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=created_at&page=12167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=12165",
"results": [
{
"id": "mp-1221067",
"created_at": "2022-09-04T14:48:30.446772Z",
"structure_string": "Na1 Ce1 S2\n1.0\n4.085330 0.000000 0.000000\n0.000000 4.085330 0.000000\n0.000000 0.000000 5.596556\nNa Ce S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Ce",
"S"
],
"chemical_system": "Ce-Na-S",
"density": 4.039714304956736,
"density_atomic": 0.04282376539595849,
"volume": 93.40607868119653,
"volume_molar": 14.062613841445017,
"formula_full": "Na1 Ce1 S2",
"formula_reduced": "NaCeS2",
"formula_anonymous": "ABC2",
"energy": -23.23831069,
"energy_per_atom": -5.8095776725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.23231069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9264007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.640000Z",
"spacegroup": 123
},
{
"id": "mp-555269",
"created_at": "2022-09-04T14:48:30.449297Z",
"structure_string": "Ag12 Sb4 S12\n1.0\n16.013594 0.000000 0.000000\n0.000000 6.400638 0.000000\n0.000000 3.126643 6.272732\nAg Sb S\n12 4 12\ndirect\n0.811074 0.710589 0.056984 Ag\n0.742992 0.310965 0.472946 Ag\n0.311074 0.789411 0.943016 Ag\n0.902057 0.467866 0.589685 Ag\n0.242992 0.189035 0.527054 Ag\n0.597943 0.967866 0.589685 Ag\n0.188926 0.289411 0.943016 Ag\n0.257008 0.689035 0.527054 Ag\n0.097943 0.532134 0.410315 Ag\n0.402057 0.032134 0.410315 Ag\n0.688926 0.210589 0.056984 Ag\n0.757008 0.810965 0.472946 Ag\n0.551883 0.672715 0.193161 Sb\n0.051883 0.827285 0.806839 Sb\n0.448117 0.327285 0.806839 Sb\n0.948117 0.172715 0.193161 Sb\n0.057419 0.231297 0.780736 S\n0.442581 0.731297 0.780736 S\n0.557419 0.268703 0.219264 S\n0.167106 0.625523 0.057111 S\n0.636644 0.555731 0.529111 S\n0.136644 0.944269 0.470889 S\n0.942581 0.768703 0.219264 S\n0.363356 0.444269 0.470889 S\n0.863356 0.055731 0.529111 S\n0.667106 0.874477 0.942889 S\n0.332894 0.125523 0.057111 S\n0.832894 0.374477 0.942889 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"Sb",
"S"
],
"chemical_system": "Ag-S-Sb",
"density": 5.594825372210646,
"density_atomic": 0.04355010630686039,
"volume": 642.9375809718563,
"volume_molar": 13.828073616094343,
"formula_full": "Ag12 Sb4 S12",
"formula_reduced": "Ag3SbS3",
"formula_anonymous": "AB3C3",
"energy": -109.92252356,
"energy_per_atom": -3.925804412857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.88652356,
"band_gap": 1.5142000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:00.811000Z",
"spacegroup": 14
},
{
"id": "mp-1095542",
"created_at": "2022-09-04T14:48:30.450028Z",
"structure_string": "Rb2 Li4 O6\n1.0\n5.750777 0.000000 0.000000\n0.000000 6.070239 0.000000\n0.000000 2.153891 5.694283\nRb Li O\n2 4 6\ndirect\n0.250000 0.844484 0.278380 Rb\n0.750000 0.155516 0.721620 Rb\n0.993294 0.349227 0.185426 Li\n0.493294 0.650773 0.814574 Li\n0.006706 0.650773 0.814574 Li\n0.506706 0.349227 0.185426 Li\n0.250000 0.429604 0.968560 O\n0.750000 0.570396 0.031440 O\n0.250000 0.868630 0.797906 O\n0.750000 0.131370 0.202094 O\n0.250000 0.333727 0.384488 O\n0.750000 0.666273 0.615512 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Rb",
"Li",
"O"
],
"chemical_system": "Li-O-Rb",
"density": 2.4617954997299734,
"density_atomic": 0.06036842994882213,
"volume": 198.7793952927566,
"volume_molar": 9.975645822005514,
"formula_full": "Rb2 Li4 O6",
"formula_reduced": "RbLi2O3",
"formula_anonymous": "AB2C3",
"energy": -53.54887888,
"energy_per_atom": -4.462406573333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.42687887999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:58.651000Z",
