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=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12152",
"results": [
{
"id": "mp-729824",
"created_at": "2022-09-04T14:39:06.038195Z",
"structure_string": "Mn6 Mo4 H68 C44 N32 O10\n1.0\n11.785489 6.312209 -5.816275\n-11.785489 6.312209 5.816275\n-0.010224 0.000000 13.669698\nMn Mo H C N O\n6 4 68 44 32 10\ndirect\n0.067201 0.067201 0.250000 Mn\n0.932799 0.932799 0.750000 Mn\n0.304022 0.728770 0.539574 Mn\n0.728770 0.304022 0.960426 Mn\n0.695978 0.271230 0.460426 Mn\n0.271230 0.695978 0.039574 Mn\n0.053130 0.338518 0.826289 Mo\n0.338518 0.053130 0.673711 Mo\n0.946870 0.661482 0.173711 Mo\n0.661482 0.946870 0.326289 Mo\n0.255698 0.320216 0.231578 H\n0.320216 0.255698 0.268422 H\n0.744302 0.679784 0.768422 H\n0.679784 0.744302 0.731578 H\n0.461675 0.649844 0.642118 H\n0.649844 0.461675 0.857882 H\n0.538325 0.350156 0.357882 H\n0.350156 0.538325 0.142118 H\n0.376555 0.588917 0.721986 H\n0.588917 0.376555 0.778014 H\n0.623445 0.411083 0.278014 H\n0.411083 0.623445 0.221986 H\n0.628098 0.545766 0.966729 H\n0.545766 0.628098 0.533271 H\n0.371902 0.454234 0.033271 H\n0.454234 0.371902 0.466729 H\n0.511714 0.492431 0.877278 H\n0.492431 0.511714 0.622722 H\n0.488287 0.507569 0.122722 H\n0.507569 0.488287 0.377278 H\n0.532898 0.170157 0.110126 H\n0.170157 0.532898 0.389874 H\n0.467102 0.829843 0.889874 H\n0.829843 0.467102 0.610126 H\n0.477410 0.257609 0.007091 H\n0.257609 0.477410 0.492909 H\n0.522590 0.742391 0.992909 H\n0.742391 0.522590 0.507091 H\n0.498816 0.247715 0.148674 H\n0.247715 0.498816 0.351326 H\n0.501184 0.752285 0.851326 H\n0.752285 0.501184 0.648674 H\n0.377580 0.002867 0.024021 H\n0.002867 0.377580 0.475979 H\n0.622420 0.997133 0.975979 H\n0.997133 0.622420 0.524021 H\n0.222746 0.935398 0.017401 H\n0.935398 0.222746 0.482599 H\n0.777254 0.064602 0.982599 H\n0.064602 0.777254 0.517401 H\n0.301974 0.072855 0.925287 H\n0.072855 0.301974 0.574713 H\n0.698026 0.927145 0.074713 H\n0.927145 0.698026 0.425287 H\n0.290123 0.186094 0.108909 H\n0.186094 0.290123 0.391091 H\n0.709877 0.813906 0.891091 H\n0.813906 0.709877 0.608909 H\n0.259267 0.178183 0.971688 H\n0.178183 0.259267 0.528312 H\n0.740733 0.821817 0.028312 H\n0.821817 0.740733 0.471688 H\n0.170177 0.048218 0.064371 H\n0.048218 0.170177 0.435629 H\n0.829823 0.951782 0.935629 H\n0.951782 0.829823 0.564371 H\n0.396530 0.979299 0.222505 H\n0.979299 0.396530 0.277495 H\n0.603470 0.020701 0.777495 H\n0.020701 0.603470 0.722505 H\n0.366369 0.060939 0.260244 H\n0.060939 0.366369 0.239756 H\n0.633631 0.939061 0.739756 H\n0.939061 0.633631 0.760244 H\n0.245196 0.933388 0.200638 H\n0.933388 0.245196 0.299362 H\n0.754804 0.066612 0.799362 H\n0.066612 0.754804 0.700638 H\n0.047677 0.224245 0.992210 C\n0.224245 0.047677 0.507790 C\n0.952323 0.775755 0.007790 C\n0.775755 0.952323 0.492210 C\n0.119882 0.483658 0.688924 C\n0.483658 0.119882 0.811076 C\n0.880118 0.516342 0.311076 C\n0.516342 0.880118 0.188924 C\n0.820718 0.992811 0.293816 C\n0.992811 0.820718 0.206184 C\n0.179282 0.007189 0.706184 C\n0.007189 0.179282 0.793816 C\n0.905116 0.293673 0.689579 C\n0.293673 0.905116 0.810421 C\n0.094884 0.706327 0.310421 C\n0.706327 0.094884 0.189579 C\n0.922546 0.337847 0.864149 C\n0.337847 0.922546 0.635851 C\n0.077454 0.662153 0.135851 C\n0.662153 0.077454 0.364149 C\n0.156870 0.490417 0.906565 C\n0.490417 0.156870 0.593435 C\n0.843130 0.509583 0.093435 C\n0.509583 0.843130 0.406565 C\n0.239141 0.386196 0.851573 C\n0.386196 0.239141 0.648427 C\n0.760859 0.613804 0.148427 C\n0.613804 0.760859 0.351573 C\n0.472599 0.199234 0.088449 C\n0.199234 0.472599 0.411551 C\n0.527401 0.800766 0.911551 C\n0.800766 0.527401 0.588449 C\n0.309637 0.020391 0.008213 C\n0.020391 0.309637 0.491787 C\n0.690363 0.979609 0.991787 C\n0.979609 0.690363 0.508213 C\n0.260356 0.128156 0.056273 C\n0.128156 0.260356 0.443727 C\n0.739644 0.871844 0.943727 C\n0.871844 0.739644 0.556273 C\n0.338086 0.010462 0.200995 C\n0.010462 0.338086 0.299005 C\n0.661914 0.989538 0.799005 C\n0.989538 0.661914 0.700995 C\n0.042605 0.160936 0.079139 N\n0.160936 0.042605 0.420861 N\n0.957395 0.839064 0.920861 N\n0.839064 0.957395 0.579139 N\n0.165782 0.564483 0.618480 N\n0.564483 0.165782 0.881520 N\n0.834218 0.435517 0.381520 N\n0.435517 