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=10248",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10246",
"results": [
{
"id": "mp-971921",
"created_at": "2022-09-04T14:40:58.684050Z",
"structure_string": "Tb1 Sm1 Hg2\n1.0\n0.000000 3.773483 3.773483\n3.773483 0.000000 3.773483\n3.773483 3.773483 0.000000\nTb Sm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Sm",
"Hg"
],
"chemical_system": "Hg-Sm-Tb",
"density": 10.978292818577703,
"density_atomic": 0.03722226548040338,
"volume": 107.46256167846374,
"volume_molar": 16.178866821447265,
"formula_full": "Tb1 Sm1 Hg2",
"formula_reduced": "TbSmHg2",
"formula_anonymous": "ABC2",
"energy": -11.84371712,
"energy_per_atom": -2.96092928,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.84371712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2132048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.295000Z",
"spacegroup": 225
},
{
"id": "mp-1520882",
"created_at": "2022-09-04T14:40:58.685795Z",
"structure_string": "Ba1 Na1 Zr1 Bi1 O6\n1.0\n0.000000 -4.224988 -4.224988\n4.224988 0.000000 -4.224988\n4.224988 -4.224988 0.000000\nBa Na Zr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Bi\n0.748817 0.251183 0.251183 O\n0.251183 0.748817 0.748817 O\n0.748817 0.251183 0.748817 O\n0.251183 0.748817 0.251183 O\n0.748817 0.748817 0.251183 O\n0.251183 0.251183 0.748817 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Zr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Na-O-Zr",
"density": 6.126628432058739,
"density_atomic": 0.06629695242606609,
"volume": 150.83649600865036,
"volume_molar": 9.083586107092707,
"formula_full": "Ba1 Na1 Zr1 Bi1 O6",
"formula_reduced": "BaNaZrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -70.91793678,
"energy_per_atom": -7.091793678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.79593678,
"band_gap": 1.0145,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.220000Z",
"spacegroup": 216
},
{
"id": "mp-685138",
"created_at": "2022-09-04T14:40:58.702331Z",
"structure_string": "U4 As2 Se2\n1.0\n2.889999 6.461378 0.000000\n-2.889999 6.461378 0.000000\n0.000000 2.574994 5.169383\nU As Se\n4 2 2\ndirect\n0.873769 0.873769 0.880366 U\n0.375821 0.375821 0.370454 U\n0.126231 0.126231 0.119634 U\n0.624179 0.624179 0.629546 U\n0.624698 0.624698 0.130418 As\n0.375302 0.375302 0.869582 As\n0.124864 0.124864 0.627052 Se\n0.875136 0.875136 0.372948 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"U",
"As",
"Se"
],
"chemical_system": "As-Se-U",
"density": 10.836432554604183,
"density_atomic": 0.04143796697315734,
"volume": 193.05966446621852,
"volume_molar": 14.532905931174229,
"formula_full": "U4 As2 Se2",
"formula_reduced": "U2AsSe",
"formula_anonymous": "ABC2",
"energy": -69.39517703,
"energy_per_atom": -8.67439712875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.45117703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.2946754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.245000Z",
"spacegroup": 12
},
{
"id": "mp-1188262",
"created_at": "2022-09-04T14:40:58.702670Z",
