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_gap_direct&page=12169",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12167",
"results": [
{
"id": "mp-34563",
"created_at": "2022-09-04T14:48:21.284229Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n-3.038958 3.064101 4.207451\n3.038958 -3.064101 4.207451\n3.038958 3.064101 -4.207451\nMn Cu O\n4 2 8\ndirect\n0.880245 0.130245 0.750000 Mn\n0.119755 0.869755 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.255514 0.730253 0.974739 O\n0.251818 0.731918 0.519901 O\n0.255514 0.280776 0.525261 O\n0.287983 0.268082 0.019901 O\n0.712017 0.731918 0.980099 O\n0.748182 0.268082 0.480099 O\n0.744486 0.719224 0.474739 O\n0.744486 0.269747 0.025261 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.031401721216833,
"density_atomic": 0.0893349097415699,
"volume": 156.71365248478477,
"volume_molar": 6.741083387693554,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -107.26898045,
"energy_per_atom": -7.662070032142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.10098045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0012295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.144000Z",
"spacegroup": 74
},
{
"id": "mp-849621",
"created_at": "2022-09-04T14:48:21.289122Z",
"structure_string": "Li6 Mn8 P16 O56\n1.0\n9.762951 -0.065277 0.086118\n0.063659 9.760659 0.001858\n-2.281928 0.010883 11.019717\nLi Mn P O\n6 8 16 56\ndirect\n0.410918 0.594146 0.979002 Li\n0.334949 0.909945 0.458517 Li\n0.393809 0.215937 0.548188 Li\n0.910853 0.905978 0.979032 Li\n0.835232 0.589903 0.458560 Li\n0.893773 0.283700 0.548465 Li\n0.202791 0.924740 0.673622 Mn\n0.253543 0.212976 0.826745 Mn\n0.216434 0.728776 0.164232 Mn\n0.305476 0.432470 0.334987 Mn\n0.702600 0.574703 0.673202 Mn\n0.753330 0.286836 0.826681 Mn\n0.716208 0.771405 0.163918 Mn\n0.805760 0.067986 0.335108 Mn\n0.022677 0.443911 0.755902 P\n0.114537 0.713546 0.882556 P\n0.065067 0.931723 0.244992 P\n0.133781 0.153864 0.423843 P\n0.379794 0.639682 0.572990 P\n0.429447 0.422890 0.760369 P\n0.522685 0.055627 0.755627 P\n0.380062 0.213658 0.121170 P\n0.614661 0.785979 0.882096 P\n0.469935 0.938110 0.241492 P\n0.564965 0.568666 0.245143 P\n0.633696 0.346642 0.424236 P\n0.880068 0.860279 0.573058 P\n0.929656 0.076927 0.760470 P\n0.879913 0.286603 0.121197 P\n0.969866 0.562290 0.241348 P\n0.021167 0.418003 0.625273 O\n0.037396 0.859022 0.568402 O\n0.080393 0.087409 0.735893 O\n0.106063 0.340860 0.847172 O\n0.096338 0.588223 0.787657 O\n0.192586 0.821576 0.820222 O\n0.217771 0.661247 0.998395 O\n0.020840 0.246005 0.091651 O\n0.126496 0.078137 0.294000 O\n0.068495 0.914957 0.112124 O\n0.118022 0.559599 0.206520 O\n0.204978 0.290453 0.410638 O\n0.171057 0.823455 0.310812 O\n0.229037 0.064207 0.519663 O\n0.293409 0.563080 0.464733 O\n0.336377 0.303076 0.696468 O\n0.325395 0.783510 0.587631 O\n0.368082 0.044615 0.784674 O\n0.364271 0.560256 0.694351 O\n0.411547 0.428279 0.889185 O\n0.475382 0.746925 0.905004 O\n0.290923 0.162242 0.001455 O\n0.313838 0.326791 0.185540 O\n0.402706 0.089985 0.215315 O\n0.415933 0.577587 0.273043 O\n0.377581 0.840863 0.151517 O\n0.521018 