0.834218 0.118480 N\n0.912416 0.022783 0.283044 N\n0.022783 0.912416 0.216956 N\n0.087584 0.977217 0.716956 N\n0.977217 0.087584 0.783044 N\n0.825211 0.270374 0.613142 N\n0.270374 0.825211 0.886858 N\n0.174789 0.729626 0.386858 N\n0.729626 0.174789 0.113142 N\n0.855425 0.337529 0.891394 N\n0.337529 0.855425 0.608606 N\n0.144575 0.662471 0.108606 N\n0.662471 0.144575 0.391394 N\n0.209384 0.568963 0.951962 N\n0.568963 0.209384 0.548038 N\n0.790616 0.431037 0.048038 N\n0.431037 0.790616 0.451962 N\n0.340883 0.423048 0.864853 N\n0.423048 0.340883 0.635147 N\n0.659117 0.576952 0.135147 N\n0.576952 0.659117 0.364853 N\n0.345650 0.090185 0.088567 N\n0.090185 0.345650 0.411433 N\n0.654350 0.909815 0.911433 N\n0.909815 0.654350 0.588567 N\n0.241032 0.241032 0.250000 O\n0.758968 0.758968 0.750000 O\n0.424741 0.665998 0.675319 O\n0.665998 0.424741 0.824681 O\n0.575259 0.334002 0.324681 O\n0.334002 0.575259 0.175319 O\n0.599187 0.529132 0.893812 O\n0.529132 0.599187 0.606188 O\n0.400813 0.470868 0.106188 O\n0.470868 0.400813 0.393812 O\n",
"nsites": 164,
"nelements": 6,
"elements": [
"Mn",
"Mo",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-Mo-N-O",
"density": 1.5670312275441998,
"density_atomic": 0.08066521371311214,
"volume": 2033.094470973202,
"volume_molar": 7.465598221084364,
"formula_full": "Mn6 Mo4 H68 C44 N32 O10",
"formula_reduced": "Mn3Mo2H34C22N16O5",
"formula_anonymous": "A2B3C5D16E22F34",
"energy": -1077.4423990399998,
"energy_per_atom": -6.569770725853657,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1047.75639904,
"band_gap": 0.0174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.434000Z",
"spacegroup": 15
},
{
"id": "mp-720985",
"created_at": "2022-09-04T14:39:08.304675Z",
"structure_string": "Ca1 Er15 Si8 Se11 Cl1 O28\n1.0\n5.931888 9.108714 0.000000\n-5.931888 9.108714 0.000000\n0.000000 7.707307 9.011713\nCa Er Si Se Cl O\n1 15 8 11 1 28\ndirect\n0.331063 0.331063 0.181445 Ca\n0.655984 0.185316 0.329495 Er\n0.299758 0.952311 0.301228 Er\n0.330460 0.330460 0.658273 Er\n0.699808 0.048425 0.047358 Er\n0.047403 0.704188 0.703865 Er\n0.185316 0.655984 0.329495 Er\n0.947311 0.301796 0.949263 Er\n0.669023 0.669023 0.818974 Er\n0.048425 0.699808 0.047358 Er\n0.816746 0.344713 0.669589 Er\n0.301796 0.947311 0.949263 Er\n0.952311 0.299758 0.301228 Er\n0.669748 0.669748 0.341683 Er\n0.704188 0.047403 0.703865 Er\n0.344713 0.816746 0.669589 Er\n0.784784 0.536449 0.090110 Si\n0.536449 0.784784 0.090110 Si\n0.089765 0.089765 0.784663 Si\n0.909321 0.909321 0.463866 Si\n0.089462 0.089462 0.536081 Si\n0.908939 0.908939 0.216944 Si\n0.463666 0.215017 0.910118 Si\n0.215017 0.463666 0.910118 Si\n0.354063 0.644874 0.501719 Se\n0.377404 0.377404 0.378854 Se\n0.876357 0.876357 0.875153 Se\n0.502610 0.996120 0.358017 Se\n0.000479 0.501658 0.643486 Se\n0.996120 0.502610 0.358017 Se\n0.648907 0.357116 0.995105 Se\n0.625801 0.625801 0.624206 Se\n0.357116 0.648907 0.995105 Se\n0.644874 0.354063 0.501719 Se\n0.501658 0.000479 0.643486 Se\n0.125281 0.125281 0.124234 Cl\n0.819711 0.351117 0.164686 O\n0.573932 0.851240 0.161777 O\n0.844475 0.087746 0.147044 O\n0.607870 0.607870 0.143228 O\n0.160898 0.913427 0.574080 O\n0.145520 0.422167 0.845744 O\n0.351117 0.819711 0.164686 O\n0.164954 0.164954 0.820035 O\n0.086254 0.845188 0.418987 O\n0.852319 0.574309 0.913835 O\n0.142932 0.142932 0.607259 O\n0.833993 0.833993 0.648387 O\n0.424471 0.138429 0.086172 O\n0.087746 0.844475 0.147044 O\n0.912828 0.161059 0.852555 O\n0.574309 0.852319 0.913835 O\n0.160457 0.160457 0.352390 O\n0.855526 0.855526 0.394141 O\n0.138429 0.424471 0.086172 O\n0.913427 0.160898 0.574080 O\n0.833835 0.833835 0.183159 O\n0.648484 0.184919 0.832086 O\n0.851240 0.573932 0.161777 O\n0.845188 0.086255 0.418987 O\n0.392280 0.392280 0.856979 O\n0.161059 0.912828 0.852555 O\n0.422167 0.145520 0.845744 O\n0.184919 0.648484 0.832086 O\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ca",
"Er",
"Si",
"Se",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-Er-O-Se-Si",
"density": 7.034826761676025,
"density_atomic": 0.06571925288456291,
"volume": 973.8394335129948,
"volume_molar": 9.163434603521745,
"formula_full": "Ca1 Er15 Si8 Se11 Cl1 O28",
"formula_reduced": "CaEr15Si8Se11ClO28",
"formula_anonymous": "ABC8D11E15F28",
