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=nelements&page=12161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12159",
"results": [
{
"id": "mp-23660",
"created_at": "2022-09-04T14:41:00.392992Z",
"structure_string": "K2 Na44 C4 S18 Cl2 O84\n1.0\n5.306620 -9.191336 0.000000\n5.306620 9.191336 0.000000\n0.000000 0.000000 21.495022\nK Na C S Cl O\n2 44 4 18 2 84\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.666667 0.333333 0.375187 Na\n0.333333 0.666667 0.875187 Na\n0.333333 0.666667 0.624813 Na\n0.666667 0.333333 0.124813 Na\n0.000000 0.000000 0.326375 Na\n0.000000 0.000000 0.826375 Na\n0.000000 0.000000 0.673625 Na\n0.000000 0.000000 0.173625 Na\n0.349164 0.147924 0.250000 Na\n0.201241 0.349164 0.750000 Na\n0.147924 0.798759 0.750000 Na\n0.852076 0.201241 0.250000 Na\n0.798759 0.650836 0.250000 Na\n0.650836 0.852076 0.750000 Na\n0.178491 0.361123 0.425865 Na\n0.817368 0.178491 0.925865 Na\n0.361123 0.182632 0.925865 Na\n0.638877 0.817368 0.425865 Na\n0.182632 0.821509 0.425865 Na\n0.821509 0.638877 0.925865 Na\n0.821509 0.638877 0.574135 Na\n0.182632 0.821509 0.074135 Na\n0.638877 0.817368 0.074135 Na\n0.361123 0.182632 0.574135 Na\n0.817368 0.178491 0.574135 Na\n0.178491 0.361123 0.074135 Na\n0.522089 0.054115 0.660925 Na\n0.467974 0.522089 0.160925 Na\n0.054115 0.532026 0.160925 Na\n0.945885 0.467974 0.660925 Na\n0.532026 0.477911 0.660925 Na\n0.477911 0.945885 0.160925 Na\n0.477911 0.945885 0.339075 Na\n0.532026 0.477911 0.839075 Na\n0.945885 0.467974 0.839075 Na\n0.054115 0.532026 0.339075 Na\n0.467974 0.522089 0.339075 Na\n0.522089 0.054115 0.839075 Na\n0.666667 0.333333 0.569754 C\n0.333333 0.666667 0.069754 C\n0.333333 0.666667 0.430246 C\n0.666667 0.333333 0.930246 C\n0.208971 0.357577 0.250000 S\n0.851394 0.208971 0.750000 S\n0.357577 0.148606 0.750000 S\n0.642423 0.851394 0.250000 S\n0.148606 0.791029 0.250000 S\n0.791029 0.642423 0.750000 S\n0.339651 0.168595 0.408872 S\n0.171056 0.339651 0.908872 S\n0.168595 0.828944 0.908872 S\n0.831405 0.171056 0.408872 S\n0.828944 0.660349 0.408872 S\n0.660349 0.831405 0.908872 S\n0.660349 0.831405 0.591128 S\n0.828944 0.660349 0.091128 S\n0.831405 0.171056 0.091128 S\n0.168595 0.828944 0.591128 S\n0.171056 0.339651 0.591128 S\n0.339651 0.168595 0.091128 S\n0.666667 0.333333 0.250000 Cl\n0.333333 0.666667 0.750000 Cl\n0.595651 0.403876 0.569953 O\n0.191775 0.595651 0.069953 O\n0.403876 0.808225 0.069953 O\n0.596124 0.191775 0.569953 O\n0.808225 0.404349 0.569953 O\n0.404349 0.596124 0.069953 O\n0.404349 0.596124 0.430047 O\n0.808225 0.404349 0.930047 O\n0.596124 0.191775 0.930047 O\n0.403876 0.808225 0.430047 O\n0.191775 0.595651 0.430047 O\n0.595651 0.403876 0.930047 O\n0.355748 0.367226 0.250000 O\n0.988522 0.355748 0.750000 O\n0.367226 0.011478 0.750000 O\n0.632774 0.988522 0.250000 O\n0.011478 0.644252 0.250000 O\n0.644252 0.632774 0.750000 O\n0.090734 0.201050 0.250000 O\n0.889684 0.090734 0.750000 O\n0.201050 0.110316 0.750000 O\n0.798950 0.889684 0.250000 O\n0.110316 0.909266 0.250000 O\n0.909266 0.798950 0.750000 O\n0.198896 0.431248 0.307129 O\n0.767648 0.198896 0.807129 O\n0.431248 0.232352 0.807129 O\n0.568752 0.767648 0.307129 O\n0.232352 0.801104 0.307129 O\n0.801104 0.568752 0.807129 O\n0.801104 0.568752 0.692871 O\n0.232352 0.801104 0.192871 O\n0.568752 0.767648 0.192871 O\n0.431248 0.232352 0.692871 O\n0.767648 0.198896 0.692871 O\n0.198896 0.431248 0.192871 O\n0.389873 0.113622 0.355950 O\n0.276252 0.389873 0.855950 O\n0.113622 0.723748 0.855950 O\n0.886378 0.276252 0.355950 O\n0.723748 0.610127 0.355950 O\n0.610127 0.886378 0.855950 O\n0.610127 0.886378 0.644050 O\n0.723748 0.610127 0.144050 O\n0.886378 0.276252 0.144050 O\n0.113622 0.723748 0.644050 O\n0.276252 0.389873 0.644050 O\n0.389873 0.113622 0.144050 O\n0.196100 0.155574 0.394315 O\n0.040525 0.196100 0.894315 O\n0.155574 0.959475 0.894315 O\n0.844426 0.040525 0.394315 O\n0.959475 0.803900 0.394315 O\n0.803900 0.844426 0.894315 O\n0.803900 0.844426 0.605685 O\n0.959475 0.803900 0.105685 O\n0.844426 0.040525 0.105685 O\n0.155574 0.959475 0.605685 O\n0.040525 0.196100 0.605685 O\n0.196100 0.155574 0.105685 O\n0.450275 0.325242 0.419409 O\n0.125034 0.450275 0.919409 O\n0.325242 0.874966 0.919409 O\n0.674758 0.125034 0.419409 O\n0.874966 0.549725 0.419409 O\n0.549725 0.674758 0.919409 O\n0.549725 0.674758 0.580591 O\n0.874966 0.549725 0.080591 O\n0.674758 0.125034 0.080591 O\n0.325242 0.874966 0.580591 O\n0.125034 0.450275 0.580591 O\n0.450275 0.325242 0.080591 O\n0.323597 0.079734 0.465663 O\n0.243863 0.323597 0.965663 O\n0.079734 0.756137 0.965663 O\n0.920266 0.243863 0.465663 O\n0.756137 0.676403 0.465663 O\n0.676403 0.920266 0.965663 O\n0.676403 0.920266 0.534337 O\n0.756137 0.676403 0.034337 O\n0.920266 0.243863 0.034337 O\n0.079734 0.756137 0.534337 O\n0.243863 0.323597 0.534337 O\n0.323597 0.079734 0.034337 O\n",
"nsites": 154,
"nelements": 6,
"elements": [
"K",
"Na",
"C",
"S",
"Cl",
"O"
],
"chemical_system": "C-Cl-K-Na-O-S",