"spacegroup": 11
},
{
"id": "mp-559316",
"created_at": "2022-09-04T14:48:30.457334Z",
"structure_string": "Cs4 V4 S8 O32\n1.0\n4.979061 -0.000009 -0.000097\n-2.489718 4.312027 9.003273\n2.489393 -12.936693 9.003475\nCs V S O\n4 4 8 32\ndirect\n0.750001 0.249999 0.749997 Cs\n0.500001 0.500002 0.499999 Cs\n0.999999 0.000000 0.000003 Cs\n0.250001 0.750000 0.250000 Cs\n0.875057 0.625045 0.874952 V\n0.625060 0.875040 0.624961 V\n0.124954 0.374960 0.125039 V\n0.374919 0.124949 0.375052 V\n0.505779 0.850678 0.839116 S\n0.255777 0.100679 0.589123 S\n0.755771 0.600658 0.089111 S\n0.005820 0.350710 0.339081 S\n0.994214 0.649316 0.660896 S\n0.744193 0.899292 0.410893 S\n0.244206 0.399320 0.910911 S\n0.494240 0.149345 0.160868 S\n0.546428 0.972601 0.879757 O\n0.296434 0.222598 0.629756 O\n0.796441 0.722607 0.129759 O\n0.046405 0.472615 0.379751 O\n0.953571 0.527394 0.620244 O\n0.703595 0.777397 0.370244 O\n0.203575 0.277388 0.870248 O\n0.453555 0.027403 0.120240 O\n0.739889 0.703224 0.662771 O\n0.489918 0.953193 0.412773 O\n0.989900 0.453223 0.912768 O\n0.239898 0.203228 0.162761 O\n0.463958 0.884953 0.749058 O\n0.213959 0.134976 0.499069 O\n0.713977 0.634957 0.999058 O\n0.963964 0.384946 0.249058 O\n0.760093 0.796779 0.837230 O\n0.510107 0.046781 0.587235 O\n0.010106 0.546769 0.087239 O\n0.260093 0.296803 0.337220 O\n0.248562 0.755211 0.610781 O\n0.998589 0.005227 0.360781 O\n0.498564 0.505212 0.860786 O\n0.748542 0.255204 0.110780 O\n0.036038 0.615044 0.750933 O\n0.786049 0.865039 0.500937 O\n0.286012 0.365056 0.000948 O\n0.536044 0.115031 0.250941 O\n0.251440 0.744787 0.889218 O\n0.001442 0.994788 0.639223 O\n0.501455 0.494795 0.139217 O\n0.751406 0.244776 0.389214 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"V",
"S",
"O"
],
"chemical_system": "Cs-O-S-V",
"density": 3.2296762445932443,
"density_atomic": 0.062077677389456874,
"volume": 773.2248050915675,
"volume_molar": 9.70097628205205,
"formula_full": "Cs4 V4 S8 O32",
"formula_reduced": "CsV(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -336.58501158,
"energy_per_atom": -7.01218774125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.80101158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.254000Z",
"spacegroup": 147
},
{
"id": "mp-865998",
"created_at": "2022-09-04T14:48:30.466759Z",
"structure_string": "Hf1 Ga1 Ir2\n1.0\n0.000000 3.179861 3.179861\n3.179861 0.000000 3.179861\n3.179861 3.179861 0.000000\nHf Ga Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Ga",
"Ir"
],
"chemical_system": "Ga-Hf-Ir",
"density": 16.336392000360316,
"density_atomic": 0.06220217730943532,
"volume": 64.30643062703929,
"volume_molar": 9.681559425230143,
"formula_full": "Hf1 Ga1 Ir2",
"formula_reduced": "HfGaIr2",
"formula_anonymous": "ABC2",
"energy": -33.55602625,
"energy_per_atom": -8.3890065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.55602625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6730572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:53.453000Z",
"spacegroup": 225
},
{
"id": "mp-1210376",
"created_at": "2022-09-04T14:48:30.470703Z",