"energy": -497.34570744,
"energy_per_atom": -7.77102667875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.30370744,
"band_gap": 2.4593000000000007,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0051692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.995000Z",
"spacegroup": 8
},
{
"id": "mp-769073",
"created_at": "2022-09-04T14:39:07.311122Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.575212 0.000000 0.000000\n4.277303 7.433833 0.000000\n4.247924 2.460827 7.302217\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.004943 0.012178 0.990165 Na\n0.490003 0.496846 0.503762 Na\n0.839454 0.660476 0.249647 Li\n0.638647 0.645229 0.060428 Ti\n0.855222 0.861871 0.437256 Ti\n0.355631 0.356125 0.932499 Ti\n0.144179 0.144979 0.566371 Al\n0.246875 0.529946 0.256343 P\n0.965522 0.251486 0.255076 P\n0.527180 0.967655 0.256055 P\n0.454797 0.040717 0.747521 P\n0.037587 0.756549 0.753121 P\n0.757224 0.457669 0.742246 P\n0.133366 0.283669 0.078102 O\n0.501965 0.134566 0.079704 O\n0.282389 0.503419 0.078755 O\n0.066865 0.713699 0.263162 O\n0.418464 0.564227 0.236631 O\n0.216456 0.362306 0.426283 O\n0.934414 0.082369 0.265487 O\n0.785101 0.434018 0.238493 O\n0.565237 0.777505 0.238995 O\n0.631210 0.004113 0.578135 O\n0.275827 0.062243 0.732183 O\n0.999771 0.785204 0.582735 O\n0.996715 0.218435 0.425471 O\n0.720682 0.932613 0.264572 O\n0.360395 0.999191 0.424971 O\n0.436633 0.220878 0.762400 O\n0.219872 0.580186 0.763434 O\n0.061959 0.930203 0.732761 O\n0.785761 0.630375 0.568887 O\n0.579422 0.436040 0.762300 O\n0.929515 0.277208 0.731423 O\n0.719987 0.497772 0.915417 O\n0.493186 0.867705 0.919969 O\n0.868546 0.719333 0.929237 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ti",
"Al",
"P",
"O"
],
"chemical_system": "Al-Li-Na-O-P-Ti",
"density": 2.8300314246976703,
"density_atomic": 0.07948575855185933,
"volume": 465.4921922379326,
"volume_molar": 7.576377038750836,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -293.78174247,
"energy_per_atom": -7.940047093783783,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.29374247,
"band_gap": 2.3310000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.198000Z",
"spacegroup": 1
},
{
"id": "mp-772500",
"created_at": "2022-09-04T14:39:07.740044Z",
"structure_string": "Na8 Li4 Mn4 P4 C4 O28\n1.0\n6.849405 0.000000 0.000000\n-0.052055 8.847814 0.000000\n-0.025667 -0.131013 10.230288\nNa Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.246501 0.917058 0.879039 Na\n0.999686 0.743130 0.622914 Na\n0.500033 0.742605 0.622610 Na\n0.999744 0.742877 0.126281 Na\n0.500409 0.742847 0.125769 Na\n0.501682 0.255724 0.874814 Na\n0.499722 0.257053 0.376714 Na\n0.000834 0.256215 0.376081 Na\n0.249818 0.915580 0.377047 Li\n0.980371 0.270817 0.883114 Li\n0.756485 0.088662 0.625070 Li\n0.753439 0.090384 0.124421 Li\n0.748789 0.638233 0.886521 Mn\n0.750491 0.638961 0.388090 Mn\n0.248067 0.356786 0.613364 Mn\n0.246919 0.357452 0.109944 Mn\n0.244374 0.585791 0.851708 P\n0.250286 0.595308 0.352458 P\n0.753858 0.401776 0.648446 P\n0.749237 0.404581 0.145135 P\n0.758357 0.953708 0.868147 C\n0.750221 0.947881 0.366051 C\n0.249189 0.052446 0.628760 C\n0.249358 0.058104 0.138139 C\n0.251245 0.909467 0.649220 O\n0.251218 0.914025 0.155868 O\n0.750712 0.909563 0.989191 O\n0.751211 0.905988 0.488065 O\n0.748345 0.853207 0.773213 O\n0.751035 0.845940 0.272507 O\n0.065500 0.682570 0.893252 O\n0.431162 0.673332 0.896489 O\n0.069532 0.691731 0.391751 O\n0.432508 0.692131 0.391495 O\n0.248029 0.570488 0.699622 O\n0.749663 0.562455 0.587725 O\n0.249124 0.570101 0.200791 O\n0.749840 0.564356 0.083961 O\n0.232519 0.423167 0.908309 O\n0.766057 0.422337 0.800815 O\n0.250866 0.437368 0.416542 O\n0.754226 0.427554 0.296842 O\n0.569036 0.307098 0.612259 O\n0.930745 0.306558 0.602362 O\n0.566006 0.309317 0.106777 O\n0.927144 0.307654 0.100451 O\n0.247093 0.147499 0.727845 O\n0.246893 0.149452 0.238836 O\n0.249288 0.103383 0.509597 O\n0.249644 0.115378 0.021239 O\n0.774841 0.095249 0.839356 O\n0.748646 0.088653 0.334985 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.8159306121578678,
"density_atomic": 0.08387386435402637,
"volume": 619.9785880916519,
"volume_molar": 7.179996780142284,
"formula_full": "Na8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -375.40261456,