"structure_string": "Tb4 Sc4 S12\n1.0\n6.410963 0.000000 0.000000\n0.000000 7.047235 0.000000\n0.000000 0.000000 9.555817\nTb Sc S\n4 4 12\ndirect\n0.540851 0.399261 0.750000 Tb\n0.459149 0.600739 0.250000 Tb\n0.040851 0.100739 0.250000 Tb\n0.959149 0.899261 0.750000 Tb\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.825101 0.186844 0.570488 S\n0.174899 0.813156 0.070488 S\n0.325101 0.313156 0.070488 S\n0.674899 0.686844 0.570488 S\n0.825101 0.186844 0.929512 S\n0.174899 0.813156 0.429512 S\n0.325101 0.313156 0.429512 S\n0.674899 0.686844 0.929512 S\n0.856975 0.453250 0.250000 S\n0.143025 0.546750 0.750000 S\n0.356975 0.046750 0.750000 S\n0.643025 0.953250 0.250000 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tb",
"Sc",
"S"
],
"chemical_system": "S-Sc-Tb",
"density": 4.6166917849178715,
"density_atomic": 0.04632550338806701,
"volume": 431.7276346132873,
"volume_molar": 12.999622928115322,
"formula_full": "Tb4 Sc4 S12",
"formula_reduced": "TbScS3",
"formula_anonymous": "ABC3",
"energy": -139.33524367,
"energy_per_atom": -6.9667621835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.29924367,
"band_gap": 1.7696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.334000Z",
"spacegroup": 62
},
{
"id": "mp-1209601",
"created_at": "2022-09-04T14:40:58.710811Z",
"structure_string": "Pt2 C4 N4 O8\n1.0\n10.613198 0.000000 0.000000\n0.000000 3.792092 0.000000\n0.000000 0.290267 6.580572\nPt C N O\n2 4 4 8\ndirect\n0.250000 0.630793 0.862406 Pt\n0.750000 0.369207 0.137594 Pt\n0.323282 0.897646 0.256458 C\n0.676718 0.102354 0.743542 C\n0.823282 0.102354 0.743542 C\n0.176718 0.897646 0.256458 C\n0.886063 0.470522 0.283353 N\n0.113937 0.529478 0.716647 N\n0.386063 0.529478 0.716647 N\n0.613937 0.470522 0.283353 N\n0.374207 0.786130 0.089196 O\n0.625793 0.213870 0.910804 O\n0.874207 0.213870 0.910804 O\n0.125793 0.786130 0.089196 O\n0.383795 0.005094 0.399740 O\n0.616205 0.994906 0.600260 O\n0.883795 0.994906 0.600260 O\n0.116205 0.005094 0.399740 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pt",
"density": 3.9013347941414804,
"density_atomic": 0.06796475068910639,
"volume": 264.843169694509,
"volume_molar": 8.860682484582775,
"formula_full": "Pt2 C4 N4 O8",
"formula_reduced": "PtC2(NO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -123.7925855,
"energy_per_atom": -6.8773658611111115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.8525855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1776209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.930000Z",
"spacegroup": 11
},
{
"id": "mp-1185272",
"created_at": "2022-09-04T14:40:58.743093Z",
"structure_string": "Li6 Sm2\n1.0\n3.337385 -5.780521 0.000000\n3.337385 5.780521 0.000000\n0.000000 0.000000 5.078064\nLi Sm\n6 2\ndirect\n0.703080 0.851540 0.250000 Li\n0.148460 0.296920 0.250000 Li\n0.851540 0.148460 0.750000 Li\n0.148460 0.851540 0.250000 Li\n0.851540 0.703080 0.750000 Li\n0.296920 0.148460 0.750000 Li\n0.333333 0.666667 0.750000 Sm\n0.666667 0.333333 0.250000 Sm\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Sm"
],
"chemical_system": "Li-Sm",
"density": 2.9016048441340274,
"density_atomic": 0.04083086009080708,
"volume": 195.93023468543518,
"volume_molar": 14.748993155194063,
"formula_full": "Li6 Sm2",
"formula_reduced": "Li3Sm",
"formula_anonymous": "AB3",
"energy": -19.26998296,