"density": 2.4785816060345964,
"density_atomic": 0.07344397924363022,
"volume": 2096.836276928124,
"volume_molar": 8.199638448269807,
"formula_full": "K2 Na44 C4 S18 Cl2 O84",
"formula_reduced": "KNa22C2S9ClO42",
"formula_anonymous": "ABC2D9E22F42",
"energy": -929.50634448,
"energy_per_atom": -6.035755483636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -870.5703444799999,
"band_gap": 5.0065,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2619938,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.802000Z",
"spacegroup": 176
},
{
"id": "mp-557236",
"created_at": "2022-09-04T14:40:54.048303Z",
"structure_string": "Te8 As8 Se32 S4 O8 F48\n1.0\n8.829294 0.000000 0.000000\n0.000000 7.484480 0.000000\n0.000000 1.017741 36.829252\nTe As Se S O F\n8 8 32 4 8 48\ndirect\n0.461589 0.152534 0.685598 Te\n0.961589 0.847466 0.814402 Te\n0.038411 0.152534 0.185598 Te\n0.329377 0.303600 0.072561 Te\n0.170623 0.303600 0.572561 Te\n0.829377 0.696400 0.427439 Te\n0.670623 0.696400 0.927439 Te\n0.538411 0.847466 0.314402 Te\n0.121243 0.223720 0.454358 As\n0.878757 0.776280 0.545642 As\n0.256851 0.395292 0.292587 As\n0.743149 0.604708 0.707413 As\n0.756851 0.604708 0.207413 As\n0.243149 0.395292 0.792587 As\n0.378757 0.223720 0.954358 As\n0.621243 0.776280 0.045642 As\n0.753208 0.078948 0.298307 Se\n0.034737 0.102218 0.703816 Se\n0.057414 0.662147 0.382877 Se\n0.227454 0.991840 0.097821 Se\n0.942586 0.337853 0.617123 Se\n0.442586 0.662147 0.882877 Se\n0.786834 0.572218 0.831806 Se\n0.253208 0.921052 0.201693 Se\n0.465263 0.102218 0.203816 Se\n0.633523 0.509658 0.390317 Se\n0.417361 0.939439 0.853796 Se\n0.011451 0.938188 0.881237 Se\n0.965263 0.897782 0.296184 Se\n0.713166 0.572218 0.331806 Se\n0.488549 0.938188 0.381237 Se\n0.511451 0.061812 0.618763 Se\n0.272546 0.991840 0.597821 Se\n0.727454 0.008160 0.402179 Se\n0.746792 0.078948 0.798307 Se\n0.286834 0.427782 0.668194 Se\n0.133523 0.490342 0.109683 Se\n0.557414 0.337853 0.117123 Se\n0.534737 0.897782 0.796184 Se\n0.582639 0.060561 0.146204 Se\n0.246792 0.921052 0.701693 Se\n0.213166 0.427782 0.168194 Se\n0.866477 0.509658 0.890317 Se\n0.772546 0.008160 0.902179 Se\n0.366477 0.490342 0.609683 Se\n0.917361 0.060561 0.646204 Se\n0.988549 0.061812 0.118763 Se\n0.082639 0.939439 0.353796 Se\n0.352253 0.729806 0.491846 S\n0.647747 0.270194 0.508154 S\n0.852253 0.270194 0.008154 S\n0.147747 0.729806 0.991846 S\n0.615347 0.359758 0.473552 O\n0.022203 0.755877 0.966783 O\n0.115347 0.640242 0.026448 O\n0.522203 0.244123 0.533217 O\n0.384653 0.640242 0.526448 O\n0.477797 0.755877 0.466783 O\n0.977797 0.244123 0.033217 O\n0.884653 0.359758 0.973552 O\n0.932011 0.553935 0.228345 F\n0.327962 0.177945 0.304979 F\n0.067989 0.446065 0.771655 F\n0.738202 0.808020 0.579105 F\n0.761798 0.808020 0.079105 F\n0.261798 0.191980 0.420895 F\n0.521093 0.255796 0.987218 F\n0.189094 0.308867 0.250767 F\n0.672038 0.822055 0.695021 F\n0.189579 0.611519 0.280054 F\n0.194154 0.440081 0.462417 F\n0.502643 0.320383 0.920403 F\n0.675726 0.520308 0.665620 F\n0.081599 0.340511 0.313392 F\n0.543948 0.990722 0.055440 F\n0.021093 0.744204 0.512782 F\n0.310421 0.611519 0.780054 F\n0.810421 0.388481 0.719946 F\n0.305846 0.440081 0.962417 F\n0.689094 0.691133 0.249233 F\n0.497357 0.679617 0.079597 F\n0.567989 0.553935 0.728345 F\n0.978907 0.255796 0.487218 F\n0.175726 0.479692 0.834380 F\n0.810906 0.691133 0.749233 F\n0.259462 0.127233 0.988165 F\n0.740538 0.872767 0.011835 F\n0.694154 0.559919 0.037583 F\n0.918401 0.659489 0.686608 F\n0.310906 0.308867 0.750767 F\n0.956052 0.990722 0.555440 F\n0.997357 0.320383 0.420403 F\n0.581599 0.659489 0.186608 F\n0.240538 0.127233 0.488165 F\n0.238202 0.191980 0.920895 F\n0.172038 0.177945 0.804979 F\n0.324274 0.479692 0.334380 F\n0.478907 0.744204 0.012782 F\n0.805846 0.559919 0.537583 F\n0.827962 0.822055 0.195021 F\n0.418401 0.340511 0.813392 F\n0.002643 0.679617 0.579597 F\n0.759462 0.872767 0.511835 F\n0.456052 0.009278 0.944560 F\n0.043948 0.009278 0.444560 F\n0.432011 0.446065 0.271655 F\n0.689579 0.388481 0.219946 F\n0.824274 0.520308 0.165620 F\n",
"nsites": 108,
"nelements": 6,
"elements": [
"Te",
"As",
"Se",
"S",
"O",
"F"
],
"chemical_system": "As-F-O-S-Se-Te",
"density": 3.6264165470734024,
"density_atomic": 0.04437549867531756,
"volume": 2433.77546673231,
"volume_molar": 13.570868924904325,
"formula_full": "Te8 As8 Se32 S4 O8 F48",
"formula_reduced": "Te2As2Se8S(OF6)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -501.17592967,
"energy_per_atom": -4.640517867314815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.39992967,
"band_gap": 1.1774,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0907758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.392000Z",
"spacegroup": 14
},
{
"id": "mp-1173717",
"created_at": "2022-09-04T14:40:57.469171Z",
