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=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12182",
"results": [
{
"id": "mp-1210786",
"created_at": "2022-09-04T14:47:43.263446Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4\n1.0\n10.370537 0.000000 0.000000\n0.000000 7.440066 0.000000\n0.000000 3.615018 10.405167\nNa Ca Zr Nb Si O F\n4 8 2 2 8 32 4\ndirect\n0.827378 0.687513 0.881605 Na\n0.327378 0.312487 0.118395 Na\n0.672260 0.551903 0.632319 Na\n0.172260 0.448097 0.367681 Na\n0.559125 0.445638 0.349009 Ca\n0.059125 0.554362 0.650991 Ca\n0.943600 0.301247 0.158144 Ca\n0.443600 0.698753 0.841856 Ca\n0.944326 0.795499 0.150167 Ca\n0.444326 0.204501 0.849833 Ca\n0.176639 0.946076 0.368573 Ca\n0.676639 0.053924 0.631427 Ca\n0.544026 0.949433 0.339884 Zr\n0.044026 0.050567 0.660116 Zr\n0.304768 0.826535 0.118910 Nb\n0.804768 0.173465 0.881090 Nb\n0.872376 0.437856 0.439267 Si\n0.372376 0.562144 0.560733 Si\n0.629570 0.797378 0.083864 Si\n0.129570 0.202622 0.916136 Si\n0.872015 0.875103 0.433662 Si\n0.372015 0.124897 0.566338 Si\n0.624415 0.365270 0.073378 Si\n0.124415 0.634730 0.926622 Si\n0.723968 0.927376 0.458420 O\n0.223968 0.072624 0.541580 O\n0.975174 0.907269 0.538491 O\n0.475174 0.092731 0.461509 O\n0.761644 0.308898 0.021019 O\n0.261644 0.691102 0.978981 O\n0.883613 0.638760 0.476792 O\n0.383613 0.361240 0.523208 O\n0.729696 0.351289 0.487325 O\n0.229696 0.648711 0.512675 O\n0.900511 0.483854 0.287602 O\n0.400511 0.516146 0.712398 O\n0.375187 0.965369 0.244331 O\n0.875187 0.034631 0.755669 O\n0.932080 0.976443 0.291564 O\n0.432080 0.023557 0.708436 O\n0.595874 0.229448 0.221811 O\n0.095874 0.770552 0.778189 O\n0.630552 0.786878 0.234730 O\n0.130552 0.213122 0.765270 O\n0.002401 0.615469 0.021300 O\n0.502401 0.384531 0.978700 O\n0.652335 0.576429 0.089024 O\n0.152335 0.423571 0.910976 O\n0.156795 0.770958 0.219084 O\n0.656795 0.229042 0.780916 O\n0.493912 0.680830 0.473578 O\n0.993912 0.319170 0.526422 O\n0.759632 0.905734 0.010827 O\n0.259632 0.094266 0.989173 O\n0.494097 0.877184 0.009042 O\n0.994097 0.122816 0.990958 O\n0.649733 0.744934 0.760277 F\n0.149733 0.255066 0.239723 F\n0.379298 0.545095 0.225365 F\n0.879298 0.454905 0.774635 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Nb",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-Nb-O-Si-Zr",
"density": 3.2959050368639713,
"density_atomic": 0.07473502119539578,
"volume": 802.8364619463898,
"volume_molar": 8.057990301835906,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O32 F4",
"formula_reduced": "Na2Ca4ZrNbSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -469.28302338,
"energy_per_atom": -7.821383722999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.45102338,
"band_gap": 0.6702000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0075945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.545000Z",
"spacegroup": 4
},
{
"id": "mp-1219693",
"created_at": "2022-09-04T14:48:18.760610Z",
"structure_string": "Sb4 H6 C6 S2 Cl12 O10 F6\n1.0\n7.094945 0.000000 0.000000\n-2.639896 9.624386 0.000000\n-0.011129 -0.099928 14.432436\nSb H C S Cl O F\n4 6 6 2 12 10 6\ndirect\n0.657596 0.272851 0.863116 Sb\n0.341353 0.726922 0.363251 Sb\n0.342404 0.727149 0.136884 Sb\n0.658647 0.273078 0.636749 Sb\n0.301771 0.571005 0.751442 H\n0.698229 0.428995 0.248558 H\n0.072218 0.585026 0.693467 H\n0.927782 0.414974 0.306533 H\n0.858096 0.664750 0.195785 H\n0.141904 0.335250 0.804215 H\n0.915304 0.921250 0.749909 C\n0.084696 0.078750 0.250091 C\n0.148272 0.524851 0.734923 C\n0.851728 0.475149 0.265077 C\n0.064310 0.397299 0.765084 C\n0.935690 0.602701 0.234916 C\n0.678468 0.973442 0.749632 S\n0.321532 0.026558 0.250368 S\n0.643095 0.502750 0.884716 Cl\n0.356265 0.497556 0.384535 Cl\n0.356905 0.497250 0.115284 Cl\n0.643735 0.502444 0.615465 Cl\n0.396162 0.167586 0.958718 Cl\n0.602470 0.833237 0.459517 Cl\n0.603838 0.832414 0.041282 Cl\n0.397530 0.166763 0.540483 Cl\n0.907258 0.283259 0.971273 Cl\n0.089079 0.717028 0.469312 Cl\n0.092742 0.716741 0.028727 Cl\n0.910921 0.282972 0.530688 Cl\n0.495611 0.236572 0.749381 O\n0.504389 0.763428 0.250619 O\n0.867100 0.329477 0.752152 O\n0.132900 0.670523 0.247848 O\n0.695645 0.059774 0.835875 O\n0.303890 0.941109 0.336145 O\n0.304355 0.940226 0.164125 O\n0.696110 0.058891 0.663855 O\n0.524134 0.847305 0.749571 O\n0.475866 0.152695 0.250429 O\n0.921696 0.845110 0.825962 F\n0.077569 0.155893 0.326433 F\n0.078304 0.154890 0.174038 F\n0.922431 0.844107 0.673567 F\n0.068558 0.034404 0.750162 F\n0.931442 0.965596 0.249838 F\n",
"nsites": 46,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.238798796320685,
"density_atomic": 0.04667626808181796,
"volume": 985.5115220301558,
"volume_molar": 12.901932839711822,
"formula_full": "Sb4 H6 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H3C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E3F5G6",
"energy": -239.28860763,
"energy_per_atom": -5.201926252826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.27860763,
