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_above_hull&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12156",
"results": [
{
"id": "mp-31075",
"created_at": "2022-09-04T14:45:57.264887Z",
"structure_string": "Hg12 Se8 Br8\n1.0\n4.835473 9.176308 0.000000\n-4.835473 9.176308 0.000000\n0.000000 0.106039 10.073803\nHg Se Br\n12 8 8\ndirect\n0.650426 0.103286 0.202038 Hg\n0.896714 0.349574 0.797962 Hg\n0.349574 0.896714 0.797962 Hg\n0.103286 0.650426 0.202038 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.764091 0.235909 0.500000 Hg\n0.235909 0.764091 0.500000 Hg\n0.475616 0.475616 0.770864 Hg\n0.524384 0.524384 0.229136 Hg\n0.769308 0.769308 0.787293 Hg\n0.230692 0.230692 0.212707 Hg\n0.747699 0.221721 0.753132 Se\n0.221721 0.747699 0.753132 Se\n0.252301 0.778279 0.246868 Se\n0.976210 0.499577 0.246891 Se\n0.500423 0.023790 0.753109 Se\n0.023790 0.500423 0.753109 Se\n0.499577 0.976210 0.246891 Se\n0.778279 0.252301 0.246868 Se\n0.624097 0.624097 0.510437 Br\n0.125530 0.125530 0.523965 Br\n0.874470 0.874470 0.476035 Br\n0.122244 0.122244 0.991267 Br\n0.877756 0.877756 0.008733 Br\n0.378319 0.378319 0.026890 Br\n0.621681 0.621681 0.973110 Br\n0.375903 0.375903 0.489563 Br\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hg",
"Se",
"Br"
],
"chemical_system": "Br-Hg-Se",
"density": 6.831710959251387,
"density_atomic": 0.031320424329063117,
"volume": 893.9853338454933,
"volume_molar": 19.227519706404113,
"formula_full": "Hg12 Se8 Br8",
"formula_reduced": "Hg3(SeBr)2",
"formula_anonymous": "A2B2C3",
"energy": -62.84935954,
"energy_per_atom": -2.2446199835714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.80135954,
"band_gap": 1.3272,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.951000Z",
"spacegroup": 12
},
{
"id": "mp-30725",
"created_at": "2022-09-04T14:45:57.269593Z",
"structure_string": "Y1 Hg2\n1.0\n2.481634 -4.298317 0.000000\n2.481634 4.298317 0.000000\n0.000000 0.000000 3.458797\nY Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.333333 0.666667 0.500000 Hg\n0.666667 0.333333 0.500000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Y",
"Hg"
],
"chemical_system": "Hg-Y",
"density": 11.028844656006115,
"density_atomic": 0.04065650230154267,
"volume": 73.78893486088616,
"volume_molar": 14.812245075424249,
"formula_full": "Y1 Hg2",
"formula_reduced": "YHg2",
"formula_anonymous": "AB2",
"energy": -8.27041045,
"energy_per_atom": -2.7568034833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.27041045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3198582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.568000Z",
"spacegroup": 191
},
{
"id": "mp-1210681",
"created_at": "2022-09-04T14:45:57.276144Z",
"structure_string": "Lu12 In2 Co4\n1.0\n-4.630576 4.696664 4.932642\n4.630576 -4.696664 4.932642\n4.630576 4.696664 -4.932642\nLu In Co\n12 2 4\ndirect\n0.445744 0.235599 0.210145 Lu\n0.554256 0.764401 0.789855 Lu\n0.025454 0.235599 0.789855 Lu\n0.974546 0.764401 0.210145 Lu\n0.186039 0.286715 0.472754 Lu\n0.813961 0.713285 0.527246 Lu\n0.186039 0.713285 0.899325 Lu\n0.813961 0.286715 0.100675 Lu\n0.317496 0.622228 0.304731 Lu\n0.682504 0.377772 0.695269 Lu\n0.317496 0.012765 0.695269 Lu\n0.682504 0.987235 0.304731 Lu\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.371137 0.000000 0.371137 Co\n0.628863 0.000000 0.628863 Co\n0.114464 0.614464 0.500000 Co\n0.885536 0.385536 0.500000 Co\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"In",