"energy_per_atom": -7.219281049230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.49461456,
"band_gap": 3.4684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0043901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.984000Z",
"spacegroup": 1
},
{
"id": "mp-1234431",
"created_at": "2022-09-04T14:39:06.235748Z",
"structure_string": "Mg1 Fe3 Ni2 Sb1 P6 O24\n1.0\n8.680400 -0.041729 -0.033151\n4.336658 7.520449 -0.034594\n4.334622 2.490152 7.094147\nMg Fe Ni Sb P O\n1 3 2 1 6 24\ndirect\n0.374803 0.375315 0.377177 Mg\n0.133779 0.133816 0.133369 Fe\n0.254004 0.254204 0.253239 Fe\n0.652226 0.651989 0.651974 Fe\n0.004924 0.005754 0.005808 Ni\n0.509321 0.508999 0.509039 Ni\n0.858346 0.858577 0.859221 Sb\n0.050274 0.747562 0.461558 P\n0.461753 0.050698 0.747821 P\n0.747062 0.462361 0.051727 P\n0.258373 0.555025 0.947904 P\n0.555025 0.948601 0.258242 P\n0.948487 0.257734 0.554788 P\n0.117773 0.305094 0.511866 O\n0.305990 0.511737 0.117221 O\n0.048494 0.900515 0.266776 O\n0.511659 0.117842 0.305950 O\n0.993550 0.845625 0.604662 O\n0.249072 0.605828 0.456818 O\n0.266951 0.048062 0.900400 O\n0.455779 0.249757 0.606477 O\n0.200270 0.393055 0.992649 O\n0.604824 0.455808 0.250623 O\n0.089036 0.752899 0.935725 O\n0.392977 0.993787 0.199859 O\n0.603765 0.995920 0.846285 O\n0.900094 0.267788 0.048513 O\n0.411557 0.583988 0.753185 O\n0.844229 0.604515 -0.000583 O\n0.584230 0.753618 0.410863 O\n0.752840 0.937016 0.088710 O\n0.753620 0.410799 0.583896 O\n0.993841 0.199692 0.392453 O\n0.532575 0.906647 0.656578 O\n0.936357 0.088451 0.752516 O\n0.657283 0.533979 0.906258 O\n0.906733 0.656634 0.530124 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Ni",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P-Sb",
"density": 3.5672878933321917,
"density_atomic": 0.0794213002444001,
"volume": 465.8699855849921,
"volume_molar": 7.582526024464847,
"formula_full": "Mg1 Fe3 Ni2 Sb1 P6 O24",
"formula_reduced": "MgFe3Ni2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -277.89026867,
"energy_per_atom": -7.510547801891892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.55226867,
"band_gap": 1.263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.450000Z",
"spacegroup": 146
},
{
"id": "mp-1209137",
"created_at": "2022-09-04T14:39:06.742415Z",
"structure_string": "Si1 H14 C4 S2 N8 F6\n1.0\n7.242460 0.440909 0.590565\n3.718260 7.283104 0.620542\n-0.178653 -0.132329 8.038492\nSi H C S N F\n1 14 4 2 8 6\ndirect\n0.500000 0.500000 0.000000 Si\n0.874490 0.360992 0.227328 H\n0.125510 0.639008 0.772672 H\n0.224415 0.573903 0.358999 H\n0.775585 0.426097 0.641001 H\n0.659403 0.038119 0.625189 H\n0.340597 0.961881 0.374811 H\n0.219878 0.027830 0.948351 H\n0.780122 0.972170 0.051649 H\n0.307779 0.503747 0.565314 H\n0.692221 0.496253 0.434686 H\n0.419857 0.852146 0.174671 H\n0.580143 0.147854 0.825329 H\n0.984891 0.247624 0.974499 H\n0.015109 0.752376 0.025501 H\n0.158080 0.117463 0.185112 C\n0.841920 0.882537 0.814888 C\n0.005804 0.735538 0.540646 C\n0.994196 0.264462 0.459354 C\n0.182914 0.112689 0.589278 S\n0.817086 0.887311 0.410722 S\n0.670851 0.032703 0.753249 N\n0.329149 0.967297 0.246751 N\n0.192831 0.590226 0.484396 N\n0.807169 0.409774 0.515604 N\n0.010346 0.259097 0.286341 N\n0.989654 0.740903 0.713659 N\n0.123587 0.139102 0.022789 N\n0.876413 0.860898 0.977211 N\n0.265227 0.562666 0.112640 F\n0.734773 0.437334 0.887360 F\n0.593696 0.266767 0.050295 F\n0.406304 0.733233 0.949705 F\n0.610489 0.523857 0.177254 F\n0.389511 0.476143 0.822746 F\n",
"nsites": 35,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Si",
"density": 1.5337664998549554,
"density_atomic": 0.08498109010754148,
"volume": 411.8563312815634,
"volume_molar": 7.086447999642189,
"formula_full": "Si1 H14 C4 S2 N8 F6",
"formula_reduced": "SiH14C4S2(N4F3)2",
"formula_anonymous": "AB2C4D6E8F14",
"energy": -212.02793351,
"energy_per_atom": -6.057940957428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.36193351000003,
"band_gap": 3.2855,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.986000Z",
"spacegroup": 2
},
{
"id": "mp-1224270",
"created_at": "2022-09-04T14:39:07.952774Z",