"band_gap": 1.6573,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.629000Z",
"spacegroup": 2
},
{
"id": "mp-743972",
"created_at": "2022-09-04T14:48:19.525717Z",
"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 55,
"nelements": 7,
"elements": [
"K",
"Na",
"Nb",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-K-Na-Nb-O-Si",
"density": 3.341927044775775,
"density_atomic": 0.07891748325950725,
"volume": 696.9304864822094,
"volume_molar": 7.630933617329349,
"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
"formula_reduced": "K2NaNb2Fe7Si8H4O31",
"formula_anonymous": "AB2C2D4E7F8G31",
"energy": -431.88874126,
"energy_per_atom": -7.852522568363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.79974126,
"band_gap": 0.1119000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.9999623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.478000Z",
"spacegroup": 2
},
{
"id": "mp-1195948",
"created_at": "2022-09-04T14:48:14.560499Z",
"structure_string": "Ag4 H4 Pb4 C8 S4 N8 O4\n1.0\n0.000000 4.110754 0.000000\n0.000000 0.000000 7.361863\n21.946783 0.000000 0.000000\nAg H Pb C S N O\n4 4 4 8 4 8 4\ndirect\n0.250000 0.509957 0.301730 Ag\n0.250000 0.990043 0.801730 Ag\n0.750000 0.490043 0.698270 Ag\n0.750000 0.009957 0.198270 Ag\n0.250000 0.789481 0.547880 H\n0.250000 0.710519 0.047880 H\n0.750000 0.210519 0.452120 H\n0.750000 0.289481 0.952120 H\n0.250000 0.191616 0.543493 Pb\n0.250000 0.308384 0.043493 Pb\n0.750000 0.808384 0.456507 Pb\n0.750000 0.691616 0.956507 Pb\n0.250000 0.462792 0.396669 C\n0.250000 0.037208 0.896669 C\n0.750000 0.537208 0.603331 C\n0.750000 0.962792 0.103331 C\n0.750000 0.537569 0.177020 C\n0.750000 0.962431 0.677020 C\n0.250000 0.462431 0.822980 C\n0.250000 0.037569 0.322980 C\n0.750000 0.645344 0.243134 S\n0.750000 0.854656 0.743134 S\n0.250000 0.354656 0.756866 S\n0.250000 0.145344 0.256866 S\n0.750000 0.461376 0.129582 N\n0.750000 0.038624 0.629582 N\n0.250000 0.538624 0.870418 N\n0.250000 0.961376 0.370418 N\n0.250000 0.409849 0.447183 N\n0.250000 0.090151 0.947183 N\n0.750000 0.590151 0.552817 N\n0.750000 0.909849 0.052817 N\n0.250000 0.872824 0.513237 O\n0.250000 0.627176 0.013237 O\n0.750000 0.127176 0.486763 O\n0.750000 0.372824 0.986763 O\n",
"nsites": 36,
"nelements": 7,
"elements": [
"Ag",
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O-Pb-S",
"density": 4.162031309862073,
"density_atomic": 0.05420288612910236,
"volume": 664.1712752020976,
"volume_molar": 11.110369188932582,
"formula_full": "Ag4 H4 Pb4 C8 S4 N8 O4",
"formula_reduced": "AgHPbC2SN2O",
"formula_anonymous": "ABCDEF2G2",
"energy": -229.23052597,
"energy_per_atom": -6.3675146102777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.86652597,
"band_gap": 3.1811000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.41e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:04.772000Z",
"spacegroup": 62
},
{
"id": "mp-1202925",
"created_at": "2022-09-04T14:48:21.526809Z",
"structure_string": "Sb4 H10 C6 S2 Cl12 O10 F6\n1.0\n14.480530 0.000000 0.000000\n0.000000 7.069092 0.000000\n0.000000 2.615496 9.694213\nSb H C S Cl O F\n4 10 6 2 12 10 6\ndirect\n0.361270 0.660260 0.727167 Sb\n0.861270 0.339740 0.272833 Sb\n0.638730 0.339740 0.272833 Sb\n0.138730 0.660260 0.727167 Sb\n0.311512 0.132483 0.660408 H\n0.811512 0.867517 0.339592 H\n0.688488 0.867517 0.339592 H\n0.188488 0.132483 0.660408 H\n0.250000 0.301766 0.426875 H\n0.750000 0.698234 0.573125 H\n0.188044 0.087550 0.419151 H\n0.688044 0.912450 0.580849 H\n0.811956 0.912450 0.580849 H\n0.311956 0.087550 0.419151 H\n0.250000 0.080044 0.616797 C\n0.750000 0.919956 0.383203 C\n0.250000 0.140710 0.461070 C\n0.750000 0.859290 0.538930 C\n0.250000 0.915846 0.078812 C\n0.750000 0.084154 0.921188 C\n0.250000 0.678188 0.026302 S\n0.750000 0.321812 0.973698 S\n0.384754 0.641322 0.500325 Cl\n0.884754 0.358678 0.499675 Cl\n0.615246 0.358678 0.499675 Cl\n0.115246 0.641322 0.500325 Cl\n0.458323 0.400057 0.830654 Cl\n0.958323 0.599943 0.169346 Cl\n0.541677 0.599943 0.169346 Cl\n0.041677 0.400057 0.830654 Cl\n0.470073 0.908333 0.716647 Cl\n0.970073 0.091667 0.283353 Cl\n0.529927 0.091667 0.283353 Cl\n0.029927 0.908333 0.716647 Cl\n0.250000 0.864552 0.672675 O\n0.750000 0.135448 0.327325 O\n0.250000 0.492940 0.762338 O\n0.750000 0.507060 0.237662 O\n0.335638 0.695092 0.940322 O\n0.835638 0.304908 0.059678 O\n0.664362 0.304908 0.059678 O\n0.164362 0.695092 0.940322 O\n0.250000 0.524774 0.151241 O\n0.750000 0.475226 0.848759 O\n0.250000 0.069450 0.966660 F\n0.750000 0.930550 0.033340 F\n0.325961 0.922520 0.154986 F\n0.825961 0.077480 0.845014 F\n0.674039 0.077480 0.845014 F\n0.174039 0.922520 0.154986 F\n",
"nsites": 50,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-F-H-O-S-Sb",
"density": 2.230138996156349,
"density_atomic": 0.05038593883092134,
"volume": 992.3403465356392,
"volume_molar": 11.952026497329594,
"formula_full": "Sb4 H10 C6 S2 Cl12 O10 F6",
"formula_reduced": "Sb2H5C3SCl6O5F3",
"formula_anonymous": "AB2C3D3E5F5G6",