"energy_per_atom": -2.40874787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.26998296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0892057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.761000Z",
"spacegroup": 194
},
{
"id": "mp-27643",
"created_at": "2022-09-04T14:40:58.767771Z",
"structure_string": "K12 Mo4 Cl24\n1.0\n7.661914 0.000000 0.000000\n0.000000 12.342344 0.000000\n0.000000 4.111826 12.219259\nK Mo Cl\n12 4 24\ndirect\n0.932745 0.265221 0.183726 K\n0.432745 0.234779 0.816274 K\n0.067255 0.734779 0.816274 K\n0.567255 0.765221 0.183726 K\n0.433191 0.112068 0.180772 K\n0.933191 0.387932 0.819228 K\n0.566809 0.887932 0.819228 K\n0.066809 0.612068 0.180772 K\n0.465492 0.358951 0.401519 K\n0.965492 0.141049 0.598481 K\n0.534508 0.641049 0.598481 K\n0.034508 0.858951 0.401519 K\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.997617 0.376127 0.383999 Cl\n0.497617 0.123873 0.616001 Cl\n0.002383 0.623873 0.616001 Cl\n0.502383 0.876127 0.383999 Cl\n0.699407 0.505452 0.148430 Cl\n0.199407 0.994548 0.851570 Cl\n0.300593 0.494548 0.851570 Cl\n0.800593 0.005452 0.148430 Cl\n0.633212 0.316745 0.999913 Cl\n0.133212 0.183255 0.000087 Cl\n0.366788 0.683255 0.000087 Cl\n0.866788 0.816745 0.999913 Cl\n0.680369 0.145917 0.369258 Cl\n0.180369 0.354083 0.630742 Cl\n0.319631 0.854083 0.630742 Cl\n0.819631 0.645917 0.369258 Cl\n0.207047 0.895832 0.145323 Cl\n0.707047 0.604168 0.854677 Cl\n0.792953 0.104168 0.854677 Cl\n0.292953 0.395832 0.145323 Cl\n0.269280 0.594606 0.404618 Cl\n0.769280 0.905394 0.595382 Cl\n0.730720 0.405394 0.595382 Cl\n0.230720 0.094606 0.404618 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Mo",
"Cl"
],
"chemical_system": "Cl-K-Mo",
"density": 2.4484479623096855,
"density_atomic": 0.03461626456272424,
"volume": 1155.5261812700933,
"volume_molar": 17.396853288684444,
"formula_full": "K12 Mo4 Cl24",
"formula_reduced": "K3MoCl6",
"formula_anonymous": "AB3C6",
"energy": -177.46932223,
"energy_per_atom": -4.4367330557499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.73332223,
"band_gap": 1.6431,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9962937,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.923000Z",
"spacegroup": 14
},
{
"id": "mp-1238117",
"created_at": "2022-09-04T14:40:58.775380Z",
"structure_string": "Hg2 H8 C24 O6 F16\n1.0\n7.394295 0.000000 0.000000\n-1.439568 -8.166051 0.000000\n-1.942767 0.294353 -11.562053\nHg H C O F\n2 8 24 6 16\ndirect\n0.340269 0.055452 0.682537 Hg\n0.659731 0.944548 0.317463 Hg\n0.109893 0.337912 0.831685 H\n0.890107 0.662088 0.168315 H\n0.642864 0.536046 0.256061 H\n0.357136 0.463954 0.743939 H\n0.042261 0.330820 0.699282 H\n0.957739 0.669180 0.300718 H\n0.314430 0.581300 0.149208 H\n0.685570 0.418700 0.850792 H\n0.577572 0.251443 0.521631 C\n0.422428 0.748557 0.478369 C\n0.292328 0.332819 0.362662 C\n0.707672 0.667181 0.637338 C\n0.475721 0.393320 0.346514 C\n0.524279 0.606680 0.653486 C\n0.904576 0.207848 0.039884 C\n0.095424 0.792152 0.960116 C\n0.875200 0.110753 0.134443 C\n0.124800 0.889247 0.865557 C\n0.396654 0.190615 0.537917 C\n0.603346 0.809385 0.462083 C\n0.617788 0.348603 0.428887 C\n0.382212 0.651397 0.571113 C\n0.704775 0.082710 