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=10263",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=10261",
"results": [
{
"id": "mp-1232226",
"created_at": "2022-09-04T14:39:19.881173Z",
"structure_string": "Mg6 Sc6 S18\n1.0\n6.450910 0.000000 0.000000\n-3.225455 5.586652 0.000000\n0.000000 0.000000 17.549880\nMg Sc S\n6 6 18\ndirect\n0.000000 0.000000 0.150293 Mg\n0.000000 0.000000 0.849707 Mg\n0.666667 0.333333 0.483626 Mg\n0.666667 0.333333 0.183040 Mg\n0.333333 0.666667 0.816960 Mg\n0.333333 0.666667 0.516374 Mg\n0.000000 0.000000 0.341194 Sc\n0.000000 0.000000 0.658806 Sc\n0.666667 0.333333 0.674527 Sc\n0.666667 0.333333 0.992139 Sc\n0.333333 0.666667 0.007861 Sc\n0.333333 0.666667 0.325473 Sc\n0.976983 0.325594 0.582961 S\n0.023017 0.674406 0.417039 S\n0.674406 0.651389 0.582961 S\n0.325594 0.348611 0.417039 S\n0.348611 0.023017 0.582961 S\n0.651389 0.976983 0.417039 S\n0.643650 0.658927 0.916294 S\n0.689684 0.007739 0.750372 S\n0.341073 0.984722 0.916294 S\n0.992261 0.681944 0.750372 S\n0.015278 0.356350 0.916294 S\n0.318056 0.310316 0.750372 S\n0.310316 0.992261 0.249628 S\n0.356350 0.341073 0.083706 S\n0.007739 0.318056 0.249628 S\n0.658927 0.015278 0.083706 S\n0.681944 0.689684 0.249628 S\n0.984722 0.643650 0.083706 S\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Mg",
"Sc",
"S"
],
"chemical_system": "Mg-S-Sc",
"density": 2.606368895450113,
"density_atomic": 0.047432334621897596,
"volume": 632.4799367170557,
"volume_molar": 12.69627735595334,
"formula_full": "Mg6 Sc6 S18",
"formula_reduced": "MgScS3",
"formula_anonymous": "ABC3",
"energy": -169.57524321,
"energy_per_atom": -5.652508107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.52124321,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4823792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.609000Z",
"spacegroup": 148
},
{
"id": "mp-569309",
"created_at": "2022-09-04T14:39:19.881872Z",
"structure_string": "Rb6 Mn6 Cl18\n1.0\n3.616786 -6.264457 0.000000\n3.616786 6.264457 0.000000\n0.000000 0.000000 17.974335\nRb Mn Cl\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Rb\n0.333333 0.666667 0.416683 Rb\n0.666667 0.333333 0.583317 Rb\n0.000000 0.000000 0.750000 Rb\n0.666667 0.333333 0.916683 Rb\n0.333333 0.666667 0.083317 Rb\n0.333333 0.666667 0.661352 Mn\n0.666667 0.333333 0.161352 Mn\n0.333333 0.666667 0.838648 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.338648 Mn\n0.000000 0.000000 0.500000 Mn\n0.165526 0.834474 0.917800 Cl\n0.165526 0.331052 0.582200 Cl\n0.834474 0.165526 0.082200 Cl\n0.016619 0.508309 0.750000 Cl\n0.668948 0.834474 0.582200 Cl\n0.508309 0.491691 0.250000 Cl\n0.834474 0.668948 0.417800 Cl\n0.331052 0.165526 0.082200 Cl\n0.331052 0.165526 0.417800 Cl\n0.983381 0.491691 0.250000 Cl\n0.491691 0.983381 0.750000 Cl\n0.834474 0.668948 0.082200 Cl\n0.834474 0.165526 0.417800 Cl\n0.668948 0.834474 0.917800 Cl\n0.491691 0.508309 0.750000 Cl\n0.165526 0.331052 0.917800 Cl\n0.165526 0.834474 0.582200 Cl\n0.508309 0.016619 0.250000 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Cl"
],
"chemical_system": "Cl-Mn-Rb",
"density": 3.0185235164023414,
"density_atomic": 0.03683258348535624,
"volume": 814.4962194120128,
"volume_molar": 16.350036272623285,
"formula_full": "Rb6 Mn6 Cl18",
"formula_reduced": "RbMnCl3",
"formula_anonymous": "ABC3",
"energy": -148.84033566,
"energy_per_atom": -4.961344522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.78833566,
"band_gap": 1.3345000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0030527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.493000Z",