0.081635 0.625010 O\n0.484686 0.333764 0.443084 O\n0.536970 0.640682 0.568103 O\n0.473797 0.915058 0.372428 O\n0.606127 0.158683 0.846889 O\n0.580207 0.412208 0.735911 O\n0.596576 0.911434 0.787337 O\n0.693139 0.678159 0.819762 O\n0.717745 0.838529 0.998000 O\n0.520984 0.254008 0.091501 O\n0.568371 0.584875 0.112270 O\n0.626706 0.422504 0.294555 O\n0.618017 0.940706 0.206540 O\n0.705193 0.210234 0.411095 O\n0.670881 0.677134 0.310756 O\n0.728913 0.436356 0.520281 O\n0.794038 0.937374 0.464935 O\n0.836372 0.196486 0.696445 O\n0.825325 0.716525 0.587256 O\n0.868116 0.454768 0.784938 O\n0.911755 0.071798 0.889295 O\n0.864677 0.939336 0.694611 O\n0.975393 0.752649 0.905672 O\n0.790650 0.337549 0.001448 O\n0.813645 0.173602 0.185728 O\n0.902776 0.410312 0.215328 O\n0.877335 0.659147 0.151242 O\n0.916039 0.922810 0.272850 O\n0.984789 0.166833 0.442826 O\n0.973736 0.585722 0.372243 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.955795532996295,
"density_atomic": 0.08174406649392296,
"volume": 1052.0641275705734,
"volume_molar": 7.3670677497402215,
"formula_full": "Li6 Mn8 P16 O56",
"formula_reduced": "Li3Mn4(P2O7)4",
"formula_anonymous": "A3B4C8D28",
"energy": -631.66516601,
"energy_per_atom": -7.344943790813954,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.84916601,
"band_gap": 0.3033999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.786000Z",
"spacegroup": 7
},
{
"id": "mp-24672",
"created_at": "2022-09-04T14:48:21.376702Z",
"structure_string": "Zr12 Ni2 Sn4 H20\n1.0\n4.082373 -7.070878 0.000000\n4.082373 7.070878 0.000000\n0.000000 0.000000 7.367346\nZr Ni Sn H\n12 2 4 20\ndirect\n0.952528 0.368152 0.250000 Zr\n0.368152 0.952528 0.750000 Zr\n0.415624 0.047472 0.250000 Zr\n0.631848 0.584376 0.250000 Zr\n0.741442 0.000000 0.500000 Zr\n0.258558 0.258558 0.000000 Zr\n0.000000 0.741442 0.000000 Zr\n0.000000 0.741442 0.500000 Zr\n0.258558 0.258558 0.500000 Zr\n0.741442 0.000000 0.000000 Zr\n0.047472 0.415624 0.750000 Zr\n0.584376 0.631848 0.750000 Zr\n0.000000 0.000000 0.750000 Ni\n0.000000 0.000000 0.250000 Ni\n0.333333 0.666667 0.040436 Sn\n0.333333 0.666667 0.459564 Sn\n0.666667 0.333333 0.959564 Sn\n0.666667 0.333333 0.540436 Sn\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.273279 0.000000 0.500000 H\n0.726721 0.726721 0.000000 H\n0.000000 0.273279 0.000000 H\n0.000000 0.273279 0.500000 H\n0.726721 0.726721 0.500000 H\n0.273279 0.000000 0.000000 H\n0.297115 0.401480 0.750000 H\n0.598520 0.895636 0.750000 H\n0.104364 0.702885 0.750000 H\n0.702885 0.104364 0.250000 H\n0.895636 0.598520 0.250000 H\n0.401480 0.297115 0.250000 H\n0.239258 0.121558 0.750000 H\n0.878442 0.117700 0.750000 H\n0.882300 0.760742 0.750000 H\n0.760742 0.882300 0.250000 H\n0.121558 0.239258 0.250000 H\n0.117700 0.878442 0.250000 H\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Zr",
"Ni",
"Sn",
"H"
],
"chemical_system": "H-Ni-Sn-Zr",
"density": 6.664602538785168,
"density_atomic": 0.08934217219759741,
"volume": 425.3310510064126,
"volume_molar": 6.740535417787781,
"formula_full": "Zr12 Ni2 Sn4 H20",
"formula_reduced": "Zr6Ni(SnH5)2",
"formula_anonymous": "AB2C6D10",
