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=is_theoretical&page=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=47",
"results": [
{
"id": "mp-541732",
"created_at": "2022-09-04T14:45:16.010982Z",
"structure_string": "Al6 Pb10 F38\n1.0\n-7.184880 7.184880 3.789691\n7.184880 -7.184880 3.789691\n7.184880 7.184880 -3.789691\nAl Pb F\n6 10 38\ndirect\n0.859511 0.359511 0.177984 Al\n0.359511 0.181527 0.500000 Al\n0.681527 0.859511 0.500000 Al\n0.181527 0.681527 0.822016 Al\n0.816743 0.816743 0.000000 Al\n0.316743 0.316743 0.000000 Al\n0.553106 0.254509 0.848508 Pb\n0.254509 0.406001 0.701403 Pb\n0.704598 0.553106 0.298597 Pb\n0.406001 0.704598 0.151492 Pb\n0.204598 0.906001 0.151492 Pb\n0.754509 0.053106 0.848508 Pb\n0.053106 0.204598 0.298597 Pb\n0.906001 0.754509 0.701403 Pb\n0.861549 0.361549 0.500000 Pb\n0.361549 0.861549 0.500000 Pb\n0.060959 0.423813 0.139542 F\n0.423813 0.284270 0.362854 F\n0.921416 0.060959 0.637146 F\n0.284270 0.921416 0.860458 F\n0.421416 0.784270 0.860458 F\n0.923813 0.560959 0.139542 F\n0.560959 0.421416 0.637146 F\n0.784270 0.923813 0.362854 F\n0.666225 0.291580 0.235994 F\n0.291580 0.055586 0.625355 F\n0.430231 0.666225 0.374645 F\n0.055586 0.430231 0.764006 F\n0.930231 0.555586 0.764006 F\n0.791580 0.166225 0.235994 F\n0.166225 0.930231 0.374645 F\n0.555586 0.791580 0.625355 F\n0.032165 0.532165 0.345875 F\n0.532165 0.186290 0.500000 F\n0.686290 0.032165 0.500000 F\n0.186290 0.686290 0.654125 F\n0.701017 0.201017 0.009785 F\n0.201017 0.191232 0.500000 F\n0.691232 0.701017 0.500000 F\n0.191232 0.691232 0.990215 F\n0.571582 0.571582 0.000000 F\n0.071582 0.071582 0.000000 F\n0.378192 0.439043 0.167122 F\n0.439043 0.271921 0.060852 F\n0.211070 0.378192 0.939148 F\n0.271921 0.211070 0.832878 F\n0.711070 0.771921 0.832878 F\n0.939043 0.878192 0.167122 F\n0.878192 0.711070 0.939148 F\n0.771921 0.939043 0.060852 F\n0.603496 0.103496 0.730508 F\n0.103496 0.372988 0.500000 F\n0.872988 0.603496 0.500000 F\n0.372988 0.872988 0.269492 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.272281016381319,
"density_atomic": 0.06900664767956773,
"volume": 782.5333039035445,
"volume_molar": 8.726899454620376,
"formula_full": "Al6 Pb10 F38",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -305.84395624,
"energy_per_atom": -5.663776967407408,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.28795624,
"band_gap": 5.137600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.771000Z",
"spacegroup": 108
},
{
"id": "mp-24096",
"created_at": "2022-09-04T14:45:16.808289Z",
"structure_string": "Nd1 H2\n1.0\n0.000000 2.748909 2.748909\n2.748909 0.000000 2.748909\n2.748909 2.748909 0.000000\nNd H\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Nd",
"H"
],
"chemical_system": "H-Nd",
"density": 5.845979476221894,
"density_atomic": 0.07221213236109846,
"volume": 41.5442655120393,
"volume_molar": 8.339513822810472,
"formula_full": "Nd1 H2",
"formula_reduced": "NdH2",
"formula_anonymous": "AB2",
"energy": -13.777063429999998,
"energy_per_atom": -4.592354476666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.419063429999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.915000Z",
"spacegroup": 225
},
{
"id": "mp-7821",
"created_at": "2022-09-04T14:45:16.845754Z",
"structure_string": "V2 Sb2\n1.0\n2.070029 -3.585395 0.000000\n2.070029 3.585395 0.000000\n0.000000 0.000000 5.590919\nV Sb\n2 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Sb"
],
"chemical_system": "Sb-V",
"density": 6.911122143682212,