"spacegroup": 194
},
{
"id": "mp-17045",
"created_at": "2022-09-04T14:39:19.884538Z",
"structure_string": "Hf6 Rh10\n1.0\n4.302740 0.000000 0.000000\n0.000000 5.617735 0.000000\n0.000000 0.000000 10.922352\nHf Rh\n6 10\ndirect\n0.500000 0.156307 0.645518 Hf\n0.500000 0.843693 0.354482 Hf\n0.500000 0.656307 0.854482 Hf\n0.500000 0.343693 0.145518 Hf\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.182725 0.892717 Rh\n0.500000 0.817275 0.107283 Rh\n0.500000 0.682725 0.607283 Rh\n0.500000 0.317275 0.392717 Rh\n0.000000 0.398875 0.742106 Rh\n0.000000 0.601125 0.257894 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.101125 0.242106 Rh\n0.000000 0.898875 0.757894 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Hf",
"Rh"
],
"chemical_system": "Hf-Rh",
"density": 13.208236506384356,
"density_atomic": 0.06060346578753203,
"volume": 264.01130351346484,
"volume_molar": 9.9369576999323,
"formula_full": "Hf6 Rh10",
"formula_reduced": "Hf3Rh5",
"formula_anonymous": "A3B5",
"energy": -148.03138826,
"energy_per_atom": -9.25196176625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.03138826,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.117000Z",
"spacegroup": 55
},
{
"id": "mp-19361",
"created_at": "2022-09-04T14:39:19.892160Z",
"structure_string": "Cr4 S6 O24\n1.0\n-7.324236 -0.000007 3.869104\n4.684048 -6.831836 0.000012\n7.325136 0.000639 4.999597\nCr S O\n4 6 24\ndirect\n0.348392 0.651612 0.045175 Cr\n0.855358 0.144643 0.566079 Cr\n0.651616 0.348390 0.954840 Cr\n0.144646 0.855352 0.433931 Cr\n0.458630 0.961592 0.248586 S\n0.751548 0.541369 0.248588 S\n0.038406 0.248450 0.248588 S\n0.541368 0.038409 0.751411 S\n0.248452 0.458634 0.751409 S\n0.961593 0.751550 0.751410 S\n0.826888 0.545910 0.797767 O\n0.516789 0.173111 0.797766 O\n0.454090 0.483211 0.797768 O\n0.173113 0.454093 0.202227 O\n0.483207 0.826888 0.202228 O\n0.545907 0.516792 0.202227 O\n0.877296 0.883537 0.732099 O\n0.738340 0.122703 0.732099 O\n0.116464 0.261660 0.732100 O\n0.122702 0.116464 0.267896 O\n0.883535 0.738342 0.267895 O\n0.261657 0.877299 0.267896 O\n0.796610 0.390337 0.420998 O\n0.609663 0.985275 0.420998 O\n0.014726 0.203390 0.420998 O\n0.203392 0.609659 0.579004 O\n0.390340 0.014728 0.579004 O\n0.985271 0.796607 0.579003 O\n0.784700 0.524726 0.105674 O\n0.475273 0.154297 0.105675 O\n0.845702 0.215299 0.105675 O\n0.215304 0.475278 0.894329 O\n0.524722 0.845700 0.894328 O\n0.154300 0.784696 0.894328 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-S",
"density": 2.9347423946742985,
"density_atomic": 0.07660980687949062,
"volume": 443.8074103682699,
"volume_molar": 7.86079616343766,
"formula_full": "Cr4 S6 O24",
"formula_reduced": "Cr2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -250.67314934,
"energy_per_atom": -7.372739686470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.18914934,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.736000Z",
"spacegroup": 148
},
{
"id": "mp-759387",
"created_at": "2022-09-04T14:39:19.896658Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.297245 0.000000 0.000000\n-0.011656 9.076135 0.000000\n-0.151883 -0.009332 10.186192\nLi Fe B O\n3 8 8 24\ndirect\n0.347918 0.000423 0.904913 Li\n0.148399 0.491567 0.662746 Li\n0.147228 0.515511 0.172071 Li\n0.839921 0.169344 0.877796 Fe\n0.161135 0.155710 0.622850 Fe\n0.659651 0.326665 0.132804 Fe\n0.354993 0.336446 0.382705 Fe\n0.658458 0.674213 0.630609 Fe\n0.834555 0.829679 0.370709 Fe\n0.347496 0.658815 0.885884 Fe\n0.165261 0.849570 0.133190 Fe\n0.844950 0.161285 0.375384 B\n0.668578 0.337626 0.635091 B\n0.178320 