"structure_string": "Ni4 C8 O24\n1.0\n6.310321 0.000000 0.000000\n-3.155160 5.395171 0.000000\n0.000000 0.000000 18.980815\nNi C O\n4 8 24\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.250000 Ni\n0.500000 0.000000 0.750000 Ni\n0.000000 0.000000 0.159809 C\n0.000000 0.000000 0.840191 C\n0.000000 0.000000 0.340191 C\n0.000000 0.000000 0.659809 C\n0.500000 0.500000 0.409781 C\n0.500000 0.500000 0.590219 C\n0.000000 0.500000 0.090219 C\n0.000000 0.500000 0.909781 C\n0.328001 0.176679 0.000000 O\n0.671999 0.823321 0.000000 O\n0.848678 0.176679 0.500000 O\n0.151322 0.823321 0.500000 O\n0.311858 0.495713 0.410153 O\n0.688142 0.504287 0.589847 O\n0.688142 0.504287 0.410153 O\n0.183854 0.495713 0.089847 O\n0.311858 0.495713 0.589847 O\n0.816146 0.504287 0.910153 O\n0.816146 0.504287 0.089847 O\n0.183854 0.495713 0.910153 O\n0.183884 0.995436 0.160226 O\n0.816116 0.004564 0.839774 O\n0.816116 0.004564 0.160226 O\n0.811552 0.995436 0.339774 O\n0.183884 0.995436 0.839774 O\n0.188448 0.004564 0.660226 O\n0.188448 0.004564 0.339774 O\n0.811552 0.995436 0.660226 O\n0.338233 0.676466 0.250000 O\n0.661767 0.323534 0.750000 O\n0.661767 0.323534 0.250000 O\n0.338233 0.676466 0.750000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ni",
"C",
"O"
],
"chemical_system": "C-Ni-O",
"density": 1.8369161708208435,
"density_atomic": 0.055709720341778,
"volume": 646.206798008332,
"volume_molar": 10.809856382430732,
"formula_full": "Ni4 C8 O24",
"formula_reduced": "Ni(CO3)2",
"formula_anonymous": "AB2C6",
"energy": -250.16148395,
"energy_per_atom": -6.948930109722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.50948395,
"band_gap": 0.5402999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:51.753000Z",
"spacegroup": 66
},
{
"id": "mp-570262",
"created_at": "2022-09-04T14:48:30.471359Z",
"structure_string": "Cs6 Zn2 Cl10\n1.0\n-4.706591 4.706591 7.381454\n4.706591 -4.706591 7.381454\n4.706591 4.706591 -7.381454\nCs Zn Cl\n6 2 10\ndirect\n0.165866 0.665866 0.831732 Cs\n0.334134 0.165866 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.834134 0.334134 0.168268 Cs\n0.750000 0.750000 0.000000 Cs\n0.665866 0.834134 0.500000 Cs\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.980560 0.203748 0.500000 Cl\n0.703748 0.480560 0.500000 Cl\n0.019440 0.796252 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.203748 0.703748 0.223188 Cl\n0.796252 0.296252 0.776812 Cl\n0.480560 0.980560 0.776812 Cl\n0.296252 0.519440 0.500000 Cl\n0.519440 0.019440 0.223188 Cl\n0.500000 0.500000 0.000000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Zn",
"Cl"
],
"chemical_system": "Cl-Cs-Zn",
"density": 3.256767005143976,
"density_atomic": 0.0275205859333294,
"volume": 654.055841819876,
"volume_molar": 21.882313024108825,
"formula_full": "Cs6 Zn2 Cl10",
"formula_reduced": "Cs3ZnCl5",
"formula_anonymous": "AB3C5",
"energy": -64.04099769999999,
"energy_per_atom": -3.5578332055555553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.90099769999999,
"band_gap": 4.2844,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:59.179000Z",
"spacegroup": 140
},
{
"id": "mp-1195532",
"created_at": "2022-09-04T14:48:30.479564Z",
"structure_string": "Na4 Tm4 B4 Te2 O20\n1.0\n-6.141012 0.000000 1.520702\n-0.017962 0.000000 -6.729989\n0.000000 -9.935263 0.000000\nNa Tm B Te O\n4 4 4 2 20\ndirect\n0.416540 0.332609 0.111070 Na\n0.583460 0.167391 0.611070 Na\n0.583460 0.667391 0.888930 Na\n0.416540 0.832609 0.388930 Na\n0.872743 0.476306 0.334520 Tm\n0.127257 0.023694 0.834520 Tm\n0.127257 0.523694 0.665480 Tm\n0.872743 0.976306 0.165480 Tm\n0.663220 0.126618 0.900047 B\n0.336780 0.373382 0.400047 B\n0.336780 0.873382 0.099953 B\n0.663220 0.626618 0.599953 B\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.522386 0.446806 0.329079 O\n0.477614 0.053194 0.829079 O\n0.477614 0.553194 0.670921 O\n0.522386 0.946806 0.170921 O\n0.001192 0.319925 0.152147 O\n0.998808 0.180075 0.652147 O\n0.998808 0.680075 0.847853 O\n0.001192 0.819925 0.347853 O\n0.708450 0.337274 0.936554 O\n0.291550 0.162726 0.436554 O\n0.291550 0.662726 0.063446 O\n0.708450 0.837274 0.563446 O\n0.196331 0.491345 0.437908 O\n0.803669 0.008655 0.937908 O\n0.803669 0.508655 0.562092 O\n0.196331 0.991345 0.062092 O\n0.162738 0.362866 0.882496 O\n0.837262 0.137134 0.382496 O\n0.837262 0.637134 0.117504 O\n0.162738 0.862866 0.617504 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Na",
