\n0.378294 0.057400 0.305251 V\n0.057240 0.380431 0.054844 V\n0.715432 0.287129 0.749875 P\n0.864907 0.663299 0.442854 P\n0.660784 0.862546 0.692572 P\n0.712871 0.284568 0.250125 P\n0.862443 0.661337 0.943193 P\n0.660652 0.861763 0.193447 P\n0.336701 0.135093 0.557146 P\n0.138237 0.339348 0.806553 P\n0.285347 0.714653 0.500000 P\n0.338663 0.137557 0.056807 P\n0.137454 0.339216 0.307428 P\n0.285457 0.714543 0.000000 P\n0.987785 0.659702 0.829726 O\n0.947323 0.607085 0.539469 O\n0.743322 0.171057 0.857792 O\n0.989760 0.655478 0.329887 O\n0.829643 0.261687 0.638998 O\n0.843407 0.841972 0.680376 O\n0.736604 0.462124 0.759998 O\n0.852536 0.848727 0.423393 O\n0.949755 0.601669 0.038125 O\n0.738313 0.170357 0.361002 O\n0.828943 0.256678 0.142208 O\n0.843968 0.841974 0.179544 O\n0.705523 0.547716 0.475882 O\n0.600285 0.950092 0.787653 O\n0.663252 0.987974 0.577262 O\n0.539736 0.262609 0.741053 O\n0.737391 0.460264 0.258947 O\n0.543240 0.704093 0.727036 O\n0.842021 0.844771 0.928806 O\n0.703836 0.543927 0.977249 O\n0.598978 0.950274 0.288201 O\n0.452284 0.294477 0.524118 O\n0.660425 0.987719 0.079454 O\n0.537876 0.263396 0.240002 O\n0.462107 0.738031 0.509265 O\n0.344522 0.010240 0.670113 O\n0.544333 0.703422 0.226507 O\n0.392915 0.052677 0.460531 O\n0.296578 0.455667 0.773493 O\n0.158026 0.156032 0.820456 O\n0.456073 0.296164 0.022751 O\n0.261969 0.537893 0.490735 O\n0.461661 0.737131 0.009003 O\n0.340298 0.012215 0.170274 O\n0.398331 0.050245 0.961875 O\n0.295907 0.456760 0.272964 O\n0.151273 0.147464 0.576607 O\n0.171726 0.742894 0.608628 O\n0.257106 0.828274 0.391372 O\n0.049726 0.401022 0.711799 O\n0.158028 0.156593 0.319624 O\n0.262869 0.538339 0.990997 O\n0.155229 0.157979 0.071194 O\n0.170951 0.741521 0.108520 O\n0.012026 0.336748 0.422738 O\n0.258479 0.829049 0.891480 O\n0.049908 0.399715 0.212347 O\n0.012281 0.339575 0.920546 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.1462352331775656,
"density_atomic": 0.09251085090130025,
"volume": 864.7634220265894,
"volume_molar": 6.509658814429257,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.00937062,
"energy_per_atom": -7.625117132750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.49737062,
"band_gap": 1.7001999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.150000Z",
"spacegroup": 5
},
{
"id": "mp-961672",
"created_at": "2022-09-04T14:40:44.152225Z",
"structure_string": "Sr1 Al1 Ga1\n1.0\n0.000000 3.632300 3.632300\n3.632300 0.000000 3.632300\n3.632300 3.632300 0.000000\nSr Al Ga\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Al\n0.750000 0.750000 0.750000 Ga\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Sr",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Sr",
"density": 3.1934279724834043,
"density_atomic": 0.03130012896263784,
"volume": 95.84625046053398,
"volume_molar": 19.239987053051685,
"formula_full": "Sr1 Al1 Ga1",
"formula_reduced": "SrAlGa",
"formula_anonymous": "ABC",
"energy": -7.2276844,
"energy_per_atom": -2.4092281333333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.2276844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.365000Z",
"spacegroup": 216
},
{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.4856574852371423,
"density_atomic": 0.079028718052951,
"volume": 961.6757284241698,
"volume_molar": 7.620192897428795,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -635.37406368,
"energy_per_atom": -8.360185048421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -575.71006368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.9986362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.333000Z",
"spacegroup": 62
}
]
}