"structure_string": "Na8 Al6 Si6 C2 N2 O26\n1.0\n6.361148 -6.362367 0.000000\n6.361148 6.362367 0.000000\n0.000000 0.000000 9.188489\nNa Al Si C N O\n8 6 6 2 2 26\ndirect\n0.808524 0.691386 0.197251 Na\n0.191476 0.308614 0.197251 Na\n0.311081 0.810969 0.303619 Na\n0.688919 0.189031 0.303619 Na\n0.691386 0.808524 0.697251 Na\n0.308614 0.191476 0.697251 Na\n0.189031 0.688919 0.803619 Na\n0.810969 0.311081 0.803619 Na\n0.750856 0.000178 0.000216 Al\n0.500000 0.500000 0.249865 Al\n0.999822 0.249144 0.500216 Al\n0.000178 0.750856 0.500216 Al\n0.500000 0.500000 0.749865 Al\n0.249144 0.999822 0.000216 Al\n0.499857 0.748580 0.999860 Si\n0.000000 0.000000 0.250057 Si\n0.251420 0.500143 0.499860 Si\n0.748580 0.499857 0.499860 Si\n0.000000 0.000000 0.750057 Si\n0.500143 0.251420 0.999860 Si\n0.000000 0.500000 0.999994 C\n0.500000 0.000000 0.499994 C\n0.500000 0.000000 0.369356 N\n0.000000 0.500000 0.869356 N\n0.355528 0.845363 0.052204 O\n0.644472 0.154637 0.052204 O\n0.555505 0.649948 0.139986 O\n0.444495 0.350052 0.139986 O\n0.000000 0.500000 0.134077 O\n0.859550 0.944295 0.150242 O\n0.140450 0.055705 0.150242 O\n0.055022 0.858956 0.349236 O\n0.944978 0.141044 0.349236 O\n0.349512 0.554777 0.358953 O\n0.650488 0.445223 0.358953 O\n0.846799 0.643229 0.446757 O\n0.153201 0.356771 0.446757 O\n0.154637 0.644472 0.552204 O\n0.845363 0.355528 0.552204 O\n0.649948 0.555505 0.639986 O\n0.350052 0.444495 0.639986 O\n0.500000 0.000000 0.634077 O\n0.944295 0.859550 0.650242 O\n0.055705 0.140450 0.650242 O\n0.858956 0.055022 0.849236 O\n0.141044 0.944978 0.849236 O\n0.445223 0.650488 0.858953 O\n0.554777 0.349512 0.858953 O\n0.643229 0.846799 0.946757 O\n0.356771 0.153201 0.946757 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"C",
"N",
"O"
],
"chemical_system": "Al-C-N-Na-O-Si",
"density": 2.193221176163981,
"density_atomic": 0.06722668431376777,
"volume": 743.7522839388375,
"volume_molar": 8.957961888902334,
"formula_full": "Na8 Al6 Si6 C2 N2 O26",
"formula_reduced": "Na4Al3Si3CNO13",
"formula_anonymous": "ABC3D3E4F13",
"energy": -371.75445802,
"energy_per_atom": -7.4350891604000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.17045802,
"band_gap": 4.369400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.678000Z",
"spacegroup": 37
},
{
"id": "mp-1221119",
"created_at": "2022-09-04T14:40:56.922507Z",
"structure_string": "Na1 Ca3 Mg3 Fe1 Si8 O24\n1.0\n8.992895 0.000000 0.000000\n0.000000 5.319744 0.000000\n0.000000 2.547291 9.450660\nNa Ca Mg Fe Si O\n1 3 3 1 8 24\ndirect\n0.302894 0.000000 0.000000 Na\n0.797995 0.500000 0.500000 Ca\n0.201564 0.000000 0.500000 Ca\n0.695972 0.500000 0.000000 Ca\n0.408205 0.500000 0.500000 Mg\n0.906209 0.000000 0.000000 Mg\n0.591212 0.000000 0.500000 Mg\n0.102466 0.500000 0.000000 Fe\n0.093858 0.692515 0.285813 Si\n0.590971 0.192403 0.787613 Si\n0.093858 0.307485 0.714187 Si\n0.590971 0.807597 0.212387 Si\n0.907789 0.806022 0.713133 Si\n0.407478 0.306620 0.212051 Si\n0.907789 0.193978 0.286867 Si\n0.407478 0.693380 0.787949 Si\n0.016951 0.396471 0.351364 O\n0.517353 0.895119 0.850052 O\n0.016951 0.603529 0.648636 O\n0.517353 0.104881 0.149948 O\n0.983687 0.101785 0.651103 O\n0.485128 0.599010 0.149558 O\n0.983687 0.898215 0.348897 O\n0.485128 0.400990 0.850442 O\n0.082994 0.767982 0.114340 O\n0.587048 0.276193 0.615733 O\n0.082994 0.232018 0.885660 O\n0.587048 0.723807 0.384267 O\n0.916924 0.719823 0.885582 O\n0.410735 0.222991 0.383607 O\n0.916924 0.280177 0.114418 O\n0.410735 0.777009 0.616393 O\n0.249414 0.707441 0.361982 O\n0.749357 0.205752 0.862004 O\n0.249414 0.292559 0.638018 O\n0.749357 0.794248 0.137996 O\n0.750590 0.792906 0.638751 O\n0.246466 0.300139 0.138484 O\n0.750590 0.207094 0.361249 O\n0.246466 0.699861 0.861516 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 3.234459393663135,
"density_atomic": 0.08847235671760381,
"volume": 452.1186219519005,
"volume_molar": 6.806804954028927,
"formula_full": "Na1 Ca3 Mg3 Fe1 Si8 O24",
"formula_reduced": "NaCa3Mg3Fe(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -310.45471294000004,
"energy_per_atom": -7.7613678235000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.71071294,
"band_gap": 2.9691000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.00586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.328000Z",
"spacegroup": 3
},
{
"id": "mp-721128",
"created_at": "2022-09-04T14:41:01.133539Z",
"structure_string": "Ga12 P12 H24 C8 N4 O52\n1.0\n18.071603 0.000000 0.000000\n0.000000 8.950397 0.000000\n0.000000 5.802569 8.854783\nGa P H C N O\n12 12 24 8 4 52\ndirect\n0.789646 0.240709 0.173541 Ga\n0.710354 0.240709 0.673541 Ga\n0.210354 0.759291 0.826459 Ga\n0.289646 0.759291 0.326459 Ga\n0.606338 0.021009 0.340082 Ga\n0.893662 0.021009 0.840082 Ga\n0.393662 0.978991 0.659918 Ga\n0.106338 0.978991 0.159918 Ga\n0.830875 0.686067 0.307676 Ga\n0.669125 0.686067 0.807676 Ga\n0.169125 0.313933 0.692324 Ga\n0.330875 0.313933 0.192324 Ga\n0.927019 0.031077 0.126674 P\n0.572981 0.031077 0.626674 P\n0.072981 0.968923 0.873326 P\n0.427019 0.968923 0.373326 P\n0.710956 0.676980 0.521886 P\n0.789044 0.676980 0.021886 P\n0.289044 0.323020 0.478114 P\n0.210956 0.323020 0.978114 P\n0.653169 