"structure_string": "K1 Na1 Ca3 Mg10 Si16 O48\n1.0\n10.159076 0.000000 0.000000\n-4.382621 9.581107 0.000000\n-2.794082 -2.705499 9.821764\nK Na Ca Mg Si O\n1 1 3 10 16 48\ndirect\n0.510416 0.003045 0.743540 K\n0.721865 0.442017 0.608568 Na\n0.716626 0.436425 0.110729 Ca\n0.278553 0.563786 0.892488 Ca\n0.284856 0.563179 0.388718 Ca\n0.817220 0.637401 0.413594 Mg\n0.819377 0.636095 0.904914 Mg\n0.178887 0.360644 0.589706 Mg\n0.179934 0.357384 0.089432 Mg\n0.900108 0.799811 0.700363 Mg\n0.899626 0.799069 0.201039 Mg\n0.099166 0.198487 0.799195 Mg\n0.100444 0.199823 0.301735 Mg\n0.003102 0.998563 0.004986 Mg\n0.998507 0.999822 0.501453 Mg\n0.192585 0.832958 0.949522 Si\n0.187255 0.830579 0.444794 Si\n0.357021 0.169444 0.528893 Si\n0.359478 0.167402 0.033794 Si\n0.807991 0.168161 0.551226 Si\n0.812621 0.168816 0.054715 Si\n0.643103 0.830685 0.970459 Si\n0.640638 0.832692 0.466829 Si\n0.117780 0.660029 0.656136 Si\n0.114858 0.654970 0.153966 Si\n0.460268 0.344750 0.328353 Si\n0.457805 0.341100 0.826247 Si\n0.884136 0.342292 0.842515 Si\n0.883429 0.343581 0.345456 Si\n0.539621 0.655905 0.173436 Si\n0.542196 0.658881 0.673234 Si\n0.952027 0.658152 0.610637 O\n0.944944 0.649073 0.110119 O\n0.295699 0.350704 0.785873 O\n0.294067 0.348910 0.284169 O\n0.054543 0.347822 0.889342 O\n0.055180 0.352263 0.389733 O\n0.706228 0.657371 0.718501 O\n0.703126 0.649386 0.213934 O\n0.023437 0.823836 0.910493 O\n0.018688 0.821014 0.407732 O\n0.197127 0.178975 0.497387 O\n0.198591 0.175365 0.997825 O\n0.978463 0.178763 0.590572 O\n0.980890 0.177245 0.092896 O\n0.801907 0.820487 0.003718 O\n0.799607 0.822487 0.501013 O\n0.323434 0.999599 0.514730 O\n0.329957 0.000126 0.019891 O\n0.670812 0.999981 0.481973 O\n0.675396 0.999828 0.983746 O\n0.126908 0.512882 0.666031 O\n0.122544 0.507202 0.163464 O\n0.609378 0.495963 0.407132 O\n0.613536 0.488343 0.909383 O\n0.884225 0.492625 0.839845 O\n0.876938 0.491771 0.335061 O\n0.384696 0.508062 0.088804 O\n0.386126 0.511260 0.590565 O\n0.226033 0.768363 0.817089 O\n0.218955 0.761152 0.315098 O\n0.452524 0.233893 0.430489 O\n0.456022 0.232743 0.932786 O\n0.776551 0.227494 0.686464 O\n0.780374 0.238117 0.183613 O\n0.541594 0.762430 0.065459 O\n0.542059 0.767785 0.566962 O\n0.211192 0.731655 0.054300 O\n0.217809 0.740265 0.558575 O\n0.470296 0.255134 0.689500 O\n0.479199 0.269165 0.188181 O\n0.788747 0.264323 0.443044 O\n0.786523 0.259894 0.941297 O\n0.523681 0.739885 0.811393 O\n0.519864 0.732201 0.311327 O\n0.065531 0.999342 0.223005 O\n0.065237 0.999697 0.719164 O\n0.935109 0.999564 0.774910 O\n0.934756 0.999606 0.276744 O\n",
"nsites": 79,
"nelements": 6,
"elements": [
"K",
"Na",
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-K-Mg-Na-O-Si",
"density": 2.8533230171617983,
"density_atomic": 0.08263569748740396,
"volume": 956.0033061019647,
"volume_molar": 7.287577818191644,
"formula_full": "K1 Na1 Ca3 Mg10 Si16 O48",
"formula_reduced": "KNaCa3Mg10(SiO3)16",
"formula_anonymous": "ABC3D10E16F48",
"energy": -587.57561203,
"energy_per_atom": -7.437665975063291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.25561203,
"band_gap": 3.3256,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.955000Z",
"spacegroup": 1
},
{
"id": "mp-1202300",
"created_at": "2022-09-04T14:39:06.447528Z",
"structure_string": "V4 H60 C16 S8 N8 O40\n1.0\n18.691912 0.000000 0.000000\n0.000000 7.255436 0.000000\n0.000000 1.594589 9.408142\nV H C S N O\n4 60 16 8 8 40\ndirect\n0.752088 0.591879 0.301042 V\n0.252088 0.908121 0.698958 V\n0.247912 0.408121 0.698958 V\n0.747912 0.091879 0.301042 V\n0.651742 0.836125 0.294825 H\n0.151742 0.663875 0.705175 H\n0.348258 0.163875 0.705175 H\n0.848258 0.336125 0.294825 H\n0.786498 0.469081 0.848980 H\n0.286498 0.030919 0.151020 H\n0.213502 0.530919 0.151020 H\n0.713502 0.969081 0.848980 H\n0.938162 0.080990 0.867878 H\n0.438162 0.419010 0.132122 H\n0.061838 0.919010 0.132122 H\n0.561838 0.580990 0.867878 H\n0.562912 0.613555 0.311660 H\n0.062912 0.886445 0.688340 H\n0.437088 0.386445 0.688340 H\n0.937088 0.113555 0.311660 H\n0.501968 0.750926 0.329377 H\n0.001968 0.749074 0.670623 H\n0.498032 0.249074 0.670623 H\n0.998032 0.250926 0.329377 H\n0.852538 0.583333 0.740587 H\n0.352538 0.916667 0.259413 H\n0.147462 0.416667 0.259413 H\n0.647462 0.083333 0.740587 H\n0.007234 0.175472 0.764323 H\n0.507234 0.324528 0.235677 H\n0.992766 0.824528 0.235677 H\n0.492766 0.675472 0.764323 H\n0.809897 0.180725 0.787133 