"energy": -256.20536394,
"energy_per_atom": -5.1241072787999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.19536394,
"band_gap": 2.6963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:57.661000Z",
"spacegroup": 11
},
{
"id": "mp-1225035",
"created_at": "2022-09-04T14:47:01.629039Z",
"structure_string": "La2 P4 H88 C28 N14 Cl8 O4\n1.0\n5.547991 9.012153 0.000000\n-5.547991 9.012153 0.000000\n0.000000 2.645126 16.130042\nLa P H C N Cl O\n2 4 88 28 14 8 4\ndirect\n0.256109 0.749017 0.751783 La\n0.749017 0.256109 0.251783 La\n0.870436 0.850301 0.854127 P\n0.147930 0.130099 0.645730 P\n0.130099 0.147930 0.145730 P\n0.850301 0.870436 0.354127 P\n0.558828 0.185970 0.846021 H\n0.812483 0.442224 0.653376 H\n0.442224 0.812483 0.153376 H\n0.185970 0.558828 0.346021 H\n0.820602 0.138195 0.929988 H\n0.861274 0.180051 0.569458 H\n0.180051 0.861274 0.069458 H\n0.138195 0.820602 0.429988 H\n0.776340 0.221129 0.828129 H\n0.776945 0.225332 0.670812 H\n0.225332 0.776945 0.170812 H\n0.221129 0.776340 0.328129 H\n0.916962 0.593353 0.753227 H\n0.405836 0.081611 0.747181 H\n0.081611 0.405836 0.247181 H\n0.593353 0.916962 0.253227 H\n0.696478 0.981997 0.722787 H\n0.017491 0.303488 0.777270 H\n0.303488 0.017491 0.277270 H\n0.981997 0.696478 0.222787 H\n0.572653 0.010810 0.868678 H\n0.987923 0.428122 0.631043 H\n0.428122 0.987923 0.131043 H\n0.010810 0.572653 0.368678 H\n0.336660 0.470807 0.085932 H\n0.586718 0.569812 0.448076 H\n0.569812 0.586718 0.948076 H\n0.470807 0.336660 0.585933 H\n0.740801 0.622001 0.792887 H\n0.377667 0.257637 0.707886 H\n0.257637 0.377667 0.207886 H\n0.622001 0.740801 0.292887 H\n0.872419 0.586106 0.862626 H\n0.413635 0.126195 0.637869 H\n0.126195 0.413635 0.137869 H\n0.586106 0.872419 0.362626 H\n0.441942 0.563462 0.088540 H\n0.441895 0.633661 0.385356 H\n0.633661 0.441895 0.885356 H\n0.563462 0.441942 0.588540 H\n0.768368 0.676911 0.038301 H\n0.322465 0.231271 0.461702 H\n0.231271 0.322465 0.961702 H\n0.676911 0.768368 0.538301 H\n0.093020 0.707795 0.956630 H\n0.291814 0.907577 0.543804 H\n0.907577 0.291814 0.043804 H\n0.707795 0.093020 0.456630 H\n0.943793 0.072094 0.841773 H\n0.926129 0.057340 0.658218 H\n0.057340 0.926129 0.158218 H\n0.072094 0.943793 0.341773 H\n0.649792 0.844072 0.708097 H\n0.155497 0.349983 0.791795 H\n0.349983 0.155497 0.291795 H\n0.844072 0.649792 0.208097 H\n0.320762 0.615421 0.008883 H\n0.419240 0.710341 0.481227 H\n0.710341 0.419240 0.981227 H\n0.615421 0.320762 0.508883 H\n0.596799 0.097595 0.947288 H\n0.900417 0.403940 0.552463 H\n0.403940 0.900417 0.052463 H\n0.097595 0.596799 0.447288 H\n0.972732 0.824702 0.031102 H\n0.175045 0.027316 0.468971 H\n0.027316 0.175045 0.968971 H\n0.824702 0.972732 0.531102 H\n0.701773 0.865051 0.034515 H\n0.134256 0.298498 0.465458 H\n0.298498 0.134256 0.965458 H\n0.865051 0.701773 0.534515 H\n0.008220 0.641775 0.041851 H\n0.357964 0.992082 0.458332 H\n0.992082 0.357964 0.958332 H\n0.641775 0.008220 0.541851 H\n0.666989 0.786338 0.955608 H\n0.212708 0.333146 0.544538 H\n0.333146 0.212708 0.044538 H\n0.786338 0.666989 0.455608 H\n0.822209 0.830757 0.671001 H\n0.168865 0.177513 0.829079 H\n0.177513 0.168865 0.329079 H\n0.830757 0.822209 0.171001 H\n0.454635 0.410209 0.947076 H\n0.410209 0.454635 0.447076 H\n0.558603 0.327711 0.029408 H\n0.327711 0.558603 0.529408 H\n0.746768 0.773742 0.996343 C\n0.225507 0.253391 0.503669 C\n0.253391 0.225507 0.003669 C\n0.773742 0.746768 0.496343 C\n0.994275 0.733366 0.996620 C\n0.266257 0.005998 0.503493 C\n0.005998 0.266257 0.003493 C\n0.733367 0.994275 0.496620 C\n0.616378 0.082233 0.880400 C\n0.916355 0.384637 0.619199 C\n0.384637 0.916355 0.119199 C\n0.082233 0.616378 0.380400 C\n0.736075 0.867205 0.721203 C\n0.132275 0.263624 0.778909 C\n0.263624 0.132275 0.278909 C\n0.867205 0.736075 0.221203 C\n0.832170 0.639570 0.802889 C\n0.359839 0.166503 0.697560 C\n0.166503 0.359839 0.197560 C\n0.639570 0.832170 0.302889 C\n0.831170 0.118463 0.864175 C\n0.880068 0.169751 0.635367 C\n0.169751 0.880068 0.135367 C\n0.118463 0.831170 0.364175 C\n0.392831 0.526858 0.048186 C\n0.471243 0.613070 0.449181 C\n0.613070 0.471243 0.949181 C\n0.526858 0.392831 0.548186 C\n0.878192 0.760971 0.946968 N\n0.238288 0.122206 0.553098 N\n0.122206 0.238288 0.053098 N\n0.760971 0.878192 0.446968 N\n0.768142 0.024791 0.852843 N\n0.973835 0.232729 0.646992 N\n0.232729 0.973835 0.146992 N\n0.024791 0.768142 0.352843 N\n0.786814 0.792955 0.801459 N\n0.206426 0.212456 0.698710 N\n0.212456 0.206426 0.198710 N\n0.792955 0.786814 0.301459 N\n0.505931 0.423964 0.993188 N\n0.423964 0.505931 0.493188 N\n0.337357 0.475310 0.839430 Cl\n0.519459 0.667720 0.664539 Cl\n0.667720 0.519459 0.164539 Cl\n0.475310 0.337357 0.339430 Cl\n0.165764 0.663222 0.617792 Cl\n0.329663 0.845570 0.878292 Cl\n0.845570 0.329663 0.378292 Cl\n0.663222 0.165764 0.117792 Cl\n0.019832 0.826528 0.820776 O\n0.170931 0.980576 0.678220 O\n0.980576 0.170931 0.178220 O\n0.826528 0.019832 0.320776 O\n",
"nsites": 148,
"nelements": 7,
"elements": [