0.180718 0.116242 B\n0.332868 0.322043 0.871194 B\n0.656228 0.656191 0.133489 B\n0.328381 0.675266 0.379305 B\n0.845967 0.841745 0.873590 B\n0.163020 0.824525 0.628036 B\n0.737541 0.026557 0.369286 O\n0.926912 0.195929 0.071138 O\n0.299395 0.051658 0.103417 O\n0.810048 0.215277 0.678508 O\n0.717183 0.282791 0.322960 O\n0.206558 0.189007 0.833544 O\n0.081348 0.184693 0.436199 O\n0.571602 0.303076 0.928926 O\n0.780548 0.472930 0.630680 O\n0.414552 0.318451 0.599075 O\n0.293214 0.309746 0.164340 O\n0.783461 0.523189 0.129335 O\n0.227827 0.453561 0.850204 O\n0.713759 0.719659 0.824424 O\n0.572775 0.694128 0.433705 O\n0.230553 0.539083 0.363278 O\n0.401938 0.663558 0.095582 O\n0.921007 0.809041 0.575291 O\n0.787007 0.780303 0.176636 O\n0.293259 0.695614 0.662695 O\n0.196224 0.801494 0.341682 O\n0.715376 0.974700 0.878675 O\n0.094488 0.833183 0.915085 O\n0.265505 0.960654 0.648136 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1806455646155407,
"density_atomic": 0.08780223902154331,
"volume": 489.7369415539556,
"volume_molar": 6.858755342813521,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.55151076,
"energy_per_atom": -7.96631420372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.01551076,
"band_gap": 1.1158,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0352025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.836000Z",
"spacegroup": 1
},
{
"id": "mp-1248937",
"created_at": "2022-09-04T14:39:19.916392Z",
"structure_string": "Y4 Si2 Sb2 W13 O28\n1.0\n5.770038 0.519248 1.218594\n2.582263 9.469558 0.362104\n-0.508849 -0.011235 12.969359\nY Si Sb W O\n4 2 2 13 28\ndirect\n0.019994 0.671958 0.429185 Y\n0.547688 0.321745 0.425278 Y\n0.980006 0.328042 0.570815 Y\n0.452312 0.678255 0.574722 Y\n0.159479 0.289360 0.004322 Si\n0.840521 0.710640 0.995678 Si\n0.887417 0.950378 0.270736 Sb\n0.112583 0.049622 0.729264 Sb\n0.878387 0.643022 0.726559 W\n0.584267 0.342929 0.146714 W\n0.429455 0.372839 0.736344 W\n0.121613 0.356978 0.273441 W\n0.415733 0.657071 0.853286 W\n0.275905 0.996367 0.420536 W\n0.108798 0.684131 0.163707 W\n0.000000 0.000000 0.000000 W\n0.474283 0.992184 0.154748 W\n0.891202 0.315869 0.836293 W\n0.570545 0.627161 0.263656 W\n0.525717 0.007816 0.845252 W\n0.724095 0.003633 0.579464 W\n0.746095 0.383225 0.268881 O\n0.146177 0.402627 0.428568 O\n0.859896 0.335266 0.004875 O\n0.273550 0.107894 0.008124 O\n0.853823 0.597373 0.571432 O\n0.253905 0.616775 0.731119 O\n0.910852 0.141517 0.483471 O\n0.089148 0.858483 0.516529 O\n0.726450 0.892106 0.991876 O\n0.181072 0.906285 0.133199 O\n0.220913 0.361182 0.101701 O\n0.945611 0.589795 0.282039 O\n0.593946 0.861445 0.490050 O\n0.659474 0.127814 0.096422 O\n0.747723 0.671465 0.113278 O\n0.140104 0.664734 0.995125 O\n0.340526 0.872186 0.903578 O\n0.818928 0.093715 0.866801 O\n0.406054 0.138555 0.509950 O\n0.271619 0.126803 0.288020 O\n0.728381 0.873197 0.711980 O\n0.252277 0.328535 0.886722 O\n0.547474 0.142074 0.710925 O\n0.570062 0.410793 0.578477 O\n0.779087 0.638818 0.898299 O\n0.452526 0.857926 0.289075 O\n0.054389 0.410205 0.717961 O\n0.429938 0.589207 0.421523 O\n",
"nsites": 49,
"nelements": 5,
"elements": [
"Y",
"Si",
"Sb",
"W",
"O"
],
"chemical_system": "O-Sb-Si-W-Y",
"density": 8.32207515639251,
"density_atomic": 0.07029961984607784,
"volume": 697.0165714592241,
"volume_molar": 8.566391643632747,
"formula_full": "Y4 Si2 Sb2 W13 O28",
"formula_reduced": "Y4Si2Sb2W13O28",
"formula_anonymous": "A2B2C4D13E28",
"energy": -439.22801246,