0.173250 C\n0.295225 0.917290 0.826750 C\n0.563379 0.154437 0.111674 C\n0.436621 0.845563 0.888326 C\n0.589496 0.251402 0.017004 C\n0.410504 0.748598 0.982996 C\n0.238605 0.719663 0.021621 C\n0.761395 0.280337 0.978379 C\n0.256436 0.233264 0.455050 C\n0.743564 0.766736 0.544950 C\n0.154711 0.342238 0.757390 O\n0.845289 0.657762 0.242610 O\n0.506974 0.490154 0.255745 O\n0.493026 0.509846 0.744255 O\n0.204933 0.628957 0.114443 O\n0.795067 0.371043 0.885557 O\n0.274593 0.781037 0.399757 F\n0.725407 0.218963 0.600243 F\n0.072980 0.233145 0.004509 F\n0.927020 0.766855 0.995491 F\n0.391303 0.128709 0.142812 F\n0.608697 0.871291 0.857188 F\n0.201879 0.592394 0.580674 F\n0.798121 0.407606 0.419326 F\n0.074108 0.180094 0.464396 F\n0.925892 0.819906 0.535604 F\n0.149093 0.376467 0.288258 F\n0.850907 0.623533 0.711742 F\n0.552655 0.681022 0.042051 F\n0.447345 0.318978 0.957949 F\n0.019737 0.042510 0.188866 F\n0.980263 0.957490 0.811134 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Hg",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Hg-O",
"density": 2.610347952603999,
"density_atomic": 0.0802128985601118,
"volume": 698.1420819499924,
"volume_molar": 7.50769622853984,
"formula_full": "Hg2 H8 C24 O6 F16",
"formula_reduced": "HgH4C12O3F8",
"formula_anonymous": "AB3C4D8E12",
"energy": -358.86197334,
"energy_per_atom": -6.408249523928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.34797334,
"band_gap": 3.4759,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001193,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.382000Z",
"spacegroup": 2
},
{
"id": "mp-558603",
"created_at": "2022-09-04T14:40:58.781003Z",
"structure_string": "K4 Si8 O18\n1.0\n5.001404 0.000000 0.000000\n0.147774 8.515683 0.000000\n0.088794 4.043569 11.641800\nK Si O\n4 8 18\ndirect\n0.744050 0.588623 0.348958 K\n0.255950 0.411377 0.651042 K\n0.236412 0.935033 0.138582 K\n0.763588 0.064967 0.861418 K\n0.716963 0.182191 0.552312 Si\n0.207350 0.441214 0.145659 Si\n0.212778 0.197623 0.398772 Si\n0.283037 0.817809 0.447688 Si\n0.787222 0.802377 0.601228 Si\n0.792650 0.558786 0.854341 Si\n0.708220 0.668219 0.063584 Si\n0.291780 0.331781 0.936416 Si\n0.716342 0.654540 0.719982 O\n0.905166 0.226495 0.434206 O\n0.397877 0.601635 0.095542 O\n0.283658 0.345460 0.280018 O\n0.406699 0.212609 0.500502 O\n0.094834 0.773505 0.565794 O\n0.593301 0.787391 0.499498 O\n0.756533 0.689871 0.925414 O\n0.602123 0.398365 0.904458 O\n0.243467 0.310129 0.074586 O\n0.897700 0.507188 0.140262 O\n0.247695 0.019830 0.376807 O\n0.102300 0.492812 0.859738 O\n0.768083 0.292741 0.630481 O\n0.752305 0.980170 0.623193 O\n0.231917 0.707259 0.369519 O\n0.247857 0.166158 0.908420 O\n0.752143 0.833842 0.091580 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"K",
"Si",
"O"
],
"chemical_system": "K-O-Si",
"density": 2.2407157174628733,
"density_atomic": 0.06050478155098965,
"volume": 495.8285813282025,
"volume_molar": 9.953165031965145,
"formula_full": "K4 Si8 O18",
"formula_reduced": "K2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -228.91875708,
"energy_per_atom": -7.630625236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.55275708,
"band_gap": 4.4376,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.213000Z",