"Tm",
"B",
"Te",
"O"
],
"chemical_system": "B-Na-O-Te-Tm",
"density": 5.601854227589242,
"density_atomic": 0.08274815370200483,
"volume": 410.8853005040068,
"volume_molar": 7.277673870147141,
"formula_full": "Na4 Tm4 B4 Te2 O20",
"formula_reduced": "Na2Tm2B2TeO10",
"formula_anonymous": "AB2C2D2E10",
"energy": -252.76567249,
"energy_per_atom": -7.434284484999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.02567249,
"band_gap": 3.1794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:43.741000Z",
"spacegroup": 14
},
{
"id": "mp-757273",
"created_at": "2022-09-04T14:48:30.480160Z",
"structure_string": "Li4 Si12 Ni6 O32\n1.0\n6.898547 0.000000 0.000000\n1.351190 9.552744 0.000000\n3.393491 1.461653 9.300055\nLi Si Ni O\n4 12 6 32\ndirect\n0.890661 0.884149 0.467526 Li\n0.840677 0.584344 0.799823 Li\n0.159323 0.415656 0.200177 Li\n0.109339 0.115851 0.532474 Li\n0.994889 0.861859 0.762750 Si\n0.543942 0.864353 0.770864 Si\n0.212898 0.675501 0.948828 Si\n0.259834 0.617168 0.350656 Si\n0.650519 0.603855 0.123938 Si\n0.793101 0.607667 0.378937 Si\n0.206899 0.392333 0.621063 Si\n0.349481 0.396145 0.876062 Si\n0.740166 0.382832 0.649344 Si\n0.787102 0.324499 0.051172 Si\n0.456058 0.135647 0.229136 Si\n0.005111 0.138141 0.237250 Si\n0.423811 0.865143 0.472287 Ni\n0.848700 0.891145 0.097662 Ni\n0.351820 0.883036 0.107632 Ni\n0.648180 0.116964 0.892368 Ni\n0.151300 0.108855 0.902338 Ni\n0.576189 0.134857 0.527713 Ni\n0.939514 0.977040 0.874950 O\n0.443923 0.975251 0.886039 O\n0.134445 0.915489 0.601534 O\n0.532473 0.930157 0.614297 O\n0.789559 0.809201 0.743012 O\n0.068964 0.707480 0.843278 O\n0.276044 0.784122 0.345624 O\n0.442529 0.713351 0.840796 O\n0.650864 0.769919 0.064881 O\n0.720418 0.773179 0.384250 O\n0.126961 0.765318 0.079199 O\n0.236434 0.501271 0.998926 O\n0.226760 0.445785 0.760165 O\n0.040445 0.569663 0.353985 O\n0.411722 0.561782 0.200843 O\n0.316543 0.508078 0.481317 O\n0.683457 0.491922 0.518683 O\n0.588278 0.438218 0.799157 O\n0.959555 0.430337 0.646015 O\n0.773240 0.554215 0.239835 O\n0.763566 0.498729 0.001074 O\n0.873039 0.234682 0.920801 O\n0.279582 0.226821 0.615750 O\n0.349136 0.230081 0.935119 O\n0.557471 0.286649 0.159204 O\n0.723956 0.215878 0.654376 O\n0.931036 0.292520 0.156722 O\n0.210441 0.190799 0.256988 O\n0.467527 0.069843 0.385703 O\n0.865555 0.084511 0.398466 O\n0.556077 0.024749 0.113961 O\n0.060486 0.022960 0.125050 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.3297021288395707,
"density_atomic": 0.08810944709080101,
"volume": 612.8741217085429,
"volume_molar": 6.834841164981883,
"formula_full": "Li4 Si12 Ni6 O32",
"formula_reduced": "Li2Si6Ni3O16",
"formula_anonymous": "A2B3C6D16",
"energy": -408.92412956,
"energy_per_atom": -7.5726690659259255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.69412956,
"band_gap": 3.411,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.674000Z",
"spacegroup": 2
},
{
"id": "mp-1172462",
"created_at": "2022-09-04T14:48:30.481406Z",