"La",
"P",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-La-N-O-P",
"density": 1.4108241823424266,
"density_atomic": 0.09175546013520161,
"volume": 1612.9830288238115,
"volume_molar": 6.563250569640629,
"formula_full": "La2 P4 H88 C28 N14 Cl8 O4",
"formula_reduced": "LaP2H44C14N7(Cl2O)2",
"formula_anonymous": "AB2C2D4E7F14G44",
"energy": -809.4292381500001,
"energy_per_atom": -5.469116473986487,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -796.71523815,
"band_gap": 3.7069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0561759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.162000Z",
"spacegroup": 9
},
{
"id": "mp-1200564",
"created_at": "2022-09-04T14:46:56.095422Z",
"structure_string": "Zn2 Si6 Ge2 H70 C26 Br2 O2\n1.0\n10.114176 0.000000 0.000000\n-1.386504 10.934594 0.000000\n-3.729695 -1.026150 13.277225\nZn Si Ge H C Br O\n2 6 2 70 26 2 2\ndirect\n0.904200 0.868519 0.910908 Zn\n0.095800 0.131481 0.089092 Zn\n0.089628 0.725535 0.733489 Si\n0.910372 0.274465 0.266511 Si\n0.730387 0.552708 0.738862 Si\n0.269613 0.447292 0.261138 Si\n0.746519 0.872888 0.619091 Si\n0.253481 0.127112 0.380909 Si\n0.863295 0.752590 0.748873 Ge\n0.136705 0.247410 0.251127 Ge\n0.226405 0.907231 0.848113 H\n0.773595 0.092769 0.151887 H\n0.317508 0.852820 0.764906 H\n0.682492 0.147180 0.235094 H\n0.184149 0.944395 0.720077 H\n0.815851 0.055605 0.279923 H\n0.734416 0.469835 0.567063 H\n0.265584 0.530165 0.432937 H\n0.870089 0.422626 0.662580 H\n0.129911 0.577374 0.337420 H\n0.696659 0.351609 0.643567 H\n0.303341 0.648391 0.356433 H\n0.602353 0.917611 0.955739 H\n0.397647 0.082389 0.044261 H\n0.560696 0.761589 0.905655 H\n0.439304 0.238411 0.094345 H\n0.174084 0.635275 0.898929 H\n0.825916 0.364725 0.101071 H\n0.106070 0.516885 0.799833 H\n0.893930 0.483115 0.200167 H\n0.272134 0.602633 0.813956 H\n0.727866 0.397367 0.186044 H\n0.620395 0.625177 0.125280 H\n0.379605 0.374823 0.874720 H\n0.655482 0.754018 0.213093 H\n0.344518 0.245982 0.786907 H\n0.846995 0.687476 0.111082 H\n0.153005 0.312524 0.888918 H\n0.853206 0.838985 0.163482 H\n0.146794 0.161015 0.836518 H\n0.624163 0.704704 0.483650 H\n0.375837 0.295296 0.516350 H\n0.643262 0.850390 0.434013 H\n0.356738 0.149610 0.565987 H\n0.786838 0.767393 0.467254 H\n0.213162 0.232607 0.532746 H\n0.504541 0.596584 0.625749 H\n0.495459 0.403416 0.374251 H\n0.481698 0.466696 0.694773 H\n0.518302 0.533304 0.305227 H\n0.506450 0.617637 0.754212 H\n0.493550 0.382363 0.245788 H\n0.882848 0.471129 0.889734 H\n0.117152 0.528871 0.110266 H\n0.747663 0.537355 0.922386 H\n0.252337 0.462645 0.077614 H\n0.711753 0.390219 0.854371 H\n0.288247 0.609781 0.145629 H\n0.508006 0.835354 0.644701 H\n0.491994 0.164646 0.355299 H\n0.606195 0.971558 0.715902 H\n0.393805 0.028442 0.284098 H\n0.534074 0.971985 0.583836 H\n0.465926 0.028015 0.416164 H\n0.519262 0.872108 0.096071 H\n0.480738 0.127892 0.903929 H\n0.442168 0.729042 0.030724 H\n0.557832 0.270958 0.969276 H\n0.049237 0.738652 0.547182 H\n0.950763 0.261348 0.452818 H\n0.196464 0.666472 0.600563 H\n0.803536 0.333528 0.399437 H\n0.027270 0.582611 0.575867 H\n0.972730 0.417389 0.424133 H\n0.953774 0.004830 0.593724 H\n0.046226 0.995170 0.406276 H\n0.799107 0.072339 0.553028 H\n0.200893 0.927661 0.446972 H\n0.886554 0.078850 0.683687 H\n0.113446 0.921150 0.316313 H\n0.215449 0.872270 0.770405 C\n0.784551 0.127730 0.229595 C\n0.761659 0.439739 0.643763 C\n0.238341 0.560261 0.356237 C\n0.607845 0.822021 0.975199 C\n0.392155 0.177979 0.024801 C\n0.166653 0.608670 0.820071 C\n0.833347 0.391330 0.179929 C\n0.648668 0.725569 0.134618 C\n0.351332 0.274431 0.865382 C\n0.786488 0.764032 0.110933 C\n0.213512 0.235968 0.889067 C\n0.695637 0.790024 0.489133 C\n0.304363 0.209976 0.510867 C\n0.537787 0.560164 0.699881 C\n0.462213 0.439836 0.300119 C\n0.772598 0.482116 0.863559 C\n0.227402 0.517884 0.136441 C\n0.583156 0.916039 0.643954 C\n0.416844 0.083961 0.356046 C\n0.541438 0.789154 0.059774 C\n0.458562 0.210846 0.940226 C\n0.088989 0.673083 0.601650 C\n0.911011 0.326917 0.398350 C\n0.858424 0.020985 0.612523 C\n0.141576 0.979015 0.387477 C\n0.878732 0.097384 0.938568 Br\n0.121268 0.902616 0.061432 Br\n0.753057 0.805369 0.009547 O\n0.246943 0.194631 0.990453 O\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Zn",
"Si",
"Ge",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Ge-H-O-Si-Zn",
"density": 1.1526304818312592,
"density_atomic": 0.07491213956235893,
"volume": 1468.3868414735769,
"volume_molar": 8.038938408623352,
"formula_full": "Zn2 Si6 Ge2 H70 C26 Br2 O2",
"formula_reduced": "ZnSi3GeH35C13BrO",
"formula_anonymous": "ABCDE3F13G35",
"energy": -560.74061595,
"energy_per_atom": -5.097641963181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.36661595,
"band_gap": 3.4324000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.912000Z",
"spacegroup": 2
},
{
"id": "mp-1199984",
"created_at": "2022-09-04T14:46:30.225111Z",