0.268980 0.996908 P\n0.846831 0.268980 0.496908 P\n0.346831 0.731020 0.003092 P\n0.153169 0.731020 0.503092 P\n0.721009 0.168992 0.394154 H\n0.778991 0.168992 0.894154 H\n0.278991 0.831008 0.605846 H\n0.221009 0.831008 0.105846 H\n0.966940 0.521089 0.105900 H\n0.533060 0.521089 0.605900 H\n0.033060 0.478911 0.894100 H\n0.466940 0.478911 0.394100 H\n0.065683 0.529546 0.113283 H\n0.434317 0.529546 0.613283 H\n0.934317 0.470454 0.886717 H\n0.565683 0.470454 0.386717 H\n0.010946 0.535586 0.250940 H\n0.489054 0.535586 0.750940 H\n0.989054 0.464414 0.749060 H\n0.510946 0.464414 0.249060 H\n0.010330 0.214537 0.227902 H\n0.489670 0.214537 0.727902 H\n0.989670 0.785463 0.772098 H\n0.510330 0.785463 0.272098 H\n0.916268 0.230317 0.347378 H\n0.583732 0.230317 0.847378 H\n0.083732 0.769683 0.652622 H\n0.416268 0.769683 0.152622 H\n0.044009 0.195692 0.419294 C\n0.455991 0.195692 0.919294 C\n0.955991 0.804308 0.580706 C\n0.544009 0.804308 0.080706 C\n0.015023 0.480331 0.181078 C\n0.484977 0.480331 0.681078 C\n0.984977 0.519669 0.818922 C\n0.515023 0.519669 0.318922 C\n0.019119 0.282244 0.281901 N\n0.480881 0.282244 0.781901 N\n0.980881 0.717756 0.718099 N\n0.519119 0.717756 0.218099 N\n0.713346 0.146192 0.313787 O\n0.786654 0.146192 0.813787 O\n0.286654 0.853808 0.686213 O\n0.213346 0.853808 0.186213 O\n0.873564 0.122057 0.178704 O\n0.626436 0.122057 0.678704 O\n0.126436 0.877943 0.821296 O\n0.373564 0.877943 0.321296 O\n0.736974 0.230431 0.020406 O\n0.763026 0.230431 0.520406 O\n0.263026 0.769569 0.979594 O\n0.236974 0.769569 0.479594 O\n0.804839 0.486075 0.062147 O\n0.695161 0.486075 0.562147 O\n0.195161 0.513925 0.937853 O\n0.304839 0.513925 0.437853 O\n0.862863 0.245336 0.360208 O\n0.637137 0.245336 0.860208 O\n0.137137 0.754664 0.639792 O\n0.362863 0.754664 0.139792 O\n0.911871 0.826738 0.214850 O\n0.588129 0.826738 0.714850 O\n0.088129 0.173262 0.785150 O\n0.411871 0.173262 0.285150 O\n0.779198 0.756445 0.415958 O\n0.720802 0.756445 0.915958 O\n0.220802 0.243555 0.584042 O\n0.279198 0.243555 0.084042 O\n0.867218 0.460308 0.447969 O\n0.632782 0.460308 0.947969 O\n0.132782 0.539692 0.552031 O\n0.367218 0.539692 0.052031 O\n0.772689 0.678522 0.165517 O\n0.727311 0.678522 0.665517 O\n0.227311 0.321478 0.834483 O\n0.272689 0.321478 0.334483 O\n0.605079 0.137424 0.129836 O\n0.894921 0.137424 0.629836 O\n0.394921 0.862576 0.870164 O\n0.105079 0.862576 0.370164 O\n0.583561 0.114408 0.455000 O\n0.916439 0.114408 0.955000 O\n0.416439 0.885592 0.545000 O\n0.083561 0.885592 0.045000 O\n0.005855 0.065817 0.157661 O\n0.494145 0.065817 0.657661 O\n0.994145 0.934183 0.842339 O\n0.505855 0.934183 0.342339 O\n0.641707 0.788344 0.439411 O\n0.858293 0.788344 0.939411 O\n0.358293 0.211656 0.560589 O\n0.141707 0.211656 0.060589 O\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.569957693414686,
"density_atomic": 0.07819898634968991,
"volume": 1432.2436290818252,
"volume_molar": 7.701047086557127,
"formula_full": "Ga12 P12 H24 C8 N4 O52",
"formula_reduced": "Ga3P3H6C2NO13",
"formula_anonymous": "AB2C3D3E6F13",
"energy": -734.60088563,
"energy_per_atom": -6.558936478839286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -697.43288563,
"band_gap": 0.5648999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.065126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.684000Z",
"spacegroup": 14
},
{
"id": "mp-1178081",
"created_at": "2022-09-04T14:40:59.184785Z",
"structure_string": "Li12 Mn3 Co1 P4 C4 O28\n1.0\n6.587800 0.000000 0.000000\n0.000000 8.532466 0.000000\n0.000000 0.785992 9.973890\nLi Mn Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.908067 0.619479 Li\n0.000000 0.905095 0.119309 Li\n0.223394 0.726849 0.877010 Li\n0.776606 0.726849 0.877010 Li\n0.223309 0.725861 0.376337 Li\n0.776691 0.725861 0.376337 Li\n0.724629 0.272950 0.622296 Li\n0.275371 0.272950 0.622296 Li\n0.725154 0.273758 0.124409 Li\n0.274846 0.273758 0.124409 Li\n0.500000 0.093263 0.880260 Li\n0.500000 0.092251 0.379770 Li\n0.500000 0.659362 0.611255 Mn\n0.500000 0.659502 0.111138 Mn\n0.000000 0.340027 0.888783 Mn\n0.000000 0.334756 0.397071 Co\n0.000000 0.590277 0.637232 P\n0.000000 0.586999 0.141148 P\n0.500000 0.409465 0.860565 P\n0.500000 0.410015 0.359717 P\n0.500000 0.967086 0.648565 C\n0.500000 0.967029 0.148635 C\n0.000000 0.032797 0.851557 C\n0.000000 0.037735 0.351142 C\n0.500000 0.930075 0.525789 O\n0.000000 0.886694 0.821843 O\n0.500000 0.929905 0.025841 O\n0.500000 0.855622 0.745747 O\n0.000000 0.891705 0.321781 O\n0.500000 0.855656 0.245923 O\n0.184089 0.690520 0.584128 O\n0.815911 0.690520 0.584128 O\n0.183426 0.688977 0.088121 O\n0.816574 0.688977 0.088121 O\n0.500000 0.579577 0.905337 O\n0.000000 0.575525 0.794034 O\n0.500000 0.579779 0.405249 O\n0.000000 0.568672 0.298352 O\n0.500000 0.422904 0.703562 O\n0.000000 0.420757 0.590639 O\n0.500000 0.422828 0.202964 O\n0.000000 0.420211 0.090928 O\n0.316076 0.309927 0.914648 O\n0.683924 0.309927 0.914648 O\n0.686103 0.311561 0.413980 O\n0.313897 0.311561 0.413980 O\n0.000000 0.144138 0.754233 O\n0.500000 0.113064 0.677978 O\n0.000000 0.150850 0.255550 O\n0.000000 0.069479 0.974300 O\n0.500000 0.112938 0.178123 O\n0.000000 0.075087 0.474342 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Mn-O-P",