H\n0.309897 0.319275 0.212867 H\n0.190103 0.819275 0.212867 H\n0.690103 0.680725 0.787133 H\n0.800968 0.347761 0.626478 H\n0.300968 0.152239 0.373522 H\n0.199032 0.652239 0.373522 H\n0.699032 0.847761 0.626478 H\n0.933417 0.370800 0.603249 H\n0.433417 0.129200 0.396751 H\n0.066583 0.629200 0.396751 H\n0.566583 0.870800 0.603249 H\n0.905266 0.133862 0.617524 H\n0.405266 0.366138 0.382476 H\n0.094734 0.866138 0.382476 H\n0.594734 0.633862 0.617524 H\n0.861995 0.296866 0.004211 H\n0.361995 0.203134 0.995789 H\n0.138005 0.703134 0.995789 H\n0.638005 0.796866 0.004211 H\n0.889503 0.533252 0.982878 H\n0.389503 0.966748 0.017122 H\n0.110497 0.466748 0.017122 H\n0.610497 0.033252 0.982878 H\n0.992504 0.305903 0.979671 H\n0.492504 0.194097 0.020329 H\n0.007496 0.694097 0.020329 H\n0.507496 0.805903 0.979671 H\n0.988546 0.474663 0.820399 H\n0.488546 0.025337 0.179601 H\n0.011454 0.525337 0.179601 H\n0.511454 0.974663 0.820399 H\n0.834407 0.301763 0.720055 C\n0.334407 0.198237 0.279945 C\n0.165593 0.698237 0.279945 C\n0.665593 0.801763 0.720055 C\n0.908559 0.253250 0.673625 C\n0.408559 0.246750 0.326375 C\n0.091441 0.746750 0.326375 C\n0.591441 0.753250 0.673625 C\n0.886693 0.410687 0.929820 C\n0.386693 0.089313 0.070180 C\n0.113307 0.589313 0.070180 C\n0.613307 0.910687 0.929820 C\n0.960583 0.357513 0.885081 C\n0.460583 0.142487 0.114919 C\n0.039417 0.642487 0.114919 C\n0.539417 0.857513 0.885081 C\n0.866211 0.807351 0.482544 S\n0.366211 0.692649 0.517456 S\n0.133789 0.192649 0.517456 S\n0.633789 0.307351 0.482544 S\n0.836086 0.892437 0.061446 S\n0.336086 0.607563 0.938554 S\n0.163914 0.107563 0.938554 S\n0.663914 0.392437 0.061446 S\n0.837457 0.456777 0.805456 N\n0.337457 0.043223 0.194544 N\n0.162543 0.543223 0.194544 N\n0.662543 0.956777 0.805456 N\n0.956274 0.201957 0.800192 N\n0.456274 0.298043 0.199808 N\n0.043726 0.798043 0.199808 N\n0.543726 0.701957 0.800192 N\n0.704345 0.840191 0.299580 O\n0.204345 0.659809 0.700420 O\n0.295655 0.159809 0.700420 O\n0.795655 0.340191 0.299580 O\n0.823399 0.639926 0.457549 O\n0.323399 0.860074 0.542451 O\n0.176601 0.360074 0.542451 O\n0.676601 0.139926 0.457549 O\n0.827559 0.704573 0.153994 O\n0.327559 0.795427 0.846006 O\n0.172441 0.295427 0.846006 O\n0.672441 0.204573 0.153994 O\n0.681766 0.476933 0.461957 O\n0.181766 0.023067 0.538043 O\n0.318234 0.523067 0.538043 O\n0.818234 0.976933 0.461957 O\n0.681877 0.544758 0.145788 O\n0.181877 0.955242 0.854212 O\n0.318123 0.455242 0.854212 O\n0.818123 0.044758 0.145788 O\n0.789073 0.905220 0.936523 O\n0.289073 0.594780 0.063477 O\n0.210927 0.094780 0.063477 O\n0.710927 0.405220 0.936523 O\n0.927945 0.841729 0.385737 O\n0.427945 0.658271 0.614263 O\n0.072055 0.158271 0.614263 O\n0.572055 0.341729 0.385737 O\n0.911817 0.915099 0.017448 O\n0.411817 0.584901 0.982552 O\n0.088183 0.084901 0.982552 O\n0.588183 0.415099 0.017448 O\n0.890272 0.771264 0.633075 O\n0.390272 0.728736 0.366925 O\n0.109728 0.228736 0.366925 O\n0.609728 0.271264 0.633075 O\n0.549222 0.745667 0.285519 O\n0.049222 0.754333 0.714481 O\n0.450778 0.254333 0.714481 O\n0.950778 0.245667 0.285519 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.9065785635421253,
"density_atomic": 0.10659032866982096,
"volume": 1275.913131117925,
"volume_molar": 5.649800347885648,
"formula_full": "V4 H60 C16 S8 N8 O40",
"formula_reduced": "VH15C4S2(NO5)2",
"formula_anonymous": "AB2C2D4E10F15",
"energy": -826.12784118,
"energy_per_atom": -6.074469420441177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.95984118,
"band_gap": 1.9578,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999476,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.342000Z",
"spacegroup": 14