"spacegroup": 2
},
{
"id": "mp-1027992",
"created_at": "2022-09-04T14:40:58.788756Z",
"structure_string": "Mg14 Fe1 Bi1\n1.0\n6.302430 -0.019711 0.000000\n-3.168286 5.487631 0.000000\n0.000000 0.000000 10.252638\nMg Fe Bi\n14 1 1\ndirect\n0.166532 0.333266 0.625000 Mg\n0.168396 0.834197 0.625000 Mg\n0.668574 0.334347 0.125000 Mg\n0.666294 0.331392 0.625000 Mg\n0.668574 0.834226 0.125000 Mg\n0.666294 0.834901 0.625000 Mg\n0.331192 0.175036 0.370652 Mg\n0.331192 0.175036 0.879348 Mg\n0.331192 0.656156 0.370652 Mg\n0.331192 0.656156 0.879348 Mg\n0.841418 0.170710 0.368684 Mg\n0.841418 0.170710 0.881316 Mg\n0.828239 0.664120 0.381688 Mg\n0.828239 0.664120 0.868312 Mg\n0.170732 0.335366 0.125000 Fe\n0.160523 0.830261 0.125000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"Bi"
],
"chemical_system": "Bi-Fe-Mg",
"density": 2.838764059929336,
"density_atomic": 0.04520394439417349,
"volume": 353.9514131882328,
"volume_molar": 13.322157702627864,
"formula_full": "Mg14 Fe1 Bi1",
"formula_reduced": "Mg14FeBi",
"formula_anonymous": "ABC14",
"energy": -33.75385898,
"energy_per_atom": -2.10961618625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.75385898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0934998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.220000Z",
"spacegroup": 38
},
{
"id": "mp-1197421",
"created_at": "2022-09-04T14:40:58.708800Z",
"structure_string": "K8 Ru4 N20 O40\n1.0\n12.698836 0.000000 0.000000\n0.000000 7.200912 0.000000\n0.000000 0.655236 12.754859\nK Ru N O\n8 4 20 40\ndirect\n0.638478 0.273147 0.280472 K\n0.138478 0.726853 0.219528 K\n0.361522 0.726853 0.719528 K\n0.861522 0.273147 0.780472 K\n0.964120 0.243421 0.374993 K\n0.464120 0.756579 0.125007 K\n0.035880 0.756579 0.625007 K\n0.535880 0.243421 0.874993 K\n0.287887 0.255125 0.399928 Ru\n0.787887 0.744875 0.100072 Ru\n0.712113 0.744875 0.600072 Ru\n0.212113 0.255125 0.899928 Ru\n0.402577 0.212379 0.485984 N\n0.902577 0.787621 0.014016 N\n0.597423 0.787621 0.514016 N\n0.097423 0.212379 0.985984 N\n0.357482 0.097574 0.279670 N\n0.857482 0.902426 0.220330 N\n0.642518 0.902426 0.720330 N\n0.142518 0.097574 0.779670 N\n0.210720 0.407200 0.520271 N\n0.710720 0.592800 0.979729 N\n0.789280 0.592800 0.479729 N\n0.289280 0.407200 0.020271 N\n0.212409 0.004037 0.457741 N\n0.712409 0.995963 0.042259 N\n0.787591 0.995963 0.542259 N\n0.287591 0.004037 0.957741 N\n0.368631 0.501033 0.337718 N\n0.868631 0.498967 0.162282 N\n0.631369 0.498967 0.662282 N\n0.131369 0.501033 0.837718 N\n0.178257 0.324087 0.316856 O\n0.678257 0.675913 0.183144 O\n0.821743 0.675913 0.683144 O\n0.321743 0.324087 0.816856 O\n0.454470 0.069028 0.277761 O\n0.954470 0.930972 0.222239 O\n0.545530 0.930972 0.722239 O\n0.045530 0.069028 0.777761 O\n0.298933 0.030991 0.213079 O\n0.798933 0.969009 0.286921 O\n0.701067 0.969009 0.786921 O\n0.201067 0.030991 0.713079 O\n0.465563 0.491291 0.319049 O\n0.965563 0.508709 0.180951 O\n0.534437 0.508709 0.680951 O\n0.034437 0.491291 0.819049 O\n0.320745 0.649749 0.317410 O\n0.820745 0.350251 0.182590 O\n0.679255 0.350251 0.682590 O\n0.179255 0.649749 0.817410 O\n0.263500 0.473832 0.591092 O\n0.763500 0.526168 0.908908 