"structure_string": "B44 H44 C16 S4 I40 N4 F4\n1.0\n10.556242 0.000000 -0.575875\n0.000000 17.499633 0.000000\n0.015929 0.000000 18.418701\nB H C S I N F\n44 44 16 4 40 4 4\ndirect\n0.232133 0.860841 0.899095 B\n0.732133 0.639159 0.399095 B\n0.767867 0.139159 0.100905 B\n0.267867 0.360841 0.600905 B\n0.152688 0.817475 0.972263 B\n0.652688 0.682525 0.472263 B\n0.847312 0.182525 0.027737 B\n0.347312 0.317475 0.527737 B\n0.268226 0.784148 0.040242 B\n0.768226 0.715852 0.540242 B\n0.731774 0.215852 0.959758 B\n0.231774 0.284148 0.459758 B\n0.418970 0.812045 0.010482 B\n0.918970 0.687955 0.510482 B\n0.581030 0.187955 0.989518 B\n0.081030 0.312045 0.489518 B\n0.397526 0.858526 0.923092 B\n0.897526 0.641474 0.423092 B\n0.602474 0.141474 0.076908 B\n0.102474 0.358526 0.576908 B\n0.176728 0.765897 0.889489 B\n0.676728 0.734103 0.389489 B\n0.823272 0.234103 0.110511 B\n0.323272 0.265897 0.610511 B\n0.199416 0.718296 0.975878 B\n0.699416 0.781704 0.475878 B\n0.800584 0.281704 0.024122 B\n0.300584 0.218296 0.524122 B\n0.366501 0.715225 0.999702 B\n0.866501 0.784775 0.499702 B\n0.633499 0.284775 0.000298 B\n0.133499 0.215225 0.500298 B\n0.446752 0.761572 0.928244 B\n0.946752 0.738428 0.428244 B\n0.553248 0.238428 0.071756 B\n0.053248 0.261572 0.571756 B\n0.329668 0.791000 0.859399 B\n0.829668 0.709000 0.359399 B\n0.670332 0.209000 0.140601 B\n0.170332 0.291000 0.640601 B\n0.310392 0.702907 0.906640 B\n0.810392 0.797093 0.406640 B\n0.689608 0.297093 0.093360 B\n0.189608 0.202907 0.593360 B\n0.200814 0.969892 0.017189 H\n0.700814 0.530108 0.517189 H\n0.799186 0.030108 0.982811 H\n0.299186 0.469892 0.482811 H\n0.359554 0.974285 0.023651 H\n0.859554 0.525715 0.523651 H\n0.640446 0.025715 0.976349 H\n0.140446 0.474285 0.476349 H\n0.295435 0.098912 0.174040 H\n0.795435 0.401088 0.674040 H\n0.704565 0.901088 0.825960 H\n0.204565 0.598912 0.325960 H\n0.150712 0.078588 0.216255 H\n0.650712 0.421412 0.716255 H\n0.849288 0.921412 0.783745 H\n0.349288 0.578588 0.283745 H\n0.235970 0.001879 0.174193 H\n0.735970 0.498121 0.674193 H\n0.764030 0.998121 0.825807 H\n0.264030 0.501879 0.325807 H\n0.156063 0.988351 0.346947 H\n0.656063 0.511649 0.846947 H\n0.843937 0.011649 0.653053 H\n0.343937 0.488351 0.153053 H\n0.303120 0.946885 0.379024 H\n0.803120 0.553115 0.879024 H\n0.696880 0.053115 0.620976 H\n0.196880 0.446885 0.120976 H\n0.232425 0.917966 0.291923 H\n0.732425 0.582034 0.791923 H\n0.767575 0.082034 0.708077 H\n0.267575 0.417966 0.208077 H\n0.437671 0.940273 0.228174 H\n0.937671 0.559727 0.728174 H\n0.562329 0.059727 0.771826 H\n0.062329 0.440273 0.271826 H\n0.523806 0.971587 0.310169 H\n0.023807 0.528413 0.810169 H\n0.476193 0.028413 0.689831 H\n0.976194 0.471587 0.189831 H\n0.525114 0.029318 0.229773 H\n0.025114 0.470682 0.729773 H\n0.474886 0.970682 0.770227 H\n0.974886 0.529318 0.270227 H\n0.288558 0.870244 0.991171 C\n0.788558 0.629756 0.491171 C\n0.711442 0.129756 0.008829 C\n0.211442 0.370244 0.508829 C\n0.244181 0.055832 0.204421 C\n0.744181 0.444168 0.704421 C\n0.755819 0.944168 0.795579 C\n0.255819 0.555832 0.295579 C\n0.246579 0.965309 0.330443 C\n0.746579 0.534691 0.830443 C\n0.753421 0.034691 0.669557 C\n0.253421 0.465309 0.169557 C\n0.468596 0.989802 0.261003 C\n0.968596 0.510198 0.761003 C\n0.531404 0.010198 0.738997 C\n0.031404 0.489802 0.238997 C\n0.332726 0.041237 0.289451 S\n0.832726 0.458763 0.789451 S\n0.667274 0.958763 0.710549 S\n0.167274 0.541237 0.210549 S\n0.159186 0.961119 0.842775 I\n0.659186 0.538881 0.342775 I\n0.840814 0.038881 0.157225 I\n0.340814 0.461119 0.657225 I\n0.970255 0.858627 0.002932 I\n0.470255 0.641373 0.502932 I\n0.029745 0.141373 0.997068 I\n0.529745 0.358627 0.497068 I\n0.225425 0.787642 0.153509 I\n0.725425 0.712358 0.653509 I\n0.774575 0.212358 0.846491 I\n0.274575 0.287642 0.346491 I\n0.571176 0.853181 0.083051 I\n0.071176 0.646819 0.583051 I\n0.428824 0.146819 0.916949 I\n0.928824 0.353181 0.416949 I\n0.020364 0.740987 0.811824 I\n0.520364 0.759013 0.311824 I\n0.979636 0.259013 0.188176 I\n0.479636 0.240987 0.688176 I\n0.067581 0.630439 0.007352 I\n0.567581 0.869561 0.507352 I\n0.932419 0.369561 0.992648 I\n0.432419 0.130439 0.492648 I\n0.460384 0.625429 0.063224 I\n0.960384 0.874571 0.563224 I\n0.539616 0.374571 0.936776 I\n0.039616 0.125429 0.436776 I\n0.639128 0.734525 0.901059 I\n0.139128 0.765475 0.401059 I\n0.360872 0.265475 0.098941 I\n0.860872 0.234525 0.598941 I\n0.370410 0.796775 0.745325 I\n0.870410 0.703225 0.245325 I\n0.629590 0.203225 0.254675 I\n0.129590 0.296775 0.754675 I\n0.325069 0.593619 0.851847 I\n0.825069 0.906381 0.351847 I\n0.674931 0.406381 0.148153 I\n0.174931 0.093619 0.648153 I\n0.282098 0.940083 0.028961 N\n0.782098 0.559917 0.528961 N\n0.717902 0.059917 0.971039 N\n0.217902 0.440083 0.471039 N\n0.473705 0.918850 0.907389 F\n0.973705 0.581150 0.407389 F\n0.526295 0.081150 0.092611 F\n0.026295 0.418850 0.592611 F\n",
"nsites": 156,
"nelements": 7,
"elements": [
"B",
"H",
"C",
"S",
"I",
"N",
"F"
],
"chemical_system": "B-C-F-H-I-N-S",
"density": 2.951826151305294,
"density_atomic": 0.04584656823302496,