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 H\n0.900362 0.729531 0.169030 H\n0.099638 0.270469 0.830970 H\n0.203546 0.490548 0.134545 H\n0.796454 0.509452 0.865455 H\n0.269219 0.635784 0.163297 H\n0.730781 0.364216 0.836703 H\n0.173185 0.527548 0.199550 H\n0.826815 0.472452 0.800450 H\n0.084400 0.600185 0.046903 H\n0.915600 0.399815 0.953097 H\n0.909378 0.620599 0.048824 H\n0.090622 0.379401 0.951176 H\n0.078632 0.730089 0.079514 H\n0.921368 0.269911 0.920486 H\n0.684640 0.616280 0.087829 H\n0.315360 0.383720 0.912171 H\n0.495212 0.519956 0.075356 H\n0.504788 0.480044 0.924644 H\n0.580105 0.575300 0.140745 H\n0.419895 0.424700 0.859255 H\n0.550406 0.225566 0.135264 H\n0.449594 0.774434 0.864736 H\n0.505531 0.331533 0.174985 H\n0.494469 0.668467 0.825015 H\n0.412372 0.278040 0.110557 H\n0.587628 0.721960 0.889443 H\n0.695267 0.391120 0.006192 H\n0.304733 0.608880 0.993808 H\n0.635687 0.257685 0.032136 H\n0.364313 0.742315 0.967864 H\n0.505649 0.328144 0.019536 H\n0.494351 0.671856 0.980464 H\n0.410631 0.290162 0.367572 H\n0.589369 0.709838 0.632428 H\n0.386999 0.304842 0.299362 H\n0.613001 0.695158 0.700638 H\n0.566860 0.333574 0.332098 H\n0.433140 0.666426 0.667902 H\n0.622008 0.467073 0.438534 H\n0.377992 0.532927 0.561466 H\n0.723088 0.604892 0.421745 H\n0.276912 0.395108 0.578255 H\n0.556087 0.582136 0.451761 H\n0.443913 0.417864 0.548239 H\n0.569012 0.566396 0.269822 H\n0.430988 0.433604 0.730178 H\n0.681650 0.669294 0.323398 H\n0.318350 0.330706 0.676602 H\n0.716019 0.540013 0.307365 H\n0.283981 0.459987 0.692635 H\n0.516626 0.752210 0.443667 H\n0.483374 0.247790 0.556333 H\n0.366780 0.806112 0.444566 H\n0.633220 0.193888 0.555434 H\n0.343355 0.669417 0.464340 H\n0.656645 0.330583 0.535660 H\n0.049181 0.616480 0.388086 H\n0.950819 0.383520 0.611914 H\n0.119462 0.745500 0.360162 H\n0.880538 0.254500 0.639838 H\n0.053307 0.610762 0.319508 H\n0.946693 0.389238 0.680492 H\n0.536903 0.771311 0.323229 H\n0.463097 0.228689 0.676771 H\n0.364992 0.730257 0.280899 H\n0.635008 0.269743 0.719101 H\n0.411382 0.846478 0.332328 H\n0.588618 0.153522 0.667672 H\n0.108699 0.436113 0.437262 H\n0.891301 0.563887 0.562738 H\n0.943540 0.404761 0.391256 H\n0.056460 0.595239 0.608744 H\n0.927933 0.401219 0.458329 H\n0.072067 0.598781 0.541671 H\n0.710229 0.068814 0.427421 H\n0.289771 0.931186 0.572579 H\n0.690161 0.202757 0.420253 H\n0.309839 0.797243 0.579747 H\n0.708679 0.115870 0.364781 H\n0.291321 0.884130 0.635219 H\n0.143479 0.216655 0.495441 H\n0.856521 0.783345 0.504559 H\n0.982826 0.238102 0.518090 H\n0.017174 0.761898 0.481910 H\n0.969572 0.098752 0.490633 H\n0.030428 0.901248 0.509367 H\n0.336706 0.139292 0.419773 H\n0.663294 0.860708 0.580227 H\n0.203715 0.024213 0.444897 H\n0.796285 0.975787 0.555103 H\n0.295194 0.995323 0.390923 H\n0.704806 0.004677 0.609077 H\n0.815395 0.936257 0.340941 H\n0.184605 0.063743 0.659059 H\n0.929777 0.853520 0.354336 H\n0.070223 0.146480 0.645664 H\n0.885787 0.934496 0.406584 H\n0.114213 0.065504 0.593416 H\n0.255088 0.096488 0.288775 H\n0.744912 0.903512 0.711225 H\n0.146192 0.949263 0.287911 H\n0.853808 0.050737 0.712089 H\n0.062319 0.042011 0.261775 H\n0.937681 0.957989 0.738225 H\n0.003318 0.221476 0.075234 C\n0.996682 0.778524 0.924766 C\n0.974218 0.987317 0.103210 C\n0.025782 0.012683 0.896790 C\n0.726974 0.014848 0.027593 C\n0.273026 0.985152 0.972407 C\n0.459637 0.937828 0.125403 C\n0.540363 0.062172 0.874597 C\n0.584414 0.084710 0.231485 C\n0.415586 0.915290 0.768515 C\n0.700361 0.901688 0.197393 C\n0.299639 0.098312 0.802607 C\n0.980460 0.691757 0.184607 C\n0.019540 0.308243 0.815393 C\n0.174746 0.553082 0.160107 C\n0.825254 0.446918 0.839893 C\n0.019117 0.636333 0.071425 C\n0.980883 0.363667 0.928575 C\n0.600992 0.544430 0.102119 C\n0.399008 0.455570 0.897881 C\n0.521753 0.303481 0.135270 C\n0.478247 0.696519 0.864730 C\n0.624342 0.342061 0.033173 C\n0.375658 0.657939 0.966827 C\n0.457512 0.342429 0.337220 C\n0.542488 0.657571 0.662780 C\n0.609704 0.543138 0.423652 C\n0.390296 0.456862 0.576348 C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
"nelements": 6,
"elements": [
"Yb",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Si-Yb",
"density": 1.2265679668781821,
"density_atomic": 0.07815545741993121,
"volume": 2866.082643422358,
"volume_molar": 7.705336209143897,
"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
"formula_reduced": "YbSi4H36C12N2Cl",
"formula_anonymous": "ABC2D4E12F36",
"energy": -1169.32683491,
"energy_per_atom": -5.2202090844196425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1163.98283491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2364077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.236000Z",
"spacegroup": 2
},
{
"id": "mp-558263",
"created_at": "2022-09-04T14:39:08.197024Z",
"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Y",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Y",