"energy": -218.96756903,
"energy_per_atom": -5.762304448157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.38756903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010669,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:40.709000Z",
"spacegroup": 190
},
{
"id": "mp-1217215",
"created_at": "2022-09-04T14:48:21.377427Z",
"structure_string": "Ti4 Mn1 S8\n1.0\n1.721414 -2.981577 0.000000\n1.721414 2.981577 0.000000\n0.000000 0.000000 23.682383\nTi Mn S\n4 1 8\ndirect\n0.000000 0.000000 0.626730 Ti\n0.000000 0.000000 0.373270 Ti\n0.000000 0.000000 0.124953 Ti\n0.000000 0.000000 0.875047 Ti\n0.000000 0.000000 0.500000 Mn\n0.333333 0.666667 0.561475 S\n0.333333 0.666667 0.315331 S\n0.333333 0.666667 0.065243 S\n0.333333 0.666667 0.815134 S\n0.666667 0.333333 0.438525 S\n0.666667 0.333333 0.184866 S\n0.666667 0.333333 0.934757 S\n0.666667 0.333333 0.684669 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"S"
],
"chemical_system": "Mn-S-Ti",
"density": 3.4353142279147786,
"density_atomic": 0.053475714496408075,
"volume": 243.10100617492824,
"volume_molar": 11.261449831408054,
"formula_full": "Ti4 Mn1 S8",
"formula_reduced": "Ti4MnS8",
"formula_anonymous": "AB4C8",
"energy": -93.33623427,
"energy_per_atom": -7.179710328461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.31223427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2048729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.773000Z",
"spacegroup": 164
},
{
"id": "mp-22615",
"created_at": "2022-09-04T14:48:21.389428Z",
"structure_string": "Gd1 Si2 Au2\n1.0\n-2.148297 2.148297 5.116313\n2.148297 -2.148297 5.116313\n2.148297 2.148297 -5.116313\nGd Si Au\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.612943 0.612943 0.000000 Si\n0.387057 0.387057 0.000000 Si\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Au"
],
"chemical_system": "Au-Gd-Si",
"density": 10.677887761496358,
"density_atomic": 0.05293760190157326,
"volume": 94.45082172963721,
"volume_molar": 11.37592286707084,
"formula_full": "Gd1 Si2 Au2",
"formula_reduced": "Gd(SiAu)2",
"formula_anonymous": "AB2C2",
"energy": -34.26392996,
"energy_per_atom": -6.852785991999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.40592996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9225771,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:03.992000Z",
"spacegroup": 139
},
{
"id": "mp-1218216",
"created_at": "2022-09-04T14:48:21.418156Z",
"structure_string": "Sr1 Nd3 Fe4 As4 O4\n1.0\n-2.907517 2.907517 9.441099\n2.907517 -2.907517 9.441099\n2.907517 2.907517 -9.441099\nSr Nd Fe As O\n1 3 4 4 4\ndirect\n0.434613 0.434613 0.000000 Sr\n0.942430 0.942430 0.000000 Nd\n0.558745 0.058745 0.500000 Nd\n0.058745 0.558745 0.500000 Nd\n0.499784 0.999428 0.000000 Fe\n0.999428 0.499784 0.000000 Fe\n0.499784 0.499784 0.500357 Fe\n0.999428 0.999428 0.499643 Fe\n0.663465 0.663465 0.000000 As\n0.164052 0.164052 0.000000 As\n0.335172 0.835172 0.500000 As\n0.835172 0.335172 0.500000 As\n0.246398 0.758193 0.000000 O\n0.758193 0.246398 0.000000 O\n0.246398 0.246398 0.488204 O\n0.758193 0.758193 0.511796 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Nd-O-Sr",