"volume": 3402.65380839623,
"volume_molar": 13.135423199815492,
"formula_full": "B44 H44 C16 S4 I40 N4 F4",
"formula_reduced": "B11H11C4SI10NF",
"formula_anonymous": "ABCD4E10F11G11",
"energy": -771.07338931,
"energy_per_atom": -4.9427781366025645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -750.60938931,
"band_gap": 2.213,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005873,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.836000Z",
"spacegroup": 14
},
{
"id": "mp-1198643",
"created_at": "2022-09-04T14:46:38.264274Z",
"structure_string": "Zn4 H48 C12 Se4 S12 N24 O16\n1.0\n7.985730 0.000000 0.000000\n0.000000 11.453378 0.000000\n0.000000 0.000000 15.984837\nZn H C Se S N O\n4 48 12 4 12 24 16\ndirect\n0.661095 0.937380 0.921226 Zn\n0.338905 0.062620 0.421226 Zn\n0.661095 0.562620 0.421226 Zn\n0.338905 0.437380 0.921226 Zn\n0.306048 0.149669 0.721452 H\n0.693952 0.850331 0.221452 H\n0.306048 0.350331 0.221452 H\n0.693952 0.649669 0.721452 H\n0.163706 0.034801 0.708983 H\n0.836294 0.965199 0.208983 H\n0.163706 0.465199 0.208983 H\n0.836294 0.534801 0.708983 H\n0.203056 0.857700 0.778260 H\n0.796944 0.142300 0.278260 H\n0.203056 0.642300 0.278260 H\n0.796944 0.357700 0.778260 H\n0.351211 0.853944 0.860975 H\n0.648789 0.146056 0.360975 H\n0.351211 0.646056 0.360975 H\n0.648789 0.353944 0.860975 H\n0.920801 0.087226 0.856732 H\n0.079199 0.912774 0.356732 H\n0.920801 0.412774 0.356732 H\n0.079199 0.587226 0.856732 H\n0.024808 0.218661 0.876262 H\n0.975192 0.781339 0.376262 H\n0.024808 0.281339 0.376262 H\n0.975192 0.718661 0.876262 H\n0.977174 0.215349 0.095793 H\n0.022826 0.784651 0.595793 H\n0.977174 0.284651 0.595793 H\n0.022826 0.715349 0.095793 H\n0.061406 0.288779 0.009691 H\n0.938594 0.711221 0.509691 H\n0.061406 0.211221 0.509691 H\n0.938594 0.788779 0.009691 H\n0.281403 0.880544 0.183884 H\n0.718597 0.119456 0.683884 H\n0.281403 0.619456 0.683884 H\n0.718597 0.380544 0.183884 H\n0.398230 0.755142 0.155637 H\n0.601770 0.244858 0.655637 H\n0.398230 0.744858 0.655637 H\n0.601770 0.255142 0.155637 H\n0.400750 0.035276 0.002271 H\n0.599250 0.964724 0.502271 H\n0.400750 0.464724 0.502271 H\n0.599250 0.535276 0.002271 H\n0.314814 0.048647 0.101727 H\n0.685186 0.951353 0.601727 H\n0.314814 0.451353 0.601727 H\n0.685186 0.548647 0.101727 H\n0.349132 0.005357 0.794757 C\n0.650868 0.994643 0.294757 C\n0.349132 0.494643 0.294757 C\n0.650868 0.505357 0.794757 C\n0.932756 0.138223 0.980892 C\n0.067244 0.861777 0.480892 C\n0.932756 0.361777 0.480892 C\n0.067244 0.638223 0.980892 C\n0.398981 0.884624 0.069296 C\n0.601019 0.115376 0.569296 C\n0.398981 0.615376 0.569296 C\n0.601019 0.384624 0.069296 C\n0.851311 0.873533 0.747351 Se\n0.148689 0.126467 0.247351 Se\n0.851311 0.626467 0.247351 Se\n0.148689 0.373533 0.747351 Se\n0.503258 0.077181 0.851347 S\n0.496742 0.922819 0.351347 S\n0.503258 0.422819 0.351347 S\n0.496742 0.577181 0.851347 S\n0.827475 0.021578 0.025182 S\n0.172525 0.978422 0.525182 S\n0.827475 0.478422 0.525182 S\n0.172525 0.521578 0.025182 S\n0.509576 0.799505 0.998376 S\n0.490424 0.200495 0.498376 S\n0.509576 0.700495 0.498376 S\n0.490424 0.299505 0.998376 S\n0.273390 0.065124 0.733868 N\n0.726610 0.934876 0.233868 N\n0.273390 0.434876 0.233868 N\n0.726610 0.565124 0.733868 N\n0.301776 0.895949 0.810547 N\n0.698224 0.104051 0.310547 N\n0.301776 0.604051 0.310547 N\n0.698224 0.395949 0.810547 N\n0.954075 0.150418 0.898737 N\n0.045925 0.849582 0.398737 N\n0.954075 0.349582 0.398737 N\n0.045925 0.650418 0.898737 N\n0.995168 0.219702 0.032422 N\n0.004832 0.780298 0.532422 N\n0.995168 0.280298 0.532422 N\n0.004832 0.719702 0.032422 N\n0.351946 0.834800 0.140975 N\n0.648054 0.165200 0.640975 N\n0.351946 0.665200 0.640975 N\n0.648054 0.334800 0.140975 N\n0.354111 0.994900 0.053960 N\n0.645889 0.005100 0.553960 N\n0.354111 0.505100 0.553960 N\n0.645889 0.494900 0.053960 N\n0.820075 0.841008 0.851185 O\n0.179925 0.158992 0.351185 O\n0.820075 0.658992 0.351185 O\n0.179925 0.341008 0.851185 O\n0.024682 0.800995 0.719627 O\n0.975318 0.199005 0.219627 O\n0.024682 0.699005 0.219627 O\n0.975318 0.300995 0.719627 O\n0.881896 0.017370 0.739085 O\n0.118104 0.982630 0.239085 O\n0.881896 0.482630 0.239085 O\n0.118104 0.517370 0.739085 O\n0.687086 0.828813 0.691671 O\n0.312914 0.171187 0.191671 O\n0.687086 0.671187 0.191671 O\n0.312914 0.328813 0.691671 O\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Zn",
"H",
"C",
"Se",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Se-Zn",
"density": 1.9841059995861605,
"density_atomic": 0.08207763183855173,
"volume": 1462.030486406361,
"volume_molar": 7.337127820458644,
"formula_full": "Zn4 H48 C12 Se4 S12 N24 O16",
"formula_reduced": "ZnH12C3SeS3(N3O2)2",
"formula_anonymous": "ABC3D3E4F6G12",
"energy": -694.70576109,
"energy_per_atom": -5.78921467575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -669.01376109,
"band_gap": 3.4695,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.405000Z",
"spacegroup": 29
},
{
"id": "mp-1199420",