"density_atomic": 0.048198481626610216,
"volume": 82.99016618381633,
"volume_molar": 12.49446156136835,
"formula_full": "V2 Sb2",
"formula_reduced": "VSb",
"formula_anonymous": "AB",
"energy": -26.82790008,
"energy_per_atom": -6.70697502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.44390008,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8983961,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.859000Z",
"spacegroup": 194
},
{
"id": "mp-1196738",
"created_at": "2022-09-04T14:45:16.830178Z",
"structure_string": "La2 Pb16 N14 O66\n1.0\n14.794349 6.114650 0.000000\n-14.794349 6.114650 0.000000\n0.000000 3.424024 9.098803\nLa Pb N O\n2 16 14 66\ndirect\n0.923213 0.174260 0.813588 La\n0.174260 0.923213 0.313588 La\n0.218453 0.496063 0.474149 Pb\n0.496063 0.218453 0.974149 Pb\n0.615948 0.893280 0.744554 Pb\n0.893280 0.615948 0.244554 Pb\n0.817741 0.855243 0.848851 Pb\n0.855243 0.817741 0.348851 Pb\n0.614287 0.835986 0.141515 Pb\n0.835986 0.614287 0.641515 Pb\n0.219800 0.453704 0.848967 Pb\n0.453704 0.219800 0.348967 Pb\n0.006728 0.473897 0.783854 Pb\n0.473897 0.006728 0.283854 Pb\n0.220252 0.263138 0.574373 Pb\n0.263138 0.220252 0.074373 Pb\n0.910869 0.289910 0.163741 Pb\n0.289910 0.910869 0.663741 Pb\n0.682329 0.615099 0.124504 N\n0.615099 0.682329 0.624504 N\n0.998060 0.115998 0.326103 N\n0.115998 0.998060 0.826103 N\n0.018446 0.485676 0.372627 N\n0.485676 0.018446 0.872627 N\n0.713996 0.001212 0.370294 N\n0.001212 0.713996 0.870294 N\n0.459866 0.358749 0.686534 N\n0.358749 0.459866 0.186534 N\n0.731248 0.341356 0.595146 N\n0.341356 0.731248 0.095146 N\n0.362907 0.758720 0.614326 N\n0.758720 0.362907 0.114326 N\n0.821119 0.966211 0.992398 O\n0.966211 0.821119 0.492398 O\n0.091224 0.473154 0.969608 O\n0.473154 0.091224 0.469608 O\n0.629648 0.787190 0.928472 O\n0.787190 0.629648 0.428472 O\n0.017162 0.271030 0.008049 O\n0.271030 0.017162 0.508049 O\n0.717877 0.032492 0.236794 O\n0.032492 0.717877 0.736794 O\n0.875388 0.269382 0.938428 O\n0.269382 0.875388 0.438428 O\n0.291075 0.439047 0.622674 O\n0.439047 0.291075 0.122674 O\n0.684437 0.984057 0.929904 O\n0.984057 0.684437 0.429904 O\n0.816581 0.991438 0.721308 O\n0.991438 0.816581 0.221308 O\n0.820174 0.196102 0.664433 O\n0.196102 0.820174 0.164433 O\n0.094465 0.286605 0.554365 O\n0.286605 0.094465 0.054365 O\n0.110725 0.222960 0.796080 O\n0.222960 0.110725 0.296080 O\n0.955320 0.480765 0.302597 O\n0.480765 0.955320 0.802597 O\n0.033883 0.416915 0.361637 O\n0.416915 0.033883 0.861637 O\n0.650196 0.593652 0.012229 O\n0.593652 0.650196 0.512229 O\n0.660396 0.535709 0.221168 O\n0.535709 0.660396 0.721168 O\n0.739837 0.721931 0.139229 O\n0.721931 0.739837 0.639229 O\n0.995706 0.062071 0.436463 O\n0.062071 0.995706 0.936463 O\n0.010565 0.097603 0.204539 O\n0.097603 0.010565 0.704539 O\n0.987651 0.185726 0.334362 O\n0.185726 0.987651 0.834362 O\n0.692153 0.908341 0.416512 O\n0.908341 0.692153 0.916512 O\n0.732734 0.066263 0.447990 O\n0.066263 0.732734 0.947990 O\n0.067411 0.553615 0.451912 O\n0.553615 0.067411 0.951912 O\n0.101949 0.422768 0.708379 O\n0.422768 0.101949 0.208379 O\n0.493595 0.390396 0.549345 O\n0.390396 0.493595 0.049345 O\n0.535772 0.399054 0.756922 O\n0.399054 0.535772 0.256922 O\n0.342751 0.281960 0.760124 O\n0.281960 0.342751 0.260124 O\n0.705173 0.248465 0.583251 O\n0.248465 0.705173 0.083251 O\n0.700450 0.380948 0.519410 O\n0.380948 0.700450 0.019410 O\n0.787447 0.395432 0.684200 O\n0.395432 0.787447 0.184200 O\n0.456218 0.872367 0.537657 O\n0.872367 0.456218 0.037657 O\n0.375593 0.688821 0.639235 O\n0.688821 0.375593 0.139235 O\n0.256531 0.714590 0.667632 O\n0.714590 0.256531 0.167632 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"La",
