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=-nsites&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=43",
"results": [
{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
"structure_string": "Na12 As4 H96 Se4 O60\n1.0\n9.308699 0.000000 0.000000\n0.000000 13.140788 0.000000\n0.000000 0.000000 13.927963\nNa As H Se O\n12 4 96 4 60\ndirect\n0.749031 0.008384 0.979476 Na\n0.750969 0.991616 0.479476 Na\n0.249031 0.491616 0.020524 Na\n0.250969 0.508384 0.520524 Na\n0.741102 0.212444 0.100310 Na\n0.758898 0.787556 0.600310 Na\n0.241102 0.287556 0.899690 Na\n0.258898 0.712444 0.399690 Na\n0.745043 0.218073 0.390798 Na\n0.754957 0.781927 0.890798 Na\n0.245043 0.281927 0.609202 Na\n0.254957 0.718073 0.109202 Na\n0.748091 0.540665 0.272872 As\n0.751909 0.459335 0.772872 As\n0.248091 0.959335 0.727128 As\n0.251909 0.040665 0.227128 As\n0.989817 0.084940 0.057681 H\n0.510183 0.915060 0.557681 H\n0.489817 0.415060 0.942319 H\n0.010183 0.584940 0.442319 H\n0.959589 0.038364 0.157483 H\n0.540411 0.961636 0.657483 H\n0.459589 0.461636 0.842517 H\n0.040411 0.538364 0.342517 H\n0.012286 0.359463 0.025894 H\n0.487714 0.640537 0.525894 H\n0.512286 0.140537 0.974106 H\n0.987714 0.859463 0.474106 H\n0.971206 0.414408 0.929444 H\n0.528794 0.585592 0.429444 H\n0.471206 0.085592 0.070556 H\n0.028794 0.914408 0.570556 H\n0.778711 0.034059 0.290911 H\n0.721289 0.965941 0.790911 H\n0.278711 0.465941 0.709089 H\n0.221289 0.534059 0.209089 H\n0.945158 0.042836 0.311672 H\n0.554842 0.957164 0.811672 H\n0.445158 0.457164 0.688328 H\n0.054842 0.542836 0.188328 H\n0.498951 0.119737 0.486750 H\n0.001049 0.880263 0.986750 H\n0.998951 0.380263 0.513250 H\n0.501049 0.619737 0.013250 H\n0.478690 0.065283 0.384432 H\n0.021310 0.934717 0.884432 H\n0.978690 0.434717 0.615568 H\n0.521310 0.565283 0.115568 H\n0.513902 0.246121 0.254171 H\n0.986098 0.753879 0.754171 H\n0.013902 0.253879 0.745829 H\n0.486098 0.746121 0.245829 H\n0.608721 0.343690 0.234670 H\n0.891279 0.656310 0.734670 H\n0.108721 0.156310 0.765330 H\n0.391279 0.843690 0.265330 H\n0.709930 0.402846 0.978744 H\n0.790070 0.597154 0.478744 H\n0.209930 0.097154 0.021256 H\n0.290070 0.902846 0.521256 H\n0.653460 0.418975 0.086443 H\n0.846540 0.581025 0.586443 H\n0.153460 0.081025 0.913557 H\n0.346540 0.918975 0.413557 H\n0.937191 0.388914 0.346012 H\n0.562809 0.611086 0.846012 H\n0.437191 0.111086 0.653988 H\n0.062809 0.888914 0.153988 H\n0.034152 0.292821 0.365476 H\n0.465848 0.707179 0.865476 H\n0.534152 0.207179 0.634524 H\n0.965848 0.792821 0.134524 H\n0.664444 0.424367 0.448524 H\n0.835556 0.575633 0.948524 H\n0.164444 0.075633 0.551476 H\n0.335556 0.924367 0.051476 H\n0.664462 0.361533 0.547922 H\n0.835538 0.638467 0.047922 H\n0.164462 0.138467 0.452078 H\n0.335538 0.861533 0.952078 H\n0.554264 0.822248 0.437062 H\n0.945736 0.177752 0.937062 H\n0.054264 0.677752 0.562938 H\n0.445736 0.322248 0.062938 H\n0.687874 0.789857 0.375604 H\n0.812126 0.210143 0.875604 H\n0.187874 0.710143 0.624396 H\n0.312126 0.289857 