"Co"
],
"chemical_system": "Co-In-Lu",
"density": 9.925851237441963,
"density_atomic": 0.041947724686433,
"volume": 429.10551488914666,
"volume_molar": 14.356298953081764,
"formula_full": "Lu12 In2 Co4",
"formula_reduced": "Lu6InCo2",
"formula_anonymous": "AB2C6",
"energy": -93.7760462,
"energy_per_atom": -5.209780344444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.7760462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.693000Z",
"spacegroup": 71
},
{
"id": "mp-1205061",
"created_at": "2022-09-04T14:45:57.280857Z",
"structure_string": "Zr5 Tl20 Se20\n1.0\n9.565771 0.000000 0.000000\n-0.004797 9.568484 0.000000\n-4.289408 -4.116207 15.341812\nZr Tl Se\n5 20 20\ndirect\n0.983191 0.313489 0.400251 Zr\n0.016809 0.686511 0.599749 Zr\n0.822350 0.694597 0.800170 Zr\n0.177650 0.305403 0.199830 Zr\n0.000000 0.500000 0.000000 Zr\n0.952794 0.917543 0.199232 Tl\n0.047206 0.082457 0.800768 Tl\n0.784334 0.281691 0.599780 Tl\n0.215666 0.718309 0.400220 Tl\n0.780073 0.913609 0.405421 Tl\n0.219927 0.086391 0.594579 Tl\n0.778291 0.544228 0.203872 Tl\n0.221709 0.455772 0.796128 Tl\n0.621826 0.904330 0.611133 Tl\n0.378174 0.095670 0.388867 Tl\n0.610867 0.300014 0.808376 Tl\n0.389133 0.699986 0.191624 Tl\n0.588773 0.532973 0.400677 Tl\n0.411227 0.467027 0.599323 Tl\n0.419739 0.902379 0.799371 Tl\n0.580261 0.097621 0.200629 Tl\n0.392316 0.282016 0.001793 Tl\n0.607684 0.717984 0.998207 Tl\n0.225057 0.897542 0.992646 Tl\n0.774943 0.102458 0.007354 Tl\n0.936559 0.955996 0.598424 Se\n0.063441 0.044004 0.401576 Se\n0.930163 0.603730 0.420904 Se\n0.069837 0.396270 0.579096 Se\n0.926057 0.770802 0.980605 Se\n0.073943 0.229198 0.019395 Se\n0.909647 0.419481 0.820131 Se\n0.090353 0.580519 0.179869 Se\n0.754983 0.968335 0.806282 Se\n0.245017 0.031665 0.193718 Se\n0.744858 0.615105 0.620935 Se\n0.255142 0.384895 0.379065 Se\n0.552207 0.620032 0.802153 Se\n0.447793 0.379968 0.197847 Se\n0.289679 0.760866 0.603894 Se\n0.710321 0.239134 0.396106 Se\n0.274748 0.572431 0.996890 Se\n0.725252 0.427569 0.003110 Se\n0.095510 0.742798 0.778037 Se\n0.904490 0.257202 0.221963 Se\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Zr",
"Tl",
"Se"
],
"chemical_system": "Se-Tl-Zr",
"density": 7.240567264868067,
"density_atomic": 0.03204591986631767,
"volume": 1404.2349287435468,
"volume_molar": 18.792223113338242,
"formula_full": "Zr5 Tl20 Se20",
"formula_reduced": "Zr(TlSe)4",
"formula_anonymous": "AB4C4",
"energy": -202.10766527,
"energy_per_atom": -4.491281450444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.66766527,
"band_gap": 1.3253999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.397000Z",
"spacegroup": 2
},
{
"id": "mp-1247241",
"created_at": "2022-09-04T14:45:57.283667Z",