"density": 2.7455586287513754,
"density_atomic": 0.09275210981133597,
"volume": 560.6341473608686,
"volume_molar": 6.4927264428264095,
"formula_full": "Li12 Mn3 Co1 P4 C4 O28",
"formula_reduced": "Li12Mn3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -378.77885727,
"energy_per_atom": -7.284208793653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.90085727,
"band_gap": 2.0535,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.640000Z",
"spacegroup": 6
},
{
"id": "mp-559534",
"created_at": "2022-09-04T14:40:54.110125Z",
"structure_string": "Ba10 Al4 In4 Ir2 Cl2 O26\n1.0\n2.971518 -5.146821 0.000000\n2.971518 5.146821 0.000000\n0.000000 0.000000 25.552576\nBa Al In Ir Cl O\n10 4 4 2 2 26\ndirect\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.039722 Ba\n0.333333 0.666667 0.539722 Ba\n0.333333 0.666667 0.368408 Ba\n0.666667 0.333333 0.631592 Ba\n0.666667 0.333333 0.868408 Ba\n0.333333 0.666667 0.960278 Ba\n0.333333 0.666667 0.131592 Ba\n0.666667 0.333333 0.460278 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.682039 Al\n0.666667 0.333333 0.182039 Al\n0.666667 0.333333 0.317961 Al\n0.333333 0.666667 0.817961 Al\n0.000000 0.000000 0.887435 In\n0.000000 0.000000 0.112565 In\n0.000000 0.000000 0.387435 In\n0.000000 0.000000 0.612565 In\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.666667 0.333333 0.750000 Cl\n0.333333 0.666667 0.250000 Cl\n0.826711 0.653422 0.155928 O\n0.333333 0.666667 0.750000 O\n0.845448 0.690896 0.547678 O\n0.173289 0.826711 0.844072 O\n0.826711 0.173289 0.344072 O\n0.154552 0.845448 0.452322 O\n0.154552 0.845448 0.047678 O\n0.346578 0.173289 0.344072 O\n0.154552 0.309104 0.452322 O\n0.845448 0.154552 0.952322 O\n0.309104 0.154552 0.547678 O\n0.173289 0.826711 0.655928 O\n0.690896 0.845448 0.452322 O\n0.666667 0.333333 0.250000 O\n0.173289 0.346578 0.844072 O\n0.173289 0.346578 0.655928 O\n0.826711 0.653422 0.344072 O\n0.690896 0.845448 0.047678 O\n0.309104 0.154552 0.952322 O\n0.845448 0.154552 0.547678 O\n0.653422 0.826711 0.655928 O\n0.826711 0.173289 0.155928 O\n0.346578 0.173289 0.155928 O\n0.845448 0.690896 0.952322 O\n0.154552 0.309104 0.047678 O\n0.653422 0.826711 0.844072 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Ba",
"Al",
"In",
"Ir",
"Cl",
"O"
],
"chemical_system": "Al-Ba-Cl-In-Ir-O",
"density": 5.973794244102016,
"density_atomic": 0.06141283178017765,
"volume": 781.5956146072564,
"volume_molar": 9.805997517840854,
"formula_full": "Ba10 Al4 In4 Ir2 Cl2 O26",
"formula_reduced": "Ba5Al2In2IrClO13",
"formula_anonymous": "ABC2D2E5F13",
"energy": -324.79599349,
"energy_per_atom": -6.766583197708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.70599349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001867,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.464000Z",
"spacegroup": 194
},
{
"id": "mp-561308",
"created_at": "2022-09-04T14:41:50.315024Z",
"structure_string": "Cu4 H56 C12 N4 Cl12 O8\n1.0\n7.928578 0.000000 0.000000\n0.000000 7.678010 0.000000\n0.000000 0.794537 16.950487\nCu H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.797566 0.531358 0.694553 H\n0.394826 0.898297 0.267948 H\n0.881060 0.415784 0.235591 H\n0.381060 0.584216 0.264409 H\n0.018507 0.373394 0.631488 H\n0.812183 0.403135 0.485524 H\n0.318447 0.597292 0.714066 H\n0.053134 0.241175 0.720114 H\n0.311015 0.900263 0.018837 H\n0.225711 0.016660 0.310506 H\n0.725711 0.983340 0.189494 H\n0.687817 0.403135 0.985524 H\n0.804124 0.084078 0.782932 H\n0.946866 0.758825 0.279886 H\n0.446866 0.241175 0.220114 H\n0.681553 0.402708 0.285934 H\n0.309799 0.433183 0.961149 H\n0.181553 0.597292 0.214066 H\n0.702434 0.531358 0.194553 H\n0.809799 0.566817 0.538851 H\n0.312183 0.596865 0.014476 H\n0.688985 0.099737 0.981163 H\n0.765911 0.271186 0.129778 H\n0.188985 0.900263 0.518837 H\n0.618940 0.415784 0.735591 H\n0.894826 0.101703 0.232052 H\n0.808484 0.929265 0.538584 H\n0.811015 0.099737 0.481163 H\n0.481493 0.373394 0.131488 H\n0.691516 0.929265 0.038584 H\n0.981493 0.626606 0.368512 H\n0.105174 0.898297 0.767948 H\n0.190201 0.433183 0.461149 H\n0.690201 0.566817 0.038851 H\n0.297566 0.468642 0.805447 H\n0.265911 0.728814 0.370222 H\n0.274289 0.016660 0.810506 H\n0.991319 0.859707 0.371226 H\n0.234089 0.728814 0.870222 H\n0.195876 0.915922 0.217068 H\n0.553134 0.758825 0.779886 H\n0.605174 0.101703 0.732052 H\n0.191516 0.070735 0.461416 H\n0.118940 0.584216 0.764409 H\n0.774289 0.983340 0.689494 H\n0.304124 0.915922 0.717068 H\n0.818447 0.402708 0.785934 H\n0.008681 0.140293 0.628774 H\n0.518507 0.626606 0.868512 H\n0.491319 0.140293 0.128774 H\n0.308484 0.070735 0.961416 H\n0.508681 0.859707 0.871226 H\n0.734089 0.271186 0.629778 H\n0.695876 0.084078 0.282932 H\n0.187817 0.596865 0.514476 H\n0.202434 0.468642 0.305447 