0.124396 H\n0.545440 0.853297 0.038073 H\n0.954560 0.146703 0.538073 H\n0.045440 0.646703 0.961927 H\n0.454560 0.353297 0.461927 H\n0.671732 0.795475 0.092361 H\n0.828268 0.204525 0.592361 H\n0.171732 0.704525 0.907639 H\n0.328268 0.295475 0.407639 H\n0.022843 0.272718 0.170847 H\n0.477157 0.727282 0.670847 H\n0.522843 0.227282 0.829153 H\n0.977157 0.772718 0.329153 H\n0.933781 0.374635 0.181117 H\n0.566219 0.625365 0.681117 H\n0.433781 0.125365 0.818883 H\n0.066219 0.874635 0.318883 H\n0.648638 0.946276 0.165454 H\n0.851362 0.053724 0.665454 H\n0.148638 0.553724 0.834546 H\n0.351362 0.446276 0.334546 H\n0.546383 0.983539 0.250216 H\n0.953617 0.016461 0.750216 H\n0.046383 0.516461 0.749784 H\n0.453617 0.483539 0.249784 H\n0.765727 0.711856 0.230899 Se\n0.734273 0.288144 0.730899 Se\n0.265727 0.788144 0.769101 Se\n0.234273 0.211856 0.269101 Se\n0.912310 0.479454 0.259634 O\n0.587690 0.520546 0.759634 O\n0.412310 0.020546 0.740366 O\n0.087690 0.979454 0.240366 O\n0.695449 0.532003 0.391566 O\n0.804551 0.467997 0.891566 O\n0.195449 0.967997 0.608434 O\n0.304551 0.032003 0.108434 O\n0.623555 0.479200 0.200672 O\n0.876445 0.520800 0.700672 O\n0.123555 0.020800 0.799328 O\n0.376445 0.979200 0.299328 O\n0.910394 0.071262 0.102599 O\n0.589606 0.928738 0.602599 O\n0.410394 0.428738 0.897401 O\n0.089606 0.571262 0.397401 O\n0.554564 0.112189 0.033862 O\n0.945436 0.887811 0.533862 O\n0.054564 0.387811 0.966138 O\n0.445436 0.612189 0.466138 O\n0.850222 0.063607 0.336880 O\n0.649778 0.936393 0.836880 O\n0.350222 0.436393 0.663120 O\n0.149778 0.563607 0.163120 O\n0.548987 0.099817 0.427032 O\n0.951013 0.900183 0.927032 O\n0.048987 0.400183 0.572968 O\n0.451013 0.599817 0.072968 O\n0.613842 0.269260 0.247382 O\n0.886158 0.730740 0.747382 O\n0.113843 0.230740 0.752618 O\n0.386158 0.769260 0.252618 O\n0.646745 0.372958 0.029888 O\n0.853255 0.627042 0.529888 O\n0.146745 0.127042 0.970112 O\n0.353255 0.872958 0.470112 O\n0.953411 0.331439 0.392581 O\n0.546589 0.668561 0.892581 O\n0.453411 0.168561 0.607419 O\n0.046589 0.831439 0.107419 O\n0.635641 0.357945 0.480228 O\n0.864359 0.642055 0.980228 O\n0.135641 0.142055 0.519772 O\n0.364359 0.857945 0.019772 O\n0.659314 0.826447 0.434475 O\n0.840686 0.173553 0.934475 O\n0.159314 0.673553 0.565525 O\n0.340686 0.326447 0.065525 O\n0.650758 0.856158 0.053130 O\n0.849242 0.143842 0.553130 O\n0.150758 0.643842 0.946870 O\n0.349242 0.356158 0.446870 O\n0.948293 0.313810 0.139182 O\n0.551707 0.686190 0.639182 O\n0.448293 0.186190 0.860818 O\n0.051707 0.813810 0.360818 O\n0.645240 0.988820 0.223647 O\n0.854760 0.011180 0.723647 O\n0.145240 0.511180 0.776353 O\n0.354760 0.488820 0.276353 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"As",
"H",
"Se",
"O"
],
"chemical_system": "As-H-Na-O-Se",
"density": 1.898755313895977,
"density_atomic": 0.10330341224368925,
"volume": 1703.7191335444174,
"volume_molar": 5.829566157789612,
"formula_full": "Na12 As4 H96 Se4 O60",
"formula_reduced": "Na3AsH24SeO15",
"formula_anonymous": "ABC3D15E24",