"created_at": "2022-09-04T14:46:39.033313Z",
"structure_string": "Co2 P4 H72 C24 Br4 N12 O4\n1.0\n0.000000 -8.651164 0.000000\n-12.478118 -4.325582 0.000000\n-2.180950 -4.325582 -13.108680\nCo P H C Br N O\n2 4 72 24 4 12 4\ndirect\n0.324591 0.750000 0.250000 Co\n0.675409 0.250000 0.750000 Co\n0.459048 0.746214 0.453864 P\n0.659126 0.753786 0.046136 P\n0.540952 0.253786 0.546136 P\n0.340874 0.246214 0.953864 P\n0.617298 0.975017 0.326306 H\n0.918620 0.524983 0.173694 H\n0.382702 0.024983 0.673694 H\n0.081380 0.475017 0.826306 H\n0.677833 0.841224 0.299209 H\n0.818266 0.658776 0.200791 H\n0.322167 0.158776 0.700791 H\n0.181734 0.341224 0.799209 H\n0.492409 0.936602 0.267443 H\n0.696454 0.563398 0.232557 H\n0.507591 0.063398 0.732557 H\n0.303546 0.436602 0.767443 H\n0.225177 0.982395 0.417088 H\n0.624659 0.517605 0.082912 H\n0.774823 0.017605 0.582912 H\n0.375341 0.482395 0.917088 H\n0.260604 0.940721 0.542286 H\n0.743611 0.559279 0.957714 H\n0.739396 0.059279 0.457714 H\n0.256389 0.440721 0.042286 H\n0.362492 0.034378 0.452622 H\n0.849492 0.465622 0.047378 H\n0.637508 0.965622 0.547378 H\n0.150508 0.534378 0.952622 H\n0.708876 0.510795 0.538466 H\n0.758137 0.989205 0.961534 H\n0.291124 0.489205 0.461534 H\n0.241863 0.010795 0.038466 H\n0.617394 0.534057 0.433598 H\n0.585048 0.965943 0.066402 H\n0.382606 0.465943 0.566402 H\n0.414952 0.034057 0.933598 H\n0.831564 0.535245 0.410535 H\n0.777344 0.964755 0.089465 H\n0.168436 0.464755 0.589465 H\n0.222656 0.035245 0.910535 H\n0.897813 0.683469 0.441291 H\n0.022572 0.816531 0.058709 H\n0.102187 0.316531 0.558709 H\n0.977428 0.183469 0.941291 H\n0.735615 0.798118 0.484595 H\n0.018329 0.701882 0.015405 H\n0.264385 0.201882 0.515405 H\n0.981671 0.298118 0.984595 H\n0.778133 0.672605 0.571006 H\n0.021744 0.827395 0.928994 H\n0.221867 0.327395 0.428994 H\n0.978256 0.172605 0.071006 H\n0.314583 0.665723 0.720326 H\n0.700632 0.834277 0.779674 H\n0.685417 0.334277 0.279674 H\n0.299368 0.165723 0.220326 H\n0.499864 0.706409 0.651152 H\n0.857425 0.793591 0.848848 H\n0.500136 0.293591 0.348848 H\n0.142575 0.206409 0.151152 H\n0.305308 0.806861 0.688496 H\n0.800664 0.693139 0.811504 H\n0.694692 0.193139 0.311504 H\n0.199336 0.306861 0.188496 H\n0.067767 0.827975 0.599748 H\n0.495489 0.672025 0.900252 H\n0.932233 0.172025 0.400252 H\n0.504511 0.327975 0.099748 H\n0.121512 0.744746 0.504782 H\n0.371040 0.755254 0.995218 H\n0.878488 0.255254 0.495218 H\n0.628960 0.244746 0.004782 H\n0.098438 0.684691 0.636161 H\n0.419290 0.815309 0.863839 H\n0.901562 0.315309 0.363839 H\n0.580710 0.184691 0.136161 H\n0.568983 0.908548 0.323916 C\n0.801447 0.591452 0.176084 C\n0.431017 0.091452 0.676084 C\n0.198553 0.408548 0.823916 C\n0.320293 0.961832 0.461364 C\n0.743489 0.538168 0.038636 C\n0.679707 0.038168 0.538636 C\n0.256511 0.461832 0.961364 C\n0.704156 0.557092 0.461510 C\n0.722758 0.942908 0.038490 C\n0.295844 0.442908 0.538490 C\n0.277242 0.057092 0.961510 C\n0.771179 0.709666 0.491780 C\n0.972625 0.790334 0.008220 C\n0.228821 0.290334 0.508220 C\n0.027375 0.209666 0.991780 C\n0.363102 0.727996 0.660915 C\n0.752013 0.772004 0.839085 C\n0.636898 0.272004 0.339085 C\n0.247987 0.227996 0.160915 C\n0.143123 0.748477 0.576812 C\n0.468412 0.751523 0.923188 C\n0.856877 0.251523 0.423188 C\n0.531588 0.248477 0.076812 C\n0.261726 0.591427 0.231101 Br\n0.084254 0.908573 0.268899 Br\n0.738274 0.408573 0.768899 Br\n0.915746 0.091427 0.731101 Br\n0.468741 0.874531 0.425667 N\n0.768939 0.625469 0.074333 N\n0.531259 0.125469 0.574333 N\n0.231061 0.374531 0.925667 N\n0.652123 0.674451 0.461757 N\n0.788331 0.825549 0.038243 N\n0.347877 0.325549 0.538243 N\n0.211669 0.174451 0.961757 N\n0.322835 0.730456 0.566423 N\n0.619714 0.769544 0.933577 N\n0.677165 0.269544 0.433577 N\n0.380286 0.230456 0.066423 N\n0.406564 0.708763 0.377734 O\n0.493061 0.791237 0.122266 O\n0.593436 0.291237 0.622266 O\n0.506939 0.208763 0.877734 O\n",
"nsites": 122,
"nelements": 7,
"elements": [
"Co",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-Co-H-N-O-P",
"density": 1.3545004299667363,
"density_atomic": 0.08621388890304275,
"volume": 1415.085220633102,
"volume_molar": 6.985116709875571,
"formula_full": "Co2 P4 H72 C24 Br4 N12 O4",
"formula_reduced": "CoP2H36C12Br2(N3O)2",
"formula_anonymous": "AB2C2D2E6F12G36",
"energy": -670.17860451,
"energy_per_atom": -5.493267250081967,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.68660451,
"band_gap": 2.9566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.234000Z",
"spacegroup": 15
},
{
"id": "mp-1199187",
"created_at": "2022-09-04T14:43:56.163569Z",