"density": 5.760105925611394,
"density_atomic": 0.050117905655219876,
"volume": 319.24717904355543,
"volume_molar": 12.015946558957582,
"formula_full": "Sr1 Nd3 Fe4 As4 O4",
"formula_reduced": "SrNd3Fe4(AsO)4",
"formula_anonymous": "AB3C4D4E4",
"energy": -113.13124502,
"energy_per_atom": -7.07070281375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.35924502,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.029000Z",
"spacegroup": 107
},
{
"id": "mp-530036",
"created_at": "2022-09-04T14:48:21.418264Z",
"structure_string": "Tb22 S32\n1.0\n8.311638 0.000000 0.000000\n0.000000 8.369311 0.000000\n0.000000 0.000000 16.802894\nTb S\n22 32\ndirect\n0.256590 0.361046 0.879579 Tb\n0.500146 0.750301 0.818967 Tb\n0.732861 0.124118 0.877803 Tb\n0.019286 0.756121 0.938524 Tb\n0.732861 0.875882 0.122197 Tb\n0.628970 0.500000 0.000000 Tb\n0.019286 0.243879 0.061476 Tb\n0.256590 0.638954 0.120421 Tb\n0.500146 0.249699 0.181033 Tb\n0.267139 0.375882 0.377803 Tb\n0.879379 0.495850 0.250013 Tb\n0.120621 0.995850 0.249987 Tb\n0.499854 0.749699 0.318967 Tb\n0.743410 0.138954 0.379579 Tb\n0.980714 0.743879 0.438524 Tb\n0.743410 0.861046 0.620421 Tb\n0.371030 0.000000 0.500000 Tb\n0.980714 0.256121 0.561476 Tb\n0.267139 0.624118 0.622197 Tb\n0.499854 0.250301 0.681033 Tb\n0.879379 0.504150 0.749987 Tb\n0.120621 0.004150 0.750013 Tb\n0.180013 0.683793 0.783195 S\n0.420182 0.073308 0.830900 S\n0.937263 0.438055 0.909987 S\n0.575784 0.426067 0.841602 S\n0.056559 0.076862 0.907523 S\n0.818201 0.826462 0.783026 S\n0.695964 0.183977 0.037680 S\n0.695964 0.816023 0.962320 S\n0.937263 0.561945 0.090013 S\n0.333167 0.671001 0.960605 S\n0.420182 0.926692 0.169100 S\n0.056559 0.923138 0.092477 S\n0.575784 0.573933 0.158398 S\n0.333167 0.328999 0.039395 S\n0.181799 0.673538 0.283026 S\n0.180013 0.316207 0.216805 S\n0.424216 0.073933 0.341602 S\n0.818201 0.173538 0.216974 S\n0.943441 0.423138 0.407523 S\n0.579818 0.426692 0.330900 S\n0.062737 0.061945 0.409987 S\n0.819987 0.816207 0.283195 S\n0.666833 0.171001 0.539395 S\n0.666833 0.828999 0.460605 S\n0.943441 0.576862 0.592477 S\n0.304036 0.683977 0.462320 S\n0.424216 0.926067 0.658398 S\n0.062737 0.938055 0.590013 S\n0.579818 0.573308 0.669100 S\n0.304036 0.316023 0.537680 S\n0.181799 0.326462 0.716974 S\n0.819987 0.183793 0.716805 S\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Tb",
"S"
],
"chemical_system": "S-Tb",
"density": 6.424824607911062,
"density_atomic": 0.046199081983334916,
"volume": 1168.8543945414121,
"volume_molar": 13.035195725690667,
"formula_full": "Tb22 S32",
"formula_reduced": "Tb11S16",
"formula_anonymous": "A11B16",
"energy": -360.86853888,
"energy_per_atom": -6.6827507200000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.77253888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.660000Z",
"spacegroup": 18
},
{
"id": "mp-1096386",
"created_at": "2022-09-04T14:48:24.941998Z",
"structure_string": "Zr1 Nb1 Re2\n1.0\n-4.651696 5.890963 8.093942\n4.651696 -5.890963 8.093942\n4.651696 5.890963 -8.093942\nZr Nb Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Nb\n0.000000 0.254590 0.254590 Re\n0.000000 0.745410 0.745410 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Nb",