"structure_string": "Y2 Mg2 V2 S8\n1.0\n6.631750 0.002313 3.827710\n2.222649 6.155745 3.810584\n0.050787 0.014977 7.567369\nY Mg V S\n2 2 2 8\ndirect\n0.500004 0.500014 0.499979 Y\n0.999996 0.499988 0.500009 Y\n0.877066 0.873004 0.872861 Mg\n0.122935 0.126988 0.127143 Mg\n0.500004 0.499990 0.999999 V\n0.499990 0.000048 0.500023 V\n0.711570 0.754470 0.754263 S\n0.268707 0.231337 0.731172 S\n0.268776 0.731135 0.231456 S\n0.720281 0.245590 0.245635 S\n0.731209 0.268858 0.768533 S\n0.279721 0.754402 0.754354 S\n0.288433 0.245512 0.245744 S\n0.731311 0.768658 0.268832 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Y",
"Mg",
"V",
"S"
],
"chemical_system": "Mg-S-V-Y",
"density": 3.1587516119397137,
"density_atomic": 0.04553745006900743,
"volume": 307.4392610650005,
"volume_molar": 13.224589323455861,
"formula_full": "Y2 Mg2 V2 S8",
"formula_reduced": "YMgVS4",
"formula_anonymous": "ABCD4",
"energy": -90.84082721,
"energy_per_atom": -6.488630515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.81682721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.879000Z",
"spacegroup": 74
},
{
"id": "mp-551407",
"created_at": "2022-09-04T14:45:57.288086Z",
"structure_string": "Co2 Se2 O8\n1.0\n4.974526 -0.023426 0.002626\n-1.897687 4.599527 -0.003849\n-0.003966 0.003856 6.686472\nCo Se O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.651520 0.348532 0.250063 Se\n0.348480 0.651467 0.749937 Se\n0.758751 0.241310 0.460392 O\n0.241248 0.758690 0.539608 O\n0.758642 0.241512 0.039670 O\n0.241357 0.758488 0.960330 O\n0.220169 0.280302 0.749793 O\n0.779832 0.719697 0.250207 O\n0.719968 0.780326 0.749844 O\n0.280033 0.219674 0.250156 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Co",
"Se",
"O"
],
"chemical_system": "Co-O-Se",
"density": 4.39114763374195,
"density_atomic": 0.0785893457623171,
"volume": 152.6924532021476,
"volume_molar": 7.662795384775379,
"formula_full": "Co2 Se2 O8",
"formula_reduced": "CoSeO4",
"formula_anonymous": "ABC4",
"energy": -75.56502409000001,
"energy_per_atom": -6.297085340833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.79302409,
"band_gap": 1.3657,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.1e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.962000Z",
"spacegroup": 63
},
{
"id": "mp-557591",
"created_at": "2022-09-04T14:45:57.299471Z",
"structure_string": "Si24 O48\n1.0\n10.795491 0.000000 0.000000\n0.000000 10.795491 0.000000\n0.000000 0.000000 10.795491\nSi O\n24 48\ndirect\n0.250000 0.136956 0.363044 Si\n0.136956 0.363044 0.750000 Si\n0.863044 0.363044 0.250000 Si\n0.363044 0.750000 0.863044 Si\n0.250000 0.136956 0.636956 Si\n0.136956 0.363044 0.250000 Si\n0.363044 0.250000 0.863044 Si\n0.636956 0.250000 0.863044 Si\n0.363044 0.250000 0.136956 Si\n0.863044 0.363044 0.750000 Si\n0.136956 0.636956 0.750000 Si\n0.863044 0.636956 0.250000 Si\n0.750000 0.863044 0.363044 Si\n0.750000 0.136956 0.636956 Si\n0.136956 0.636956 0.250000 Si\n0.250000 0.863044 0.636956 Si\n0.636956 0.750000 0.136956 Si\n0.750000 0.136956 0.363044 Si\n0.750000 0.863044 0.636956 Si\n0.863044 0.636956 0.750000 Si\n0.363044 0.750000 0.136956 Si\n0.250000 0.863044 0.363044 Si\n0.636956 0.250000 0.136956 Si\n0.636956 0.750000 0.863044 Si\n0.350093 0.149907 0.750000 O\n0.850093 0.750000 0.350093 O\n0.649907 0.149907 0.750000 O\n0.500000 0.314959 0.148265 O\n0.350093 0.149907 0.250000 O\n0.000000 0.351735 0.814959 