"energy_per_atom": -8.963836988979592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.29801246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9994399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.007000Z",
"spacegroup": 2
},
{
"id": "mp-1184900",
"created_at": "2022-09-04T14:39:19.919401Z",
"structure_string": "K3 Dy1\n1.0\n-2.912462 2.912462 6.644916\n2.912462 -2.912462 6.644916\n2.912462 2.912462 -6.644916\nK Dy\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Dy"
],
"chemical_system": "Dy-K",
"density": 2.060719447139384,
"density_atomic": 0.01774148504040833,
"volume": 225.46026958225465,
"volume_molar": 33.9438369802971,
"formula_full": "K3 Dy1",
"formula_reduced": "K3Dy",
"formula_anonymous": "AB3",
"energy": -5.58359638,
"energy_per_atom": -1.395899095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.58359638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4174315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.292000Z",
"spacegroup": 139
},
{
"id": "mp-2670",
"created_at": "2022-09-04T14:39:19.921591Z",
"structure_string": "Nb6 Ga2\n1.0\n5.189021 0.000000 0.000000\n0.000000 5.189021 0.000000\n0.000000 0.000000 5.189021\nNb Ga\n6 2\ndirect\n0.000000 0.500000 0.750000 Nb\n0.500000 0.250000 0.000000 Nb\n0.750000 0.000000 0.500000 Nb\n0.000000 0.500000 0.250000 Nb\n0.500000 0.750000 0.000000 Nb\n0.250000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nb",
"Ga"
],
"chemical_system": "Ga-Nb",
"density": 8.28234811962253,
"density_atomic": 0.05725767407687805,
"volume": 139.71926259628808,
"volume_molar": 10.517613327978122,
"formula_full": "Nb6 Ga2",
"formula_reduced": "Nb3Ga",
"formula_anonymous": "AB3",
"energy": -68.03986833,
"energy_per_atom": -8.50498354125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.03986833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.830000Z",
"spacegroup": 223
},
{
"id": "mp-1100764",
"created_at": "2022-09-04T14:39:19.922438Z",
"structure_string": "Ni3 Ag1\n1.0\n-1.841233 1.841233 3.685645\n1.841233 -1.841233 3.685645\n1.841233 1.841233 -3.685645\nNi Ag\n3 1\ndirect\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Ag"
],
"chemical_system": "Ag-Ni",
"density": 9.43403601969119,
"density_atomic": 0.08003298185885023,
"volume": 49.9793948331774,
"volume_molar": 7.524573769625276,
"formula_full": "Ni3 Ag1",
"formula_reduced": "Ni3Ag",
"formula_anonymous": "AB3",
"energy": -19.24012047,
"energy_per_atom": -4.8100301175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.24012047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3421464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.672000Z",
"spacegroup": 139
},
{
"id": "mp-18292",
"created_at": "2022-09-04T14:39:19.927031Z",
"structure_string": "La8 Mn2 S12 O2\n1.0\n4.754027 -8.234217 0.000000\n4.754027 8.234217 0.000000\n0.000000 0.000000 6.865941\nLa Mn S O\n8 2 12 2\ndirect\n0.666667 0.333333 0.714874 La\n0.333333 0.666667 0.214874 La\n0.197273 0.802727 0.682985 La\n0.394546 0.197273 0.182985 La\n0.802727 0.605454 0.182985 La\n0.197273 0.394546 0.682985 La\n0.605454 0.802727 0.682985 La\n0.802727 0.197273 0.182985 La\n0.000000 0.000000 0.484487 Mn\n0.000000 0.000000 0.984487 Mn\n0.530862 0.061725 0.460864 S\n0.469138 0.938275 0.960864 S\n0.061725 0.530862 0.960864 S\n0.530862 0.469138 0.460864 S\n0.876490 0.123510 0.785240 S\n0.752981 0.876490 0.285240 S\n0.123510 0.247019 0.285240 S\n0.876490 0.752981 0.785240 S\n0.469138 0.530862 0.960864 S\n0.938275 0.469138 0.460864 S\n0.123510 0.876490 0.285240 S\n0.247019 0.123510 0.785240 S\n0.333333 0.666667 0.560845 O\n0.666667 0.333333 0.060845 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Mn",
"S",
"O"
],