"density": 1.4448128036479473,
"density_atomic": 0.08708626032173551,
"volume": 1056.4238223126235,
"volume_molar": 6.915144521938965,
"formula_full": "Y2 H48 C18 N12 Cl6 O6",
"formula_reduced": "YH24C9N6(ClO)3",
"formula_anonymous": "AB3C3D6E9F24",
"energy": -542.87997668,
"energy_per_atom": -5.900869311739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.74197668,
"band_gap": 4.482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.337000Z",
"spacegroup": 148
},
{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.851821025225765,
"density_atomic": 0.07483305688406436,
"volume": 1069.0462655286228,
"volume_molar": 8.047433862457128,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -619.8928856,
"energy_per_atom": -7.74866107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.9168856,
"band_gap": 3.680800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.204000Z",
"spacegroup": 13
},
{
"id": "mp-1183028",
"created_at": "2022-09-04T14:39:05.744648Z",
"structure_string": "Ag4 P8 H32 S4 N28 O8\n1.0\n9.208915 0.000000 0.000000\n0.000000 10.365120 0.000000\n0.000000 4.088538 11.290604\nAg P H S N O\n4 8 32 4 28 8\ndirect\n0.797009 0.307509 0.207239 Ag\n0.702991 0.307509 0.707239 Ag\n0.202991 0.692491 0.792761 Ag\n0.297009 0.692491 0.292761 Ag\n0.091895 0.271623 0.053054 P\n0.408105 0.271623 0.553054 P\n0.908105 0.728377 0.946946 P\n0.591895 0.728377 0.446946 P\n0.018738 0.305780 0.792087 P\n0.481262 0.305780 0.292087 P\n0.981262 0.694220 0.207913 P\n0.518738 0.694220 0.707913 P\n0.271943 0.383237 0.128089 H\n0.228057 0.383237 0.628089 H\n0.728057 0.616763 0.871911 H\n0.771943 0.616763 0.371911 H\n0.109850 0.469387 0.094062 H\n0.390150 0.469387 0.594062 H\n0.890150 0.530613 0.905938 H\n0.609850 0.530613 0.405938 H\n0.019352 0.513885 0.649708 H\n0.480648 0.513885 0.149708 H\n0.980648 0.486115 0.350292 H\n0.519352 0.486115 0.850292 H\n0.733543 0.698184 0.609741 H\n0.766457 0.698184 0.109741 H\n0.266457 0.301816 0.390259 H\n0.233543 0.301816 0.890259 H\n0.022227 0.143834 0.704003 H\n0.477773 0.143834 0.204003 H\n0.977773 0.856166 0.295997 H\n0.522227 0.856166 0.795997 H\n0.066406 0.071680 0.850818 H\n0.433594 0.071680 0.350818 H\n0.933594 0.928320 0.149182 H\n0.566406 0.928320 0.649182 H\n0.174173 0.050306 0.081846 H\n0.325827 0.050306 0.581846 H\n0.825827 0.949694 0.918154 H\n0.674173 0.949694 0.418154 H\n0.213709 0.103987 0.201899 H\n0.286291 0.103987 0.701899 H\n0.786291 0.896013 0.798101 H\n0.713709 0.896013 0.298101 H\n0.811354 0.221324 0.979671 S\n0.688646 0.221324 0.479671 S\n0.188646 0.778676 0.020329 S\n0.311354 0.778676 0.520329 S\n0.914960 0.283388 0.061174 N\n0.585040 0.283388 0.561174 N\n0.085040 0.716612 0.938826 N\n0.414960 0.716612 0.438826 N\n0.851724 0.311830 0.843709 N\n0.648276 0.311830 0.343709 N\n0.148276 0.688170 0.156291 N\n0.351724 0.688170 0.656291 N\n0.125650 0.305984 0.908816 N\n0.374350 0.305984 0.408816 N\n0.874350 0.694016 0.091184 N\n0.625650 0.694016 0.591184 N\n0.158293 0.375649 0.114182 N\n0.341707 0.375649 0.614182 N\n0.841707 0.624351 0.885818 N\n0.658293 0.624351 0.385818 N\n0.052989 0.415124 0.668628 N\n0.447011 0.415124 0.168628 N\n0.947011 0.584876 0.331372 N\n0.552989 0.584876 0.831372 N\n0.066537 0.158035 0.776747 N\n0.433463 0.158035 0.276747 N\n0.933463 0.841965 0.223253 N\n0.566537 0.841965 0.723253 N\n0.174984 0.126685 0.118087 N\n0.325016 0.126685 0.618087 N\n0.825016 0.873315 0.881913 N\n0.674984 0.873315 0.381913 N\n0.848934 0.075867 0.005231 O\n0.651066 0.075867 0.505231 O\n0.151066 0.924133 0.994769 O\n0.348934 0.924133 0.494769 O\n0.662142 0.248091 0.002335 O\n0.837858 0.248091 0.502335 O\n0.337858 0.751909 0.997665 O\n0.162142 0.751909 0.497665 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Ag",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P-S",
"density": 2.0954397903702793,
"density_atomic": 0.07794339378978432,
"volume": 1077.705189827255,
"volume_molar": 7.726300417764583,
"formula_full": "Ag4 P8 H32 S4 N28 O8",
"formula_reduced": "AgP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -498.29355382,
"energy_per_atom": -5.932066116904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.68955382,
"band_gap": 3.4266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.097000Z",
"spacegroup": 14
}
]
}