"Pb",
"N",
"O"
],
"chemical_system": "La-N-O-Pb",
"density": 4.887277480029481,
"density_atomic": 0.0595311613695351,
"volume": 1646.196676588796,
"volume_molar": 10.115947045981557,
"formula_full": "La2 Pb16 N14 O66",
"formula_reduced": "LaPb8N7O33",
"formula_anonymous": "AB7C8D33",
"energy": -603.20541171,
"energy_per_atom": -6.155157262346939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.86341171,
"band_gap": 0.0014999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0140891,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.491000Z",
"spacegroup": 9
},
{
"id": "mp-8504",
"created_at": "2022-09-04T14:45:17.070612Z",
"structure_string": "Yb6 Te3 O18\n1.0\n4.664686 -8.079473 0.000000\n4.664686 8.079473 0.000000\n0.000000 0.000000 5.257446\nYb Te O\n6 3 18\ndirect\n0.715983 0.715983 0.500000 Yb\n0.000000 0.284017 0.500000 Yb\n0.284017 0.000000 0.500000 Yb\n0.370366 0.370366 0.000000 Yb\n0.000000 0.629634 0.000000 Yb\n0.629634 0.000000 0.000000 Yb\n0.666667 0.333333 0.508567 Te\n0.333333 0.666667 0.491433 Te\n0.000000 0.000000 0.000000 Te\n0.751591 0.219685 0.710093 O\n0.780315 0.531906 0.710093 O\n0.468094 0.248409 0.710093 O\n0.531906 0.780315 0.289907 O\n0.248409 0.468094 0.289907 O\n0.219685 0.751591 0.289907 O\n0.582444 0.445746 0.297320 O\n0.554254 0.136698 0.297320 O\n0.863302 0.417556 0.297320 O\n0.083028 0.886021 0.793377 O\n0.113979 0.197007 0.793377 O\n0.802993 0.916972 0.793377 O\n0.197007 0.113979 0.206623 O\n0.916972 0.802993 0.206623 O\n0.886021 0.083028 0.206623 O\n0.445746 0.582444 0.702680 O\n0.417556 0.863302 0.702680 O\n0.136698 0.554254 0.702680 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Yb",
"Te",
"O"
],
"chemical_system": "O-Te-Yb",
"density": 7.16124142682474,
"density_atomic": 0.06813237043561349,
"volume": 396.2874009427804,
"volume_molar": 8.838883369970297,
"formula_full": "Yb6 Te3 O18",
"formula_reduced": "Yb2TeO6",
"formula_anonymous": "AB2C6",
"energy": -170.49339463,
"energy_per_atom": -6.314570171481482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.12739463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0175026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.069000Z",
"spacegroup": 150
},
{
"id": "mp-1078973",
"created_at": "2022-09-04T14:45:17.075040Z",
"structure_string": "Sr2 In4 P4\n1.0\n2.076333 -3.596314 0.000000\n2.076333 3.596314 0.000000\n0.000000 0.000000 18.038509\nSr In P\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.171888 In\n0.333333 0.666667 0.828112 In\n0.333333 0.666667 0.671888 In\n0.666667 0.333333 0.328112 In\n0.333333 0.666667 0.108425 P\n0.666667 0.333333 0.891575 P\n0.666667 0.333333 0.608425 P\n0.333333 0.666667 0.391575 P\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"In",
"P"
],
"chemical_system": "In-P-Sr",
"density": 4.674834221628704,
"density_atomic": 0.03712058029561192,
"volume": 269.39234032346513,
"volume_molar": 16.22318593093731,
"formula_full": "Sr2 In4 P4",
"formula_reduced": "Sr(InP)2",
"formula_anonymous": "AB2C2",
"energy": -41.91463969,
"energy_per_atom": -4.191463969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.91463969,
"band_gap": 0.1833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004892,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.895000Z",
"spacegroup": 194
},
{
"id": "mp-1178771",
"created_at": "2022-09-04T14:45:17.380019Z",