"energy": -909.54670156,
"energy_per_atom": -5.167878986136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.4387015600001,
"band_gap": 3.2867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.712000Z",
"spacegroup": 19
},
{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
"structure_string": "Mg8 B48 O120\n1.0\n12.144031 0.000000 0.000000\n0.000000 21.885092 0.000000\n0.000000 0.000000 7.898399\nMg B O\n8 48 120\ndirect\n0.914737 0.122440 0.430501 Mg\n0.414737 0.377560 0.569499 Mg\n0.085263 0.622440 0.069499 Mg\n0.585263 0.877560 0.930501 Mg\n0.085263 0.877560 0.569499 Mg\n0.585263 0.622440 0.430501 Mg\n0.914737 0.377560 0.930501 Mg\n0.414737 0.122440 0.069499 Mg\n0.162366 0.364202 0.117913 B\n0.662366 0.135798 0.882087 B\n0.837634 0.864202 0.382087 B\n0.337634 0.635798 0.617913 B\n0.837634 0.635798 0.882087 B\n0.337634 0.864202 0.117913 B\n0.162366 0.135798 0.617913 B\n0.662366 0.364202 0.382087 B\n0.012479 0.322515 0.305547 B\n0.512479 0.177485 0.694453 B\n0.987521 0.822515 0.194453 B\n0.487521 0.677485 0.805547 B\n0.987521 0.677485 0.694453 B\n0.487521 0.822515 0.305547 B\n0.012479 0.177485 0.805547 B\n0.512479 0.322515 0.194453 B\n0.034228 0.435439 0.274471 B\n0.534228 0.064561 0.725529 B\n0.965772 0.935439 0.225529 B\n0.465772 0.564561 0.774471 B\n0.965772 0.564561 0.725529 B\n0.465772 0.935439 0.274471 B\n0.034228 0.064561 0.774471 B\n0.534228 0.435439 0.225529 B\n0.171782 0.263264 0.236275 B\n0.671782 0.236736 0.763725 B\n0.828218 0.763264 0.263725 B\n0.328218 0.736736 0.736275 B\n0.828218 0.736736 0.763725 B\n0.328218 0.763264 0.236275 B\n0.171782 0.236736 0.736275 B\n0.671782 0.263264 0.263725 B\n0.944204 0.391628 0.523332 B\n0.444204 0.108372 0.476668 B\n0.055796 0.891628 0.976668 B\n0.555796 0.608372 0.023332 B\n0.055796 0.608372 0.476668 B\n0.555796 0.891628 0.523332 B\n0.944204 0.108372 0.023332 B\n0.444204 0.391628 0.976668 B\n0.211087 0.470956 0.155545 B\n0.711087 0.029044 0.844455 B\n0.788913 0.970956 0.344455 B\n0.288913 0.529044 0.655545 B\n0.788913 0.529044 0.844455 B\n0.288913 0.970956 0.155545 B\n0.211087 0.029044 0.655545 B\n0.711087 0.470956 0.344455 B\n0.218720 0.305404 0.136661 O\n0.718720 0.194596 0.863339 O\n0.781280 0.805404 0.363339 O\n0.281280 0.694596 0.636661 O\n0.781280 0.694596 0.863339 O\n0.281280 0.805404 0.136661 O\n0.218720 0.194596 0.636661 O\n0.718720 0.305404 0.363339 O\n0.078484 0.362451 0.982333 O\n0.578484 0.137549 0.017667 O\n0.921516 0.862451 0.517667 O\n0.421516 0.637549 0.482333 O\n0.921516 0.637549 0.017667 O\n0.421516 0.862451 0.982333 O\n0.078484 0.137549 0.482333 O\n0.578484 0.362451 0.517667 O\n0.096508 0.374510 0.279363 O\n0.596508 0.125490 0.720637 O\n0.903492 0.874510 0.220637 O\n0.403492 0.625490 0.779363 O\n0.903492 0.625490 0.720637 O\n0.403492 0.874510 0.279363 O\n0.096508 0.125490 0.779363 O\n0.596508 0.374510 0.220637 O\n0.238082 0.414386 0.092839 O\n0.738082 0.085614 0.907161 O\n0.761918 0.914386 0.407161 O\n0.261918 0.585614 0.592839 O\n0.761918 0.585614 0.907161 O\n0.261918 