H\n0.255963 0.585980 0.771668 C\n0.516393 0.252745 0.164332 C\n0.983607 0.252745 0.664332 C\n0.483607 0.747255 0.835668 C\n0.016393 0.747255 0.335668 C\n0.755963 0.414020 0.728332 C\n0.244037 0.585980 0.271668 C\n0.757929 0.093854 0.225134 C\n0.257929 0.906146 0.274866 C\n0.242071 0.906146 0.774866 C\n0.744037 0.414020 0.228332 C\n0.742071 0.093854 0.725134 C\n0.200349 0.741886 0.317172 N\n0.700349 0.258114 0.182828 N\n0.799651 0.258114 0.682828 N\n0.299651 0.741886 0.817172 N\n0.004755 0.255483 0.421900 Cl\n0.007158 0.790221 0.099209 Cl\n0.992842 0.209779 0.900791 Cl\n0.507158 0.209779 0.400791 Cl\n0.492842 0.790221 0.599209 Cl\n0.579491 0.693728 0.399728 Cl\n0.504755 0.744517 0.078100 Cl\n0.920509 0.693728 0.899728 Cl\n0.079491 0.306272 0.100272 Cl\n0.495245 0.255483 0.921900 Cl\n0.995245 0.744517 0.578100 Cl\n0.420509 0.306272 0.600272 Cl\n0.247748 0.542891 0.971653 O\n0.255451 0.962331 0.476469 O\n0.747748 0.457109 0.528347 O\n0.752252 0.457109 0.028347 O\n0.244549 0.962331 0.976469 O\n0.744549 0.037669 0.523531 O\n0.252252 0.542891 0.471653 O\n0.755451 0.037669 0.023531 O\n",
"nsites": 96,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.7125857772571382,
"density_atomic": 0.09303472457097928,
"volume": 1031.8727812942404,
"volume_molar": 6.473003266006887,
"formula_full": "Cu4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CuH14C3NCl3O2",
"formula_anonymous": "ABC2D3E3F14",
"energy": -473.13228749,
"energy_per_atom": -4.928461328020833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.82428749,
"band_gap": 0.458,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9987838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.026000Z",
"spacegroup": 14
},
{
"id": "mp-542264",
"created_at": "2022-09-04T14:41:02.217926Z",
"structure_string": "Ba2 Na2 Ce4 C8 O24 F2\n1.0\n2.574139 -4.458540 0.000000\n2.574139 4.458540 0.000000\n0.000000 0.000000 23.187470\nBa Na Ce C O F\n2 2 4 8 24 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.750000 Na\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.353117 Ce\n0.666667 0.333333 0.853117 Ce\n0.666667 0.333333 0.646883 Ce\n0.333333 0.666667 0.146883 Ce\n0.000000 0.000000 0.677397 C\n0.000000 0.000000 0.177397 C\n0.000000 0.000000 0.322603 C\n0.000000 0.000000 0.822603 C\n0.666667 0.333333 0.432987 C\n0.333333 0.666667 0.932987 C\n0.333333 0.666667 0.567013 C\n0.666667 0.333333 0.067013 C\n0.145182 0.290364 0.676117 O\n0.854818 0.145182 0.176117 O\n0.290364 0.145182 0.176117 O\n0.709636 0.854818 0.676117 O\n0.145182 0.854818 0.676117 O\n0.854818 0.709636 0.323883 O\n0.854818 0.145182 0.323883 O\n0.854818 0.709636 0.176117 O\n0.290364 0.145182 0.323883 O\n0.709636 0.854818 0.823883 O\n0.145182 0.290364 0.823883 O\n0.145182 0.854818 0.823883 O\n0.521109 0.042218 0.434332 O\n0.478891 0.521109 0.934332 O\n0.042218 0.521109 0.934332 O\n0.957782 0.478891 0.434332 O\n0.521109 0.478891 0.434332 O\n0.478891 0.957782 0.565668 O\n0.478891 0.521109 0.565668 O\n0.478891 0.957782 0.934332 O\n0.042218 0.521109 0.565668 O\n0.957782 0.478891 0.065668 O\n0.521109 0.042218 0.065668 O\n0.521109 0.478891 0.065668 O\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ce",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Ce-F-Na-O",
"density": 4.365260612629082,
"density_atomic": 0.07891167607856145,
"volume": 532.2406275870558,
"volume_molar": 7.631495184571403,
"formula_full": "Ba2 Na2 Ce4 C8 O24 F2",
"formula_reduced": "BaNaCe2C4O12F",
"formula_anonymous": "ABCD2E4F12",
"energy": -340.10419209,
"energy_per_atom": -8.097718859285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.69219209,
"band_gap": 0.1565000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9963734,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.501000Z",
"spacegroup": 194
},
{
"id": "mp-699429",
"created_at": "2022-09-04T14:41:03.523553Z",
"structure_string": "V1 H12 C2 S2 O12 F6\n1.0\n3.546792 9.437771 0.000000\n-3.546792 9.437771 0.000000\n0.000000 1.572839 6.459056\nV H C S O F\n1 12 2 2 12 6\ndirect\n0.000000 0.000000 0.000000 V\n0.817281 0.043514 0.690037 H\n0.043514 0.817281 0.690037 H\n0.182719 0.956486 0.309963 H\n0.956486 0.182719 0.309963 H\n0.826785 0.335578 0.700839 H\n0.335578 0.826785 0.700839 H\n0.173215 0.664422 0.299161 H\n0.664422 0.173215 0.299161 H\n0.777555 0.400833 0.927153 H\n0.400833 0.777555 0.927153 H\n0.222445 0.599167 0.072847 H\n0.599167 0.222445 0.072847 H\n0.274260 0.274260 0.711569 C\n0.725740 0.725740 0.288431 C\n0.375468 0.375468 0.689725 S\n0.624532 0.624532 0.310275 S\n0.382692 0.382692 0.904041 O\n0.617308 0.617308 0.095959 O\n0.227072 0.575084 0.575548 O\n0.575084 0.227072 0.575548 O\n0.772928 0.424916 0.424452 O\n0.424916 0.772928 0.424452 O\n0.948842 0.948842 0.746089 O\n0.051158 0.051158 0.253911 O\n0.856861 0.286342 0.845943 O\n0.286342 0.856861 0.845943 O\n0.143139 0.713658 0.154057 O\n0.713658 0.143139 0.154057 O\n0.260709 0.260709 0.520186 F\n0.739291 0.739291 0.479814 F\n0.088770 0.399103 0.814509 F\n0.399103 0.088770 0.814509 F\n0.911230 0.600897 0.185491 F\n0.600897 0.911230 0.185491 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-V",