O\n0.000000 0.648265 0.814959 O\n0.500000 0.685041 0.851735 O\n0.750000 0.350093 0.149907 O\n0.649907 0.149907 0.250000 O\n0.350093 0.850093 0.750000 O\n0.350093 0.850093 0.250000 O\n0.185041 0.000000 0.351735 O\n0.351735 0.814959 0.000000 O\n0.250000 0.649907 0.850093 O\n0.314959 0.148265 0.500000 O\n0.000000 0.351735 0.185041 O\n0.649907 0.850093 0.250000 O\n0.851735 0.500000 0.314959 O\n0.351735 0.185041 0.000000 O\n0.500000 0.314959 0.851735 O\n0.850093 0.250000 0.649907 O\n0.850093 0.750000 0.649907 O\n0.685041 0.851735 0.500000 O\n0.500000 0.685041 0.148265 O\n0.149907 0.750000 0.649907 O\n0.148265 0.500000 0.685041 O\n0.750000 0.350093 0.850093 O\n0.648265 0.185041 0.000000 O\n0.648265 0.814959 0.000000 O\n0.750000 0.649907 0.149907 O\n0.314959 0.851735 0.500000 O\n0.000000 0.648265 0.185041 O\n0.685041 0.148265 0.500000 O\n0.149907 0.250000 0.350093 O\n0.814959 0.000000 0.351735 O\n0.250000 0.649907 0.149907 O\n0.149907 0.750000 0.350093 O\n0.750000 0.649907 0.850093 O\n0.185041 0.000000 0.648265 O\n0.649907 0.850093 0.750000 O\n0.250000 0.350093 0.850093 O\n0.814959 0.000000 0.648265 O\n0.851735 0.500000 0.685041 O\n0.148265 0.500000 0.314959 O\n0.149907 0.250000 0.649907 O\n0.850093 0.250000 0.350093 O\n0.250000 0.350093 0.149907 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.9032425830232869,
"density_atomic": 0.057227568962373375,
"volume": 1258.1348693553516,
"volume_molar": 10.523146219891858,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -598.21284139,
"energy_per_atom": -8.308511685972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.23684139,
"band_gap": 5.6246,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.532000Z",
"spacegroup": 223
},
{
"id": "mp-561870",
"created_at": "2022-09-04T14:45:57.312687Z",
"structure_string": "Sr8 Co4 Re4 O24\n1.0\n5.637018 -0.004423 -0.000813\n-0.004630 5.658809 -0.001393\n-0.001173 -0.005578 16.007004\nSr Co Re O\n8 4 4 24\ndirect\n0.479145 0.496664 0.374183 Sr\n0.480989 0.496660 0.874594 Sr\n0.018423 0.995792 0.125517 Sr\n0.018493 0.997355 0.624506 Sr\n0.980248 0.003983 0.375116 Sr\n0.982149 0.002757 0.875106 Sr\n0.520668 0.504461 0.125468 Sr\n0.517755 0.502477 0.625598 Sr\n0.000224 0.500606 0.749915 Co\n0.500324 0.999213 0.500149 Co\n0.999915 0.500118 0.250132 Co\n0.499980 0.999889 0.000154 Co\n0.500210 0.999877 0.249690 Re\n0.499753 0.999888 0.749796 Re\n0.000596 0.500181 0.000145 Re\n0.999370 0.500089 0.500361 Re\n0.283151 0.734389 0.236230 O\n0.282625 0.736390 0.735583 O\n0.783909 0.764183 0.013649 O\n0.783011 0.763322 0.514366 O\n0.216268 0.236855 0.486043 O\n0.216885 0.236407 0.986470 O\n0.716478 0.265864 0.263235 O\n0.716880 0.263213 0.764332 O\n0.766709 0.785642 0.235911 O\n0.764793 0.784699 0.736032 O\n0.233301 0.212887 0.263721 O\n0.234383 0.215133 0.763596 O\n0.265637 0.715617 0.014963 O\n0.264925 0.715553 0.514335 O\n0.733796 0.285044 0.485999 O\n0.735512 0.285124 0.985189 O\n0.507944 0.945199 0.368794 O\n0.504564 0.947169 0.869395 O\n0.494306 0.054044 0.130941 O\n0.494065 0.052009 0.630502 O\n0.995794 0.446130 0.119190 O\n0.993225 0.447988 0.619572 O\n0.006814 0.552441 0.380920 O\n0.006784 0.554689 0.880602 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Re",