"structure_string": "Cr8 Si12 O48\n1.0\n-5.806157 5.806157 5.806157\n5.806157 -5.806157 5.806157\n5.806157 5.806157 -5.806157\nCr Si O\n8 12 48\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.584976 0.899011 0.392303 O\n0.392303 0.584976 0.899011 O\n0.307327 0.314034 0.915024 O\n0.493292 0.600989 0.185966 O\n0.314034 0.899011 0.006708 O\n0.107697 0.006708 0.192673 O\n0.392303 0.307327 0.493292 O\n0.899011 0.392303 0.584976 O\n0.185966 0.192673 0.584976 O\n0.493292 0.392303 0.307327 O\n0.899011 0.006708 0.314034 O\n0.600989 0.915024 0.107697 O\n0.915024 0.107697 0.600989 O\n0.307327 0.493292 0.392303 O\n0.584976 0.185966 0.192673 O\n0.192673 0.584976 0.185966 O\n0.006708 0.314034 0.899011 O\n0.915024 0.307327 0.314034 O\n0.006708 0.192673 0.107697 O\n0.814034 0.807327 0.415024 O\n0.185966 0.493292 0.600989 O\n0.600989 0.185966 0.493292 O\n0.192673 0.107697 0.006708 O\n0.107697 0.600989 0.915024 O\n0.415024 0.100989 0.607697 O\n0.607697 0.415024 0.100989 O\n0.692673 0.685966 0.084976 O\n0.506708 0.399011 0.814034 O\n0.685966 0.100989 0.993292 O\n0.892303 0.993292 0.807327 O\n0.607697 0.692673 0.506708 O\n0.100989 0.607697 0.415024 O\n0.892303 0.399011 0.084976 O\n0.807327 0.892303 0.993292 O\n0.399011 0.814034 0.506708 O\n0.685966 0.084976 0.692673 O\n0.814034 0.506708 0.399011 O\n0.993292 0.807327 0.892303 O\n0.084976 0.692673 0.685966 O\n0.993292 0.685966 0.100989 O\n0.807327 0.415024 0.814034 O\n0.415024 0.814034 0.807327 O\n0.692673 0.506708 0.607697 O\n0.084976 0.892303 0.399011 O\n0.399011 0.084976 0.892303 O\n0.100989 0.993292 0.685966 O\n0.506708 0.607697 0.692673 O\n0.314034 0.915024 0.307327 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si",
"density": 3.225836018048561,
"density_atomic": 0.08685255444062652,
"volume": 782.9360971355844,
"volume_molar": 6.933752033875767,
"formula_full": "Cr8 Si12 O48",
"formula_reduced": "Cr2(SiO4)3",
"formula_anonymous": "A2B3C12",
"energy": -520.86918778,
"energy_per_atom": -7.659840996764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.90118778,
"band_gap": 0.5603,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.581000Z",
"spacegroup": 230
},
{
"id": "mp-1206474",
"created_at": "2022-09-04T14:48:30.485270Z",
"structure_string": "Pr2 I2 O1\n1.0\n4.388034 0.000000 0.000000\n0.000000 4.388034 0.000000\n0.000000 0.000000 14.678452\nPr I O\n2 2 1\ndirect\n0.500000 0.500000 0.147467 Pr\n0.500000 0.500000 0.852533 Pr\n0.500000 0.500000 0.649993 I\n0.500000 0.500000 0.350007 I\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pr",
"I",
"O"
],
"chemical_system": "I-O-Pr",
"density": 3.2409456065648095,
"density_atomic": 0.017690893962577156,
"volume": 282.6312797180779,
"volume_molar": 34.04090699282396,
"formula_full": "Pr2 I2 O1",
"formula_reduced": "Pr2I2O",
"formula_anonymous": "AB2C2",
"energy": -23.32486703,
"energy_per_atom": -4.664973406,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.87986703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6070596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:59.527000Z",
"spacegroup": 123
},
{
"id": "mp-1018128",
"created_at": "2022-09-04T14:48:30.488783Z",
"structure_string": "Sc1 Ag2\n1.0\n-1.790626 1.790626 4.483095\n1.790626 -1.790626 4.483095\n1.790626 1.790626 -4.483095\nSc Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.665396 0.665396 0.000000 Ag\n0.334604 0.334604 0.000000 Ag\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sc",
"Ag"
],
"chemical_system": "Ag-Sc",
"density": 7.528866830966736,
"density_atomic": 0.05217633249772856,
"volume": 57.49733368343974,
"volume_molar": 11.541901225545447,
"formula_full": "Sc1 Ag2",
"formula_reduced": "ScAg2",
"formula_anonymous": "AB2",
"energy": -12.90401464,
"energy_per_atom": -4.3013382133333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.90401464,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:56.005000Z",
"spacegroup": 139
}
]
}