"Re"
],
"chemical_system": "Nb-Re-Zr",
"density": 1.0416725023379072,
"density_atomic": 0.004508606078866994,
"volume": 887.1921676078639,
"volume_molar": 133.56990286260174,
"formula_full": "Zr1 Nb1 Re2",
"formula_reduced": "ZrNbRe2",
"formula_anonymous": "ABC2",
"energy": -26.1742046,
"energy_per_atom": -6.54355115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.1742046,
"band_gap": 0.3661000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6665108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.957000Z",
"spacegroup": 71
},
{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.679315453674959,
"density_atomic": 0.07715710406443703,
"volume": 518.422774999362,
"volume_molar": 7.805037310589918,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.19231674,
"energy_per_atom": -7.254807918500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.15431674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-1238817",
"created_at": "2022-09-04T14:48:21.752305Z",
"structure_string": "Li2 Cr4 S8\n1.0\n-3.429955 -5.938706 0.000262\n-5.114093 2.951547 0.037625\n0.021380 -0.012073 -6.134490\nLi Cr S\n2 4 8\ndirect\n0.000037 0.999991 0.999987 Li\n0.499987 0.999994 0.999989 Li\n0.250004 0.499974 0.500021 Cr\n0.749949 0.499961 0.500008 Cr\n0.999958 0.000155 0.499998 Cr\n0.499848 0.000040 0.500095 Cr\n0.000186 0.330456 0.284871 S\n0.499902 0.330919 0.284696 S\n0.249853 0.832672 0.280142 S\n0.750224 0.833032 0.279956 S\n0.249816 0.167314 0.719815 S\n0.750204 0.166924 0.720009 S\n0.499876 0.669063 0.715294 S\n0.000157 0.669505 0.715117 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Cr",
"S"
],
"chemical_system": "Cr-Li-S",
"density": 3.197875993120393,
"density_atomic": 0.0563587993269695,
"volume": 248.40841478502807,
"volume_molar": 10.685360284313601,
"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -90.83340065,
"energy_per_atom": -6.488100046428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.80940065,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0012119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:07.687000Z",
"spacegroup": 10
},
{
"id": "mp-542814",
"created_at": "2022-09-04T14:48:21.754066Z",
"structure_string": "Si24 O48\n1.0\n5.083753 0.000000 0.000000\n0.000000 8.466796 0.000000\n0.000000 0.000000 26.908037\nSi O\n24 48\ndirect\n0.613458 0.677074 0.138842 Si\n0.113458 0.822926 0.861158 Si\n0.386542 0.177074 0.361158 Si\n0.886542 0.322926 0.638842 Si\n0.497271 0.302310 0.138716 Si\n0.997271 0.197690 0.861284 Si\n0.502729 0.802310 0.361284 Si\n0.002729 0.697690 0.638716 Si\n0.616631 0.810796 0.027875 Si\n0.116631 0.689204 0.972125 Si\n0.383369 0.310796 0.472125 Si\n0.883369 0.189204 0.527875 Si\n0.500534 0.186048 0.027868 Si\n0.000534 0.313952 0.972132 Si\n0.499466 0.686048 0.472132 Si\n0.999466 0.813952 0.527868 Si\n0.114259 0.799430 0.194672 Si\n0.614259 0.700570 0.805328 Si\n0.885741 0.299430 0.305328 Si\n0.385741 0.200570 0.694672 Si\n0.996466 0.173861 0.194257 Si\n0.496466 0.326139 0.805743 Si\n0.003534 0.673861 0.305743 Si\n0.503534 0.826139 