"structure_string": "Zn2 H24 C4 S4 N8 Cl4 O8\n1.0\n14.472108 0.000000 0.000000\n0.000000 4.936248 0.000000\n0.000000 0.000000 9.391231\nZn H C S N Cl O\n2 24 4 4 8 4 8\ndirect\n0.000000 0.410019 0.337056 Zn\n0.500000 0.589981 0.837056 Zn\n0.630260 0.243921 0.268145 H\n0.369740 0.243921 0.268145 H\n0.869740 0.756079 0.768145 H\n0.130260 0.756079 0.768145 H\n0.587404 0.010400 0.401855 H\n0.412596 0.010400 0.401855 H\n0.912596 0.989600 0.901855 H\n0.087404 0.989600 0.901855 H\n0.669270 0.264650 0.451362 H\n0.330730 0.264650 0.451362 H\n0.830730 0.735350 0.951362 H\n0.169270 0.735350 0.951362 H\n0.833827 0.153530 0.193420 H\n0.166173 0.153530 0.193420 H\n0.666173 0.846470 0.693420 H\n0.333827 0.846470 0.693420 H\n0.833228 0.363033 0.437201 H\n0.166772 0.363033 0.437201 H\n0.666772 0.636967 0.937201 H\n0.333228 0.636967 0.937201 H\n0.892333 0.081999 0.480490 H\n0.107667 0.081999 0.480490 H\n0.607667 0.918001 0.980490 H\n0.392333 0.918001 0.980490 H\n0.646686 0.130273 0.365181 C\n0.353314 0.130273 0.365181 C\n0.853314 0.869727 0.865181 C\n0.146686 0.869727 0.865181 C\n0.735328 0.892236 0.327367 S\n0.264672 0.892236 0.327367 S\n0.764672 0.107764 0.827367 S\n0.235328 0.107764 0.827367 S\n0.833552 0.056076 0.289803 N\n0.166448 0.056076 0.289803 N\n0.666448 0.943924 0.789803 N\n0.333552 0.943924 0.789803 N\n0.876095 0.212898 0.398778 N\n0.123905 0.212898 0.398778 N\n0.623905 0.787102 0.898778 N\n0.376095 0.787102 0.898778 N\n0.000000 0.717784 0.516724 Cl\n0.500000 0.282216 0.016724 Cl\n0.000000 0.418859 0.100784 Cl\n0.500000 0.581141 0.600784 Cl\n0.713490 0.747105 0.198266 O\n0.286510 0.747105 0.198266 O\n0.786510 0.252895 0.698266 O\n0.213490 0.252895 0.698266 O\n0.753806 0.743028 0.457855 O\n0.246194 0.743028 0.457855 O\n0.746194 0.256972 0.957855 O\n0.253806 0.256972 0.957855 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"Zn",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-S-Zn",
"density": 1.7651929732896685,
"density_atomic": 0.08049010074915039,
"volume": 670.8899541360059,
"volume_molar": 7.481840256068467,
"formula_full": "Zn2 H24 C4 S4 N8 Cl4 O8",
"formula_reduced": "ZnH12C2S2N4(ClO2)2",
"formula_anonymous": "AB2C2D2E4F4G12",
"energy": -286.49606969,
"energy_per_atom": -5.305482772037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.65606969,
"band_gap": 5.115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0750752,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.050000Z",
"spacegroup": 31
},
{
"id": "mp-560581",
"created_at": "2022-09-04T14:43:45.342487Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.920411 0.000000 0.000000\n0.000000 10.132170 0.000000\n0.000000 2.313224 12.466353\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.315140 0.853098 0.495860 Li\n0.684860 0.146902 0.504140 Li\n0.815140 0.646902 0.504140 Li\n0.184860 0.353098 0.495860 Li\n0.192631 0.126919 0.368138 Be\n0.692631 0.373081 0.631862 Be\n0.807369 0.873081 0.631862 Be\n0.307369 0.626919 0.368138 Be\n0.756246 0.923820 0.099875 H\n0.935590 0.051767 0.151585 H\n0.243754 0.076180 0.900125 H\n0.385252 0.168334 0.717386 H\n0.572264 0.043761 0.159713 H\n0.956016 0.838841 0.276211 H\n0.778260 0.954703 0.328838 H\n0.900241 0.249485 0.986338 H\n0.427736 0.956239 0.840287 H\n0.885252 0.331666 0.282614 H\n0.456016 0.661159 0.723789 H\n0.278260 0.545297 0.671162 H\n0.736659 0.257578 0.876766 H\n0.256246 0.576180 0.900125 H\n0.543984 0.338841 0.276211 H\n0.564410 0.551767 0.151585 H\n0.263341 0.742422 0.123234 H\n0.927736 0.543761 0.159713 H\n0.114748 0.668334 0.717386 H\n0.599759 0.749485 0.986338 H\n0.743754 0.423820 0.099875 H\n0.435590 0.448233 0.848415 H\n0.236659 0.242422 0.123234 H\n0.043984 0.161159 0.723789 H\n0.221740 0.045297 0.671162 H\n0.721740 0.454703 0.328838 H\n0.064410 0.948233 0.848415 H\n0.400241 0.250515 0.013662 H\n0.763341 0.757578 0.876766 H\n0.099759 0.750515 0.013662 H\n0.614748 0.831666 0.282614 H\n0.072264 0.456239 0.840287 H\n0.759324 0.984961 0.162619 C\n0.240676 0.015039 0.837381 C\n0.740676 0.484961 0.162619 C\n0.259324 0.515039 0.837381 C\n0.721265 0.396156 0.269766 N\n0.278735 0.603844 0.730234 N\n0.778735 0.896156 0.269766 N\n0.221265 0.103844 0.730234 N\n0.714730 0.250222 0.954827 O\n0.285270 0.749778 0.045173 O\n0.785270 0.750222 0.954827 O\n0.214730 0.249778 0.045173 O\n0.693822 0.015482 0.629547 F\n0.743351 0.769974 0.737871 F\n0.256649 0.230026 0.262129 F\n0.683211 0.813002 0.535337 F\n0.756649 0.269974 0.737871 F\n0.624506 0.617941 0.381682 F\n0.183211 0.686998 0.464663 F\n0.875494 0.117941 0.381682 F\n0.306178 0.984518 0.370453 F\n0.375494 0.382059 0.618318 F\n0.124506 0.882059 0.618318 F\n0.243351 0.730026 0.262129 F\n0.316789 0.186998 0.464663 F\n0.806178 0.515482 0.629547 F\n0.816789 0.313002 0.535337 F\n0.193822 0.484518 0.370453 F\n",
"nsites": 68,
"nelements": 7,
"elements": [
"Li",
"Be",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "Be-C-F-H-Li-N-O",
"density": 1.5178787625642614,
"density_atomic": 0.1094121730725346,
"volume": 621.5030566564062,
"volume_molar": 5.504086602875197,
"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
"formula_reduced": "LiBeH8CNOF4",
"formula_anonymous": "ABCDEF4G8",
"energy": -361.25025887,
"energy_per_atom": -5.3125038069117645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.66625887,
"band_gap": 6.277200000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.191000Z",
"spacegroup": 14
}
]
}