"chemical_system": "La-Mn-O-S",
"density": 5.0596690136963485,
"density_atomic": 0.044647508332732906,
"volume": 537.5439950901946,
"volume_molar": 13.488190013024587,
"formula_full": "La8 Mn2 S12 O2",
"formula_reduced": "La4MnS6O",
"formula_anonymous": "ABC4D6",
"energy": -176.41848146,
"energy_per_atom": -7.350770060833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.67248146,
"band_gap": 1.9661,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.625000Z",
"spacegroup": 186
},
{
"id": "mp-1103307",
"created_at": "2022-09-04T14:39:20.003037Z",
"structure_string": "Ca4 Pt4 Pb4\n1.0\n0.000000 -4.772544 0.000000\n-7.362064 0.000000 0.000000\n0.000000 0.000000 -8.333345\nCa Pt Pb\n4 4 4\ndirect\n0.750000 0.519739 0.192468 Ca\n0.750000 0.019739 0.307532 Ca\n0.250000 0.480261 0.807532 Ca\n0.250000 0.980261 0.692468 Ca\n0.750000 0.273220 0.598645 Pt\n0.750000 0.773220 0.901355 Pt\n0.250000 0.726780 0.401355 Pt\n0.250000 0.226780 0.098645 Pt\n0.750000 0.171194 0.923379 Pb\n0.750000 0.671194 0.576621 Pb\n0.250000 0.828806 0.076621 Pb\n0.250000 0.328806 0.423379 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Pt",
"Pb"
],
"chemical_system": "Ca-Pb-Pt",
"density": 10.035014634762575,
"density_atomic": 0.0409838123618785,
"volume": 292.79852967416764,
"volume_molar": 14.693949666823954,
"formula_full": "Ca4 Pt4 Pb4",
"formula_reduced": "CaPtPb",
"formula_anonymous": "ABC",
"energy": -55.39375919999999,
"energy_per_atom": -4.6161465999999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.39375919999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016969,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.942000Z",
"spacegroup": 62
},
{
"id": "mp-1362071",
"created_at": "2022-09-04T14:39:19.898644Z",
"structure_string": "Ca6 Ga4 Fe4 O20\n1.0\n5.499737 0.000000 0.000000\n0.000000 5.814263 0.000000\n0.000000 5.439678 13.920340\nCa Ga Fe O\n6 4 4 20\ndirect\n0.730162 0.068546 0.885711 Ca\n0.771252 0.936691 0.111133 Ca\n0.766296 0.621472 0.407469 Ca\n0.228748 0.936691 0.611133 Ca\n0.233704 0.621472 0.907469 Ca\n0.269838 0.068546 0.385711 Ca\n0.812787 0.335791 0.248464 Ga\n0.187213 0.335791 0.748464 Ga\n0.307456 0.654070 0.246033 Ga\n0.692544 0.654070 0.746033 Ga\n0.739481 0.502816 0.005299 Fe\n0.746870 0.011981 0.502587 Fe\n0.260519 0.502816 0.505299 Fe\n0.253130 0.011981 0.002587 Fe\n0.853459 0.372277 0.752827 O\n0.026994 0.735222 0.514195 O\n0.973006 0.735222 0.014195 O\n0.729572 0.294644 0.136477 O\n0.494388 0.766343 0.015248 O\n0.512823 0.279530 0.978409 O\n0.505612 0.766343 0.515248 O\n0.278515 0.063060 0.857841 O\n0.346068 0.622454 0.752822 O\n0.146541 0.372277 0.252827 O\n0.487177 0.279530 0.478409 O\n0.770320 0.700255 0.861817 O\n0.721485 0.063060 0.357841 O\n0.653932 0.622454 0.252822 O\n0.999856 0.245371 0.476429 O\n0.270428 0.294644 0.636477 O\n0.214358 0.924661 0.139149 O\n0.000144 0.245371 0.976429 O\n0.785642 0.924661 0.639149 O\n0.229680 0.700255 0.361817 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Ca",
"Ga",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Ga-O",
"density": 3.964466782744614,
"density_atomic": 0.07638225570584573,
"volume": 445.12956164762613,
"volume_molar": 7.88421434317383,
"formula_full": "Ca6 Ga4 Fe4 O20",
"formula_reduced": "Ca3Ga2(FeO5)2",
"formula_anonymous": "A2B2C3D10",
"energy": -235.66524195,
"energy_per_atom": -6.931330645588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.90124195,
"band_gap": 0.0798000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0029784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.681000Z",
"spacegroup": 7
}
]
}