0.694257 Si\n0.065459 0.987785 0.194902 O\n0.565459 0.512215 0.805098 O\n0.934541 0.487785 0.305098 O\n0.434541 0.012215 0.694902 O\n0.567028 0.488376 0.139672 O\n0.067028 0.011624 0.860328 O\n0.432972 0.988376 0.360328 O\n0.932972 0.511624 0.639672 O\n0.572829 0.000034 0.028526 O\n0.072829 0.499966 0.971474 O\n0.427171 0.500034 0.471474 O\n0.927171 0.999966 0.528526 O\n0.564156 0.741412 0.083014 O\n0.064156 0.758588 0.916986 O\n0.435844 0.241412 0.416986 O\n0.935844 0.258588 0.583014 O\n0.416143 0.245892 0.083040 O\n0.916143 0.254108 0.916960 O\n0.583857 0.745892 0.416960 O\n0.083857 0.754108 0.583040 O\n0.918956 0.231488 0.249569 O\n0.418956 0.268512 0.750431 O\n0.081044 0.731488 0.250431 O\n0.581044 0.768512 0.749569 O\n0.414170 0.765709 0.176853 O\n0.914170 0.734291 0.823147 O\n0.585830 0.265709 0.323147 O\n0.085830 0.234291 0.676853 O\n0.250452 0.274186 0.175883 O\n0.750452 0.225814 0.824117 O\n0.749548 0.774186 0.324117 O\n0.249548 0.725814 0.675883 O\n0.913610 0.712673 0.156357 O\n0.413610 0.787327 0.843643 O\n0.086390 0.212673 0.343643 O\n0.586390 0.287327 0.656357 O\n0.750940 0.200436 0.156560 O\n0.250940 0.299564 0.843440 O\n0.249060 0.700436 0.343440 O\n0.749060 0.799564 0.656560 O\n0.417815 0.726586 0.988646 O\n0.917815 0.773414 0.011354 O\n0.582185 0.226586 0.511354 O\n0.082185 0.273414 0.488646 O\n0.253458 0.212007 0.990470 O\n0.753458 0.287993 0.009530 O\n0.746542 0.712007 0.509530 O\n0.246542 0.787993 0.490470 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.0674536941630506,
"density_atomic": 0.06216514379963404,
"volume": 1158.2053157001442,
"volume_molar": 9.687327000175703,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.62918731,
"energy_per_atom": -8.36984982375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -569.65318731,
"band_gap": 5.7162,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:09.314000Z",
"spacegroup": 19
},
{
"id": "mp-1027871",
"created_at": "2022-09-04T14:48:21.769026Z",
"structure_string": "Mg14 Cu1 Ni1\n1.0\n6.282318 -0.063702 0.000000\n-3.196327 5.536200 0.000000\n0.000000 0.000000 9.622039\nMg Cu Ni\n14 1 1\ndirect\n0.175990 0.337995 0.625000 Mg\n0.175940 0.837970 0.625000 Mg\n0.725585 0.363940 0.125000 Mg\n0.662665 0.332668 0.625000 Mg\n0.725585 0.861644 0.125000 Mg\n0.662665 0.829997 0.625000 Mg\n0.314267 0.153749 0.337916 Mg\n0.314267 0.153749 0.912084 Mg\n0.314267 0.660519 0.337916 Mg\n0.314267 0.660519 0.912084 Mg\n0.832457 0.166229 0.375913 Mg\n0.832457 0.166229 0.874087 Mg\n0.836300 0.668150 0.372011 Mg\n0.836300 0.668150 0.877989 Mg\n0.140148 0.320074 0.125000 Cu\n0.136839 0.818419 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Ni"
],
"chemical_system": "Cu-Mg-Ni",
"density": 2.308451789547923,
"density_atomic": 0.048091810870475406,
"volume": 332.69697502330365,
"volume_molar": 12.522175087603369,
"formula_full": "Mg14 Cu1 Ni1",
"formula_reduced": "Mg14CuNi",
"formula_anonymous": "ABC14",
"energy": -31.97153647,
"energy_per_atom": -1.998221029375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.97153647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:03.724000Z",
"spacegroup": 38
}
]
}