0.914386 0.092839 O\n0.238082 0.085614 0.592839 O\n0.738082 0.414386 0.407161 O\n0.073197 0.264482 0.312742 O\n0.573197 0.235518 0.687258 O\n0.926803 0.764482 0.187258 O\n0.426803 0.735518 0.812742 O\n0.926803 0.735518 0.687258 O\n0.426803 0.764482 0.312742 O\n0.073197 0.235518 0.812742 O\n0.573197 0.264482 0.187258 O\n0.940970 0.325095 0.152125 O\n0.440970 0.174905 0.847875 O\n0.059030 0.825095 0.347875 O\n0.559030 0.674905 0.652125 O\n0.059030 0.674905 0.847875 O\n0.559030 0.825095 0.152125 O\n0.940970 0.174905 0.652125 O\n0.440970 0.325095 0.347875 O\n0.952240 0.333415 0.456766 O\n0.452240 0.166585 0.543234 O\n0.047760 0.833415 0.043234 O\n0.547760 0.666585 0.956766 O\n0.047760 0.666585 0.543234 O\n0.547760 0.833415 0.456766 O\n0.952240 0.166585 0.956766 O\n0.452240 0.333415 0.043234 O\n0.975699 0.442426 0.431282 O\n0.475699 0.057574 0.568718 O\n0.024301 0.942426 0.068718 O\n0.524301 0.557574 0.931282 O\n0.024301 0.557574 0.568718 O\n0.524301 0.942426 0.431282 O\n0.975699 0.057574 0.931282 O\n0.475699 0.442426 0.068718 O\n0.956796 0.429516 0.130760 O\n0.456796 0.070484 0.869240 O\n0.043204 0.929516 0.369240 O\n0.543204 0.570484 0.630760 O\n0.043204 0.570484 0.869240 O\n0.543204 0.929516 0.130760 O\n0.956796 0.070484 0.630760 O\n0.456796 0.429516 0.369240 O\n0.111020 0.483982 0.228239 O\n0.611020 0.016018 0.771761 O\n0.888980 0.983982 0.271761 O\n0.388980 0.516018 0.728239 O\n0.888980 0.516018 0.771761 O\n0.388980 0.983982 0.228239 O\n0.111020 0.016018 0.728239 O\n0.611020 0.483982 0.271761 O\n0.233774 0.205383 0.272095 O\n0.733774 0.294617 0.727905 O\n0.766226 0.705383 0.227905 O\n0.266226 0.794617 0.772095 O\n0.766226 0.794617 0.727905 O\n0.266226 0.705383 0.272095 O\n0.233774 0.294617 0.772095 O\n0.733774 0.205383 0.227905 O\n0.911407 0.395987 0.688871 O\n0.411407 0.104013 0.311129 O\n0.088593 0.895987 0.811129 O\n0.588593 0.604013 0.188871 O\n0.088593 0.604013 0.311129 O\n0.588593 0.895987 0.688871 O\n0.911407 0.104013 0.188871 O\n0.411407 0.395987 0.811129 O\n0.288132 0.518046 0.163219 O\n0.788132 0.981954 0.836781 O\n0.711868 0.018046 0.336781 O\n0.211868 0.481954 0.663219 O\n0.711868 0.481954 0.836781 O\n0.211868 0.018046 0.163219 O\n0.288132 0.981954 0.663219 O\n0.788132 0.518046 0.336781 O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
},
{
"id": "mp-1205271",
"created_at": "2022-09-04T14:40:36.225900Z",
"structure_string": "Na8 Cu4 P16 H72 N16 O60\n1.0\n6.445836 0.000000 0.000000\n0.000000 14.723626 0.000000\n0.000000 0.000000 19.054994\nNa Cu P H N O\n8 4 16 72 16 60\ndirect\n0.704279 0.250000 0.748160 Na\n0.204279 0.250000 0.751840 Na\n0.295721 0.750000 0.251840 Na\n0.795721 0.750000 0.248160 Na\n0.671046 0.250000 0.336796 Na\n0.171046 0.250000 0.163204 Na\n0.328954 0.750000 0.663204 Na\n0.828954 0.750000 0.836796 Na\n0.499580 0.250000 0.027841 Cu\n0.999580 0.250000 0.472159 Cu\n0.500420 0.750000 0.972159 Cu\n0.000420 0.750000 0.527841 Cu\n0.548874 0.060769 0.107098 P\n0.048874 0.439231 0.392902 P\n0.451126 0.560769 0.892902 