"structure_string": "Y1 Cu1 W2 O8\n1.0\n5.143037 0.000000 0.000000\n-2.448215 5.565449 0.000000\n-0.186452 -2.248569 5.687279\nY Cu W O\n1 1 2 8\ndirect\n0.377863 0.901440 0.278474 Y\n0.864256 0.894321 0.770142 Cu\n0.124995 0.412215 0.610029 W\n0.625834 0.389315 0.945028 W\n0.908482 0.601537 0.751252 O\n0.401499 0.591056 0.949810 O\n0.356131 0.650707 0.496947 O\n0.890251 0.638200 0.203976 O\n0.840067 0.198081 0.800075 O\n0.398055 0.153583 0.061835 O\n0.350793 0.211490 0.605741 O\n0.865776 0.161956 0.348190 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Y",
"Cu",
"W",
"O"
],
"chemical_system": "Cu-O-W-Y",
"density": 6.611269406797073,
"density_atomic": 0.07371516738967623,
"volume": 162.788750604948,
"volume_molar": 8.169473085729434,
"formula_full": "Y1 Cu1 W2 O8",
"formula_reduced": "YCu(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -104.56886992,
"energy_per_atom": -8.714072493333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.19686992,
"band_gap": 1.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.576000Z",
"spacegroup": 1
},
{
"id": "mp-16234",
"created_at": "2022-09-04T14:45:17.100309Z",
"structure_string": "Cs2 Ag6 Se4\n1.0\n2.246080 8.461657 0.000000\n-2.246080 8.461657 0.000000\n0.000000 3.600555 8.640135\nCs Ag Se\n2 6 4\ndirect\n0.863080 0.863080 0.047981 Cs\n0.136920 0.136920 0.952019 Cs\n0.311602 0.311602 0.436985 Ag\n0.942154 0.942154 0.403459 Ag\n0.589852 0.589852 0.363685 Ag\n0.410148 0.410148 0.636315 Ag\n0.057846 0.057846 0.596541 Ag\n0.688398 0.688398 0.563015 Ag\n0.478409 0.478409 0.229467 Se\n0.521591 0.521591 0.770533 Se\n0.806067 0.806067 0.684293 Se\n0.193933 0.193933 0.315707 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"Se"
],
"chemical_system": "Ag-Cs-Se",
"density": 6.213272204598857,
"density_atomic": 0.036538446998334806,
"volume": 328.4211833236066,
"volume_molar": 16.481654954504364,
"formula_full": "Cs2 Ag6 Se4",
"formula_reduced": "CsAg3Se2",
"formula_anonymous": "AB2C3",
"energy": -39.81738024,
"energy_per_atom": -3.31811502,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.92938024,
"band_gap": 0.1917999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.87e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.402000Z",
"spacegroup": 12
},
{
"id": "mp-570102",
"created_at": "2022-09-04T14:45:17.484948Z",
"structure_string": "Ho2 Si2 Ru4 C2\n1.0\n1.894855 -5.576166 0.000000\n1.894855 5.576166 0.000000\n0.000000 0.000000 7.149072\nHo Si Ru C\n2 2 4 2\ndirect\n0.546682 0.453318 0.250000 Ho\n0.453318 0.546682 0.750000 Ho\n0.268420 0.731580 0.250000 Si\n0.731580 0.268420 0.750000 Si\n0.836158 0.163842 0.443247 Ru\n0.163842 0.836158 0.943247 Ru\n0.163842 0.836158 0.556753 Ru\n0.836158 0.163842 0.056753 Ru\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ho",
"Si",
"Ru",
"C"
],
"chemical_system": "C-Ho-Ru-Si",
"density": 8.950757901163362,
"density_atomic": 0.06619248066873913,
"volume": 151.07456162649487,
"volume_molar": 9.097922753700468,
"formula_full": "Ho2 Si2 Ru4 C2",
"formula_reduced": "HoSiRu2C",
"formula_anonymous": "ABCD2",
"energy": -81.57156487,
"energy_per_atom": -8.157156487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.71356487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.281000Z",
"spacegroup": 63
},
{
"id": "mp-1191827",
"created_at": "2022-09-04T14:45:17.489091Z",