"density": 1.7555934397957074,
"density_atomic": 0.08094011987359204,
"volume": 432.41843543920044,
"volume_molar": 7.440241958382392,
"formula_full": "V1 H12 C2 S2 O12 F6",
"formula_reduced": "VH12C2S2(O2F)6",
"formula_anonymous": "AB2C2D6E12F12",
"energy": -202.59995372,
"energy_per_atom": -5.7885701062857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.88395372,
"band_gap": 2.4226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.948235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.698000Z",
"spacegroup": 12
},
{
"id": "mp-1195490",
"created_at": "2022-09-04T14:40:56.967276Z",
"structure_string": "Ni4 H128 C16 S8 N8 O64\n1.0\n8.948168 0.000000 0.000000\n0.000000 13.306771 0.000000\n0.000000 0.000000 17.102624\nNi H C S N O\n4 128 16 8 8 64\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 -0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.346750 0.420474 0.121444 H\n0.846750 0.079526 0.878556 H\n0.653250 0.920474 0.378556 H\n0.153250 0.579526 0.621444 H\n0.653250 0.579526 0.878556 H\n0.153250 0.920474 0.121444 H\n0.346750 0.079526 0.621444 H\n0.846750 0.420474 0.378556 H\n0.524202 0.401541 0.132003 H\n0.024202 0.098459 0.867997 H\n0.475798 0.901541 0.367997 H\n0.975798 0.598459 0.632003 H\n0.475798 0.598459 0.867997 H\n0.975798 0.901541 0.132003 H\n0.524202 0.098459 0.632003 H\n0.024202 0.401541 0.367997 H\n0.586218 0.660881 0.081448 H\n0.086218 0.839119 0.918552 H\n0.413782 0.160881 0.418552 H\n0.913782 0.339119 0.581448 H\n0.413782 0.339119 0.918552 H\n0.913782 0.160881 0.081448 H\n0.586218 0.839119 0.581448 H\n0.086218 0.660881 0.418552 H\n0.710334 0.637821 0.017555 H\n0.210334 0.862179 0.982445 H\n0.289666 0.137821 0.482445 H\n0.789666 0.362179 0.517555 H\n0.289666 0.362179 0.982445 H\n0.789666 0.137821 0.017555 H\n0.710334 0.862179 0.517555 H\n0.210334 0.637821 0.482445 H\n0.770347 0.411914 0.026742 H\n0.270347 0.088086 0.973258 H\n0.229653 0.911914 0.473258 H\n0.729653 0.588086 0.526742 H\n0.229653 0.588086 0.973258 H\n0.729653 0.911914 0.026742 H\n0.770347 0.088086 0.526742 H\n0.270347 0.411914 0.473258 H\n0.657280 0.331725 0.988978 H\n0.157280 0.168275 0.011022 H\n0.342720 0.831725 0.511022 H\n0.842720 0.668275 0.488978 H\n0.342720 0.668275 0.011022 H\n0.842720 0.831725 0.988978 H\n0.657280 0.168275 0.488978 H\n0.157280 0.331725 0.511022 H\n0.773884 0.316309 0.170848 H\n0.273884 0.183691 0.829152 H\n0.226116 0.816309 0.329152 H\n0.726116 0.683691 0.670848 H\n0.226116 0.683691 0.829152 H\n0.726116 0.816309 0.170848 H\n0.773884 0.183691 0.670848 H\n0.273884 0.316309 0.329152 H\n0.672445 0.346074 0.242969 H\n0.172445 0.153926 0.757031 H\n0.327555 0.846074 0.257031 H\n0.827555 0.653926 0.742969 H\n0.327555 0.653926 0.757031 H\n0.827555 0.846074 0.242969 H\n0.672445 0.153926 0.742969 H\n0.172445 0.346074 0.257031 H\n0.612667 0.157875 0.114815 H\n0.112667 0.342125 0.885185 H\n0.387333 0.657875 0.385185 H\n0.887333 0.842125 0.614815 H\n0.387333 0.842125 0.885185 H\n0.887333 0.657875 0.114815 H\n0.612667 0.342125 0.614815 H\n0.112667 0.157875 0.385185 H\n0.521873 0.049288 0.101257 H\n0.021873 0.450712 0.898743 H\n0.478127 0.549288 0.398743 H\n0.978127 0.950712 0.601257 H\n0.478127 0.950712 0.898743 H\n0.978127 0.549288 0.101257 H\n0.521873 0.450712 0.601257 H\n0.021873 0.049288 0.398743 H\n0.699338 0.029819 0.202514 H\n0.199338 0.470181 0.797486 H\n0.300662 0.529819 0.297486 H\n0.800662 0.970181 0.702514 H\n0.300662 0.970181 0.797486 H\n0.800662 0.529819 0.202514 H\n0.699338 0.470181 0.702514 H\n0.199338 0.029819 0.297486 H\n0.610026 0.131315 0.255582 H\n0.110026 0.368685 0.744418 H\n0.389974 0.631315 0.244418 H\n0.889974 0.868685 0.755582 H\n0.389974 0.868685 0.744418 H\n0.889974 0.631315 0.255582 H\n0.610026 0.368685 0.755582 H\n0.110026 0.131315 0.244418 H\n0.512285 0.016308 0.238106 H\n0.012285 0.483692 0.761894 H\n0.487715 0.516308 0.261894 H\n0.987715 0.983692 0.738106 H\n0.487715 0.983692 0.761894 H\n0.987715 0.516308 0.238106 H\n0.512285 0.483692 0.738106 H\n0.012285 0.016308 0.261894 H\n0.356562 0.199672 0.096121 H\n0.856562 0.300328 0.903879 H\n0.643438 0.699672 0.403879 H\n0.143438 0.800328 0.596121 H\n0.643438 0.800328 0.903879 H\n0.143438 0.699672 0.096121 H\n0.356562 0.300328 0.596121 H\n0.856562 0.199672 0.403879 H\n0.308386 0.114718 0.172745 H\n0.808386 0.385282 0.827255 H\n0.691614 0.614718 0.327255 H\n0.191614 0.885282 0.672745 H\n0.691614 0.885282 0.827255 H\n0.191614 0.614718 0.172745 H\n0.308386 0.385282 0.672745 H\n0.808386 0.114718 0.327255 H\n0.413298 0.226391 0.194605 H\n0.913298 0.273609 0.805395 H\n0.586702 0.726391 0.305395 H\n0.086702 0.773609 0.694605 H\n0.586702 0.773609 0.805395 H\n0.086702 0.726391 0.194605 H\n0.413298 0.273609 0.694605 H\n0.913298 0.226391 0.305395 H\n0.594393 0.069098 0.214468 C\n0.094393 0.430902 0.785532 C\n0.405607 0.569098 0.285532 C\n0.905607 0.930902 0.714468 C\n0.405607 0.930902 