"O"
],
"chemical_system": "Co-O-Re-Sr",
"density": 6.717249014302168,
"density_atomic": 0.07833859917310608,
"volume": 510.603973293055,
"volume_molar": 7.687322499465146,
"formula_full": "Sr8 Co4 Re4 O24",
"formula_reduced": "Sr2CoReO6",
"formula_anonymous": "ABC2D6",
"energy": -309.45640556,
"energy_per_atom": -7.736410139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.41640556,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2177175,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.390000Z",
"spacegroup": 14
},
{
"id": "mp-1219567",
"created_at": "2022-09-04T14:45:57.318623Z",
"structure_string": "Rb1 N3\n1.0\n0.000000 3.994961 0.000000\n0.115017 0.000000 4.466608\n4.466608 0.000000 0.115017\nRb N\n1 3\ndirect\n0.500000 0.502668 0.497332 Rb\n0.000000 0.019949 0.980051 N\n0.000000 0.998657 0.271273 N\n0.000000 0.728727 0.001343 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"N"
],
"chemical_system": "N-Rb",
"density": 2.6578955569883753,
"density_atomic": 0.050220361854243445,
"volume": 79.64896811395663,
"volume_molar": 11.991432434274964,
"formula_full": "Rb1 N3",
"formula_reduced": "RbN3",
"formula_anonymous": "AB3",
"energy": -24.45276903,
"energy_per_atom": -6.1131922575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.36976903,
"band_gap": 1.7845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.625000Z",
"spacegroup": 38
},
{
"id": "mp-1232071",
"created_at": "2022-09-04T14:45:57.320734Z",
"structure_string": "Nd16 Mg8 S32\n1.0\n7.814728 0.000000 0.000000\n0.000000 13.012565 0.000000\n0.000000 0.000000 13.055296\nNd Mg S\n16 8 32\ndirect\n0.885879 0.684254 0.109463 Nd\n0.114121 0.184254 0.890537 Nd\n0.885879 0.184254 0.390537 Nd\n0.114121 0.684254 0.609463 Nd\n0.384031 0.326132 0.126820 Nd\n0.615969 0.826132 0.873180 Nd\n0.384031 0.826132 0.373180 Nd\n0.615969 0.326132 0.626820 Nd\n0.630539 0.994147 0.134727 Nd\n0.369461 0.494147 0.865273 Nd\n0.630539 0.494147 0.365273 Nd\n0.369461 0.994147 0.634727 Nd\n0.130549 0.993142 0.135560 Nd\n0.869451 0.493142 0.864440 Nd\n0.130549 0.493142 0.364440 Nd\n0.869451 0.993142 0.635560 Nd\n0.385133 0.693083 0.111467 Mg\n0.614867 0.193083 0.888533 Mg\n0.385133 0.193083 0.388533 Mg\n0.614867 0.693083 0.611467 Mg\n0.879937 0.320161 0.125784 Mg\n0.120063 0.820161 0.874216 Mg\n0.879937 0.820161 0.374216 Mg\n0.120063 0.320161 0.625784 Mg\n0.881965 0.879273 0.010765 S\n0.118035 0.379273 0.989235 S\n0.881965 0.379273 0.489235 S\n0.118035 0.879273 0.510765 S\n0.382362 0.129085 0.028269 S\n0.617638 0.629085 0.971731 S\n0.382362 0.629085 0.471731 S\n0.617638 0.129085 0.528269 S\n0.372271 0.867085 0.025363 S\n0.627729 0.367085 0.974637 S\n0.372271 0.367085 0.474637 S\n0.627729 0.867085 0.525363 S\n0.873862 0.140145 0.046794 S\n0.126138 0.640145 0.953206 S\n0.873862 0.640145 0.453206 S\n0.126138 0.140145 0.546794 S\n0.880840 0.495519 0.209885 S\n0.119160 0.995519 0.790115 S\n0.880840 0.995519 0.290115 S\n0.119160 0.495519 0.709885 S\n0.381319 0.524363 0.210401 S\n0.618681 0.024363 0.789599 S\n0.381319 0.024363 0.289599 S\n0.618681 0.524363 0.710401 S\n0.132783 0.773882 0.232598 S\n0.867217 0.273882 0.767402 S\n0.132783 0.273882 0.267402 S\n0.867217 0.773882 0.732598 S\n0.635045 0.776731 0.232108 S\n0.364955 0.276731 0.767892 S\n0.635045 0.276731 0.267892 S\n0.364955 0.776731 0.732108 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Nd",