"structure_string": "Tb6 Al4 Ni12\n1.0\n-4.472685 4.472685 4.472685\n4.472685 -4.472685 4.472685\n4.472685 4.472685 -4.472685\nTb Al Ni\n6 4 12\ndirect\n0.705940 0.705940 0.000000 Tb\n0.294060 0.000000 0.294060 Tb\n0.000000 0.294060 0.294060 Tb\n0.294060 0.294060 0.000000 Tb\n0.705940 0.000000 0.705940 Tb\n0.000000 0.705940 0.705940 Tb\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.333337 0.333337 0.666673 Ni\n0.666663 0.000000 0.333337 Ni\n0.000000 0.666663 0.333337 Ni\n0.666663 0.333337 0.000000 Ni\n0.333337 0.666673 0.333337 Ni\n0.000000 0.333337 0.666663 Ni\n0.333337 0.666663 0.000000 Ni\n0.333337 0.000000 0.666663 Ni\n0.666673 0.333337 0.333337 Ni\n0.666663 0.666663 0.333327 Ni\n0.666663 0.333327 0.666663 Ni\n0.333327 0.666663 0.666663 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Tb",
"density": 8.192669721760664,
"density_atomic": 0.061469226834864,
"volume": 357.90266337825614,
"volume_molar": 9.797000987467072,
"formula_full": "Tb6 Al4 Ni12",
"formula_reduced": "Tb3(AlNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -124.31441625,
"energy_per_atom": -5.650655284090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.31441625,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.025537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.993000Z",
"spacegroup": 229
},
{
"id": "mp-23140",
"created_at": "2022-09-04T14:45:16.034339Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.265918 0.000000 0.000000\n0.000000 7.882773 0.000000\n0.000000 0.000000 8.791262\nAg Hg S I\n4 4 4 4\ndirect\n0.094143 0.172082 0.393416 Ag\n0.594143 0.327918 0.606584 Ag\n0.405857 0.827918 0.893416 Ag\n0.905857 0.672082 0.106584 Ag\n0.249849 0.266554 0.988372 Hg\n0.250151 0.733446 0.488373 Hg\n0.750151 0.766554 0.511628 Hg\n0.749849 0.233446 0.011628 Hg\n0.001788 0.356159 0.149912 S\n0.498212 0.643841 0.649912 S\n0.998212 0.856159 0.350088 S\n0.501788 0.143841 0.850088 S\n0.007331 0.877801 0.860757 I\n0.507331 0.622199 0.139243 I\n0.492669 0.122199 0.360757 I\n0.992669 0.377801 0.639243 I\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"S",
"I"
],
"chemical_system": "Ag-Hg-I-S",
"density": 6.165989351059106,
"density_atomic": 0.031776001458853446,
"volume": 503.5246495918721,
"volume_molar": 18.951851974824564,
"formula_full": "Ag4 Hg4 S4 I4",
"formula_reduced": "AgHgSI",
"formula_anonymous": "ABCD",
"energy": -42.07899422,
"energy_per_atom": -2.62993713875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.55099422,
"band_gap": 1.3584,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0031902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.168000Z",
"spacegroup": 19
},
{
"id": "mp-1102184",
"created_at": "2022-09-04T14:45:20.296712Z",
"structure_string": "Sc4 Ga4 Pt4\n1.0\n4.346709 0.000000 0.000000\n0.000000 6.507396 0.000000\n0.000000 0.000000 7.531895\nSc Ga Pt\n4 4 4\ndirect\n0.250000 0.022995 0.312816 Sc\n0.250000 0.522995 0.187184 Sc\n0.750000 0.977005 0.687184 Sc\n0.750000 0.477005 0.812816 Sc\n0.250000 0.160625 0.936756 Ga\n0.250000 0.660625 0.563244 Ga\n0.750000 0.839375 0.063244 Ga\n0.750000 0.339375 0.436756 Ga\n0.250000 0.262186 0.611676 Pt\n0.250000 0.762186 0.888324 Pt\n0.750000 0.737814 0.388324 Pt\n0.750000 0.237814 0.111676 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt-Sc",
"density": 9.657538490783732,
"density_atomic": 0.056326035771560784,
"volume": 213.04534991008265,
"volume_molar": 10.691575711849758,
"formula_full": "Sc4 Ga4 Pt4",
"formula_reduced": "ScGaPt",
"formula_anonymous": "ABC",
"energy": -74.34394472,
"energy_per_atom": -6.195328726666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.34394472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.603000Z",
"spacegroup": 62
}
]
}