0.785532 C\n0.905607 0.569098 0.214468 C\n0.594393 0.430902 0.714468 C\n0.094393 0.069098 0.285532 C\n0.393075 0.167104 0.151440 C\n0.893075 0.332896 0.848560 C\n0.606925 0.667104 0.348560 C\n0.106925 0.832896 0.651440 C\n0.606925 0.832896 0.848560 C\n0.106925 0.667104 0.151440 C\n0.393075 0.332896 0.651440 C\n0.893075 0.167104 0.348560 C\n0.943663 0.657380 0.905614 S\n0.443663 0.842620 0.094386 S\n0.056337 0.157380 0.594386 S\n0.556337 0.342620 0.405614 S\n0.056337 0.342620 0.094386 S\n0.556337 0.157380 0.905614 S\n0.943663 0.842620 0.405614 S\n0.443663 0.657380 0.594386 S\n0.534941 0.110616 0.139771 N\n0.034941 0.389384 0.860229 N\n0.465059 0.610616 0.360229 N\n0.965059 0.889384 0.639771 N\n0.465059 0.889384 0.860229 N\n0.965059 0.610616 0.139771 N\n0.534941 0.389384 0.639771 N\n0.034941 0.110616 0.360229 N\n0.864751 0.700201 0.975736 O\n0.364751 0.799799 0.024264 O\n0.135249 0.200201 0.524264 O\n0.635249 0.299799 0.475736 O\n0.135249 0.299799 0.024264 O\n0.635249 0.200201 0.975736 O\n0.864751 0.799799 0.475736 O\n0.364751 0.700201 0.524264 O\n0.831631 0.614895 0.849643 O\n0.331631 0.885105 0.150357 O\n0.168369 0.114895 0.650357 O\n0.668369 0.385105 0.349643 O\n0.168369 0.385105 0.150357 O\n0.668369 0.114895 0.849643 O\n0.831631 0.885105 0.349643 O\n0.331631 0.614895 0.650357 O\n0.030739 0.738573 0.866308 O\n0.530739 0.761427 0.133692 O\n0.969261 0.238573 0.633692 O\n0.469261 0.261427 0.366308 O\n0.969261 0.261427 0.133692 O\n0.469261 0.238573 0.866308 O\n0.030739 0.761427 0.366308 O\n0.530739 0.738573 0.633692 O\n0.047071 0.575590 0.931439 O\n0.547071 0.924410 0.068561 O\n0.952929 0.075590 0.568561 O\n0.452929 0.424410 0.431439 O\n0.952929 0.424410 0.068561 O\n0.452929 0.075590 0.931439 O\n0.047071 0.924410 0.431439 O\n0.547071 0.575590 0.568561 O\n0.448261 0.448135 0.110964 O\n0.948261 0.051865 0.889036 O\n0.551739 0.948135 0.389036 O\n0.051739 0.551865 0.610964 O\n0.551739 0.551865 0.889036 O\n0.051739 0.948135 0.110964 O\n0.448261 0.051865 0.610964 O\n0.948261 0.448135 0.389036 O\n0.638221 0.604962 0.053570 O\n0.138221 0.895038 0.946430 O\n0.361779 0.104962 0.446430 O\n0.861779 0.395038 0.553570 O\n0.361779 0.395038 0.946430 O\n0.861779 0.104962 0.053570 O\n0.638221 0.895038 0.553570 O\n0.138221 0.604962 0.446430 O\n0.679543 0.404550 0.994272 O\n0.179543 0.095450 0.005728 O\n0.320457 0.904550 0.505728 O\n0.820457 0.595450 0.494272 O\n0.320457 0.595450 0.005728 O\n0.820457 0.904550 0.994272 O\n0.679543 0.095450 0.494272 O\n0.179543 0.404550 0.505728 O\n0.669756 0.328535 0.186922 O\n0.169756 0.171465 0.813078 O\n0.330244 0.828535 0.313078 O\n0.830244 0.671465 0.686922 O\n0.330244 0.671465 0.813078 O\n0.830244 0.828535 0.186922 O\n0.669756 0.171465 0.686922 O\n0.169756 0.328535 0.313078 O\n",
"nsites": 228,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.588836203369097,
"density_atomic": 0.11196061793558174,
"volume": 2036.430346706226,
"volume_molar": 5.378802717456358,
"formula_full": "Ni4 H128 C16 S8 N8 O64",
"formula_reduced": "NiH32C4S2(NO8)2",
"formula_anonymous": "AB2C2D4E16F32",
"energy": -1250.5190904,
"energy_per_atom": -5.48473285263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1193.4990904,
"band_gap": 4.9927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.859000Z",
"spacegroup": 61
},
{
"id": "mp-690769",
"created_at": "2022-09-04T14:41:01.973726Z",
"structure_string": "Cu1 P2 H12 N2 O8 F2\n1.0\n2.648169 6.759470 0.000000\n-2.648169 6.759470 0.000000\n0.000000 2.635272 7.018997\nCu P H N O F\n1 2 12 2 8 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.623790 0.623790 0.783771 P\n0.376210 0.376210 0.216229 P\n0.867673 0.168717 0.654109 H\n0.168717 0.867673 0.654109 H\n0.132327 0.831283 0.345891 H\n0.831283 0.132327 0.345891 H\n0.185019 0.498622 0.821173 H\n0.498622 0.185019 0.821173 H\n0.814981 0.501378 0.178827 H\n0.501378 0.814981 0.178827 H\n0.373302 0.373302 0.611513 H\n0.626698 0.626698 0.388487 H\n0.246455 0.246455 0.769362 H\n0.753545 0.753545 0.230638 H\n0.325364 0.325364 0.755758 N\n0.674636 0.674636 0.244242 N\n0.562003 0.562003 0.648349 O\n0.437997 0.437997 0.351651 O\n0.375283 0.857181 0.900638 O\n0.857181 0.375283 0.900638 O\n0.624717 0.142819 0.099362 O\n0.142819 0.624717 0.099362 O\n0.975339 0.975339 0.707840 O\n0.024661 0.024661 0.292160 O\n0.746518 0.746518 0.644311 F\n0.253482 0.253482 0.355689 F\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Cu",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O-P",
"density": 2.1912535970092346,
"density_atomic": 0.10744850308109219,
"volume": 251.2831656633029,
"volume_molar": 5.604676274973365,
"formula_full": "Cu1 P2 H12 N2 O8 F2",
"formula_reduced": "CuP2H12N2(O4F)2",
"formula_anonymous": "AB2C2D2E8F12",
"energy": -155.89122129,
"energy_per_atom": -5.773748936666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.74922129,
"band_gap": 0.0582,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9986589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.786000Z",
"spacegroup": 12
}
]
}