O\n0.736500 0.526168 0.408908 O\n0.236500 0.473832 0.091092 O\n0.112809 0.427475 0.516592 O\n0.612809 0.572525 0.983408 O\n0.887191 0.572525 0.483408 O\n0.387191 0.427475 0.016592 O\n0.264110 0.890995 0.513957 O\n0.764110 0.109005 0.986043 O\n0.735890 0.109005 0.486043 O\n0.235890 0.890995 0.013957 O\n0.118334 0.969867 0.435141 O\n0.618334 0.030133 0.064859 O\n0.881666 0.030133 0.564859 O\n0.381666 0.969867 0.935141 O\n0.478235 0.201497 0.538116 O\n0.978235 0.798503 0.961884 O\n0.521765 0.798503 0.461884 O\n0.021765 0.201497 0.038116 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Ru",
"N",
"O"
],
"chemical_system": "K-N-O-Ru",
"density": 2.3308669986636117,
"density_atomic": 0.06173129906967944,
"volume": 1166.3451293764242,
"volume_molar": 9.755409088673941,
"formula_full": "K8 Ru4 N20 O40",
"formula_reduced": "K2Ru(NO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -483.52474248,
"energy_per_atom": -6.715621423333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.0447424800001,
"band_gap": 0.1857000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.090000Z",
"spacegroup": 14
},
{
"id": "mp-555204",
"created_at": "2022-09-04T14:40:58.710493Z",
"structure_string": "Sr10 Cr6 Cl2 O24\n1.0\n5.153434 -8.926009 0.000000\n5.153434 8.926009 0.000000\n0.000000 0.000000 7.375182\nSr Cr Cl O\n10 6 2 24\ndirect\n0.001082 0.747584 0.750000 Sr\n0.333333 0.666667 0.501228 Sr\n0.747584 0.746502 0.250000 Sr\n0.666667 0.333333 0.498772 Sr\n0.253498 0.001082 0.250000 Sr\n0.252416 0.253498 0.750000 Sr\n0.998918 0.252416 0.250000 Sr\n0.666667 0.333333 0.001228 Sr\n0.746502 0.998918 0.750000 Sr\n0.333333 0.666667 0.998772 Sr\n0.031718 0.405852 0.750000 Cr\n0.374134 0.968282 0.750000 Cr\n0.594148 0.625866 0.750000 Cr\n0.968282 0.594148 0.250000 Cr\n0.625866 0.031718 0.250000 Cr\n0.405852 0.374134 0.250000 Cr\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.161375 0.680231 0.250000 O\n0.739565 0.096623 0.441817 O\n0.096623 0.357058 0.558183 O\n0.260435 0.903377 0.941817 O\n0.131016 0.600318 0.750000 O\n0.260435 0.903377 0.558183 O\n0.518856 0.838625 0.250000 O\n0.481144 0.161375 0.750000 O\n0.642942 0.739565 0.558183 O\n0.399682 0.530698 0.750000 O\n0.319769 0.481144 0.250000 O\n0.357058 0.260435 0.441817 O\n0.903377 0.642942 0.058183 O\n0.838625 0.319769 0.750000 O\n0.868984 0.399682 0.250000 O\n0.096623 0.357058 0.941817 O\n0.903377 0.642942 0.441817 O\n0.600318 0.469302 0.250000 O\n0.357058 0.260435 0.058183 O\n0.680231 0.518856 0.750000 O\n0.642942 0.739565 0.941817 O\n0.739565 0.096623 0.058183 O\n0.469302 0.868984 0.750000 O\n0.530698 0.131016 0.250000 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Sr",
"density": 4.021128126122371,
"density_atomic": 0.06190026580215243,
"volume": 678.5108182611318,
"volume_molar": 9.728780130360274,
"formula_full": "Sr10 Cr6 Cl2 O24",
"formula_reduced": "Sr5Cr3ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -310.23839228,
"energy_per_atom": -7.386628387619048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.52839228,
"band_gap": 0.9522999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0046751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.811000Z",
"spacegroup": 176
}
]
}