P\n0.951126 0.939231 0.607098 P\n0.451126 0.939231 0.892902 P\n0.951126 0.560769 0.607098 P\n0.548874 0.439231 0.107098 P\n0.048874 0.060769 0.392902 P\n0.724828 0.081247 0.961672 P\n0.224828 0.418753 0.538328 P\n0.275172 0.581247 0.038328 P\n0.775172 0.918753 0.461672 P\n0.275172 0.918753 0.038328 P\n0.775172 0.581247 0.461672 P\n0.724828 0.418753 0.961672 P\n0.224828 0.081247 0.538328 P\n0.817224 0.515664 0.052305 H\n0.317224 0.984336 0.447695 H\n0.182776 0.015664 0.947695 H\n0.682776 0.484336 0.552305 H\n0.182776 0.484336 0.947695 H\n0.682776 0.015664 0.552305 H\n0.817224 0.984336 0.052305 H\n0.317224 0.515664 0.447695 H\n0.713047 0.021774 0.370984 H\n0.213047 0.478226 0.129016 H\n0.286953 0.521774 0.629016 H\n0.786953 0.978226 0.870984 H\n0.286953 0.978226 0.629016 H\n0.786953 0.521774 0.870984 H\n0.713047 0.478226 0.370984 H\n0.213047 0.021774 0.129016 H\n0.578987 0.586536 0.193602 H\n0.078987 0.913464 0.306398 H\n0.421013 0.086536 0.806398 H\n0.921013 0.413464 0.693602 H\n0.421013 0.413464 0.806398 H\n0.921013 0.086536 0.693602 H\n0.578987 0.913464 0.193602 H\n0.078987 0.586536 0.306398 H\n0.524099 0.663282 0.141694 H\n0.024099 0.836718 0.358306 H\n0.475901 0.163282 0.858306 H\n0.975901 0.336718 0.641694 H\n0.475901 0.336718 0.858306 H\n0.975901 0.163282 0.641694 H\n0.524099 0.836718 0.141694 H\n0.024099 0.663282 0.358306 H\n0.544874 0.697104 0.376204 H\n0.044874 0.802896 0.123796 H\n0.455126 0.197104 0.623796 H\n0.955126 0.302896 0.876204 H\n0.455126 0.302896 0.623796 H\n0.955126 0.197104 0.876204 H\n0.544874 0.802896 0.376204 H\n0.044874 0.697104 0.123796 H\n0.575802 0.196898 0.494996 H\n0.075802 0.303102 0.005004 H\n0.424198 0.696898 0.505004 H\n0.924198 0.803102 0.994996 H\n0.424198 0.803102 0.505004 H\n0.924198 0.696898 0.994996 H\n0.575802 0.303102 0.494996 H\n0.075802 0.196898 0.005004 H\n0.593065 0.066871 0.261554 H\n0.093065 0.433129 0.238446 H\n0.406935 0.566871 0.738446 H\n0.906935 0.933129 0.761554 H\n0.406935 0.933129 0.738446 H\n0.906935 0.566871 0.761554 H\n0.593065 0.433129 0.261554 H\n0.093065 0.066871 0.238446 H\n0.917341 0.064934 0.182072 H\n0.417341 0.435066 0.317928 H\n0.082659 0.564934 0.817928 H\n0.582659 0.935066 0.682072 H\n0.082659 0.935066 0.817928 H\n0.582659 0.564934 0.682072 H\n0.917341 0.435066 0.182072 H\n0.417341 0.064934 0.317928 H\n0.718826 0.198544 0.189678 H\n0.218826 0.301456 0.310322 H\n0.281174 0.698544 0.810322 H\n0.781174 0.801456 0.689678 H\n0.281174 0.801456 0.810322 H\n0.781174 0.698544 0.689678 H\n0.718826 0.301456 0.189678 H\n0.218826 0.198544 0.310322 H\n0.711526 0.035408 0.042484 N\n0.211526 0.464592 0.457516 N\n0.288474 0.535408 0.957516 N\n0.788474 0.964592 0.542484 N\n0.288474 0.964592 0.957516 N\n0.788474 0.535408 0.542484 N\n0.711526 0.464592 0.042484 N\n0.211526 0.035408 0.457516 N\n0.831370 0.001168 0.405144 N\n0.331370 0.498832 0.094856 N\n0.168630 0.501168 0.594856 N\n0.668630 0.998832 0.905144 N\n0.168630 0.998832 0.594856 N\n0.668630 0.501168 0.905144 N\n0.831370 0.498832 0.405144 N\n0.331370 