"Mg",
"S"
],
"chemical_system": "Mg-Nd-S",
"density": 4.413289580038809,
"density_atomic": 0.04218174341711174,
"volume": 1327.5885599665055,
"volume_molar": 14.276652106221423,
"formula_full": "Nd16 Mg8 S32",
"formula_reduced": "Nd2MgS4",
"formula_anonymous": "AB2C4",
"energy": -339.4258282,
"energy_per_atom": -6.0611755035714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.3298282,
"band_gap": 1.3695999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.416000Z",
"spacegroup": 29
},
{
"id": "mp-1094170",
"created_at": "2022-09-04T14:45:57.325881Z",
"structure_string": "La4 Mg2\n1.0\n1.822670 -9.274204 0.000000\n1.822670 9.274204 0.000000\n0.000000 0.000000 5.749656\nLa Mg\n4 2\ndirect\n0.444450 0.555550 0.250000 La\n0.775149 0.224851 0.250000 La\n0.224851 0.775149 0.750000 La\n0.555550 0.444450 0.750000 La\n0.111123 0.888877 0.250000 Mg\n0.888877 0.111123 0.750000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.161740717200402,
"density_atomic": 0.03086701996890305,
"volume": 194.38222433019754,
"volume_molar": 19.50995193597244,
"formula_full": "La4 Mg2",
"formula_reduced": "La2Mg",
"formula_anonymous": "AB2",
"energy": -22.81092744,
"energy_per_atom": -3.80182124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.81092744,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.657000Z",
"spacegroup": 63
},
{
"id": "mp-764102",
"created_at": "2022-09-04T14:45:57.328802Z",
"structure_string": "Li6 Fe4 Si4 O16\n1.0\n-0.025993 -0.009988 5.169994\n-0.004392 6.614981 -0.013235\n-10.565885 0.007733 0.049035\nLi Fe Si O\n6 4 4 16\ndirect\n0.635433 0.247209 0.911988 Li\n0.234880 0.997124 0.839356 Li\n0.756144 0.497181 0.659881 Li\n0.641069 0.254733 0.421333 Li\n0.234334 0.501851 0.345332 Li\n0.757843 0.999661 0.157144 Li\n0.234495 0.519757 0.821058 Fe\n0.746433 0.990435 0.667943 Fe\n0.246122 0.990889 0.332201 Fe\n0.755630 0.513680 0.163467 Fe\n0.748374 0.749010 0.911173 Si\n0.254175 0.240689 0.592273 Si\n0.745489 0.748385 0.413058 Si\n0.252296 0.258925 0.091465 Si\n0.205504 0.256786 0.940366 O\n0.059151 0.757747 0.886830 O\n0.619558 0.957139 0.853317 O\n0.635803 0.537044 0.847984 O\n0.131948 0.044782 0.661534 O\n0.131407 0.448924 0.647014 O\n0.575262 0.244650 0.602049 O\n0.687523 0.738273 0.561349 O\n0.207467 0.231410 0.432239 O\n0.056397 0.758073 0.374444 O\n0.632535 0.542219 0.338158 O\n0.617585 0.954133 0.342695 O\n0.113072 0.449278 0.167384 O\n0.143415 0.054531 0.165505 O\n0.574404 0.270820 0.113669 O\n0.689459 0.744721 0.067771 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.910624237980786,
"density_atomic": 0.08302497701133543,
"volume": 361.3370467528595,
"volume_molar": 7.253408524494737,
"formula_full": "Li6 Fe4 Si4 O16",
"formula_reduced": "Li3Fe2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -221.11459145,
"energy_per_atom": -7.370486381666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.09859145,
"band_gap": 0.5410999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.711000Z",
"spacegroup": 1
}
]
}