0.001168 0.094856 N\n0.651520 0.032600 0.175816 O\n0.151520 0.467400 0.324184 O\n0.348480 0.532600 0.824184 O\n0.848480 0.967400 0.675816 O\n0.348480 0.967400 0.824184 O\n0.848480 0.532600 0.675816 O\n0.651520 0.467400 0.175816 O\n0.151520 0.032600 0.324184 O\n0.992822 0.161685 0.393823 O\n0.492822 0.338315 0.106177 O\n0.007178 0.661685 0.606177 O\n0.507178 0.838315 0.893823 O\n0.007178 0.838315 0.606177 O\n0.507178 0.661685 0.893823 O\n0.992822 0.338315 0.393823 O\n0.492822 0.161685 0.106177 O\n0.553868 0.153756 0.957818 O\n0.053868 0.346244 0.542182 O\n0.446132 0.653756 0.042182 O\n0.946132 0.846244 0.457818 O\n0.446132 0.846244 0.042182 O\n0.946132 0.653756 0.457818 O\n0.553868 0.346244 0.957818 O\n0.053868 0.153756 0.542182 O\n0.553733 0.609865 0.446612 O\n0.053733 0.890135 0.053388 O\n0.446267 0.109865 0.553388 O\n0.946267 0.390135 0.946612 O\n0.446267 0.390135 0.553388 O\n0.946267 0.109865 0.946612 O\n0.553733 0.890135 0.446612 O\n0.053733 0.609865 0.053388 O\n0.547494 0.652161 0.191986 O\n0.047494 0.847839 0.308014 O\n0.452506 0.152161 0.808014 O\n0.952506 0.347839 0.691986 O\n0.452506 0.347839 0.808014 O\n0.952506 0.152161 0.691986 O\n0.547494 0.847839 0.191986 O\n0.047494 0.652161 0.308014 O\n0.954560 0.250000 0.844252 O\n0.454560 0.250000 0.655748 O\n0.045440 0.750000 0.155748 O\n0.545440 0.750000 0.344252 O\n0.632706 0.250000 0.469562 O\n0.132706 0.250000 0.030438 O\n0.367294 0.750000 0.530438 O\n0.867294 0.750000 0.969562 O\n0.563465 0.083935 0.310976 O\n0.063465 0.416065 0.189024 O\n0.436535 0.583935 0.689024 O\n0.936535 0.916065 0.810976 O\n0.436535 0.916065 0.689024 O\n0.936535 0.583935 0.810976 O\n0.563465 0.416065 0.310976 O\n0.063465 0.083935 0.189024 O\n0.788874 0.250000 0.211950 O\n0.288874 0.250000 0.288050 O\n0.211126 0.750000 0.788050 O\n0.711126 0.750000 0.711950 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Na",
"Cu",
"P",
"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-Na-O-P",
"density": 2.0111981331257995,
"density_atomic": 0.09732173048511722,
"volume": 1808.4347567875864,
"volume_molar": 6.187868557188188,
"formula_full": "Na8 Cu4 P16 H72 N16 O60",
"formula_reduced": "Na2CuP4H18N4O15",
"formula_anonymous": "AB2C4D4E15F18",
"energy": -1045.16549588,
"energy_per_atom": -5.9384403175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -998.16949588,
"band_gap": 1.1201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0546972,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.890000Z",
"spacegroup": 62
},
{
"id": "mp-601774",
"created_at": "2022-09-04T14:42:11.011777Z",
"structure_string": "H112 C32 N8 F24\n1.0\n8.614982 0.000000 0.000000\n0.000000 11.417196 0.000000\n0.000000 0.000000 15.092962\nH C N F\n112 32 8 24\ndirect\n0.266140 0.618835 0.039544 H\n0.672798 0.474118 0.139396 H\n0.041946 0.860664 0.428779 H\n0.531132 0.856042 0.190143 H\n0.958054 0.360664 0.071221 H\n0.458054 0.139336 0.928779 H\n0.360031 0.220596 0.618652 H\n0.875390 0.261858 0.629927 H\n0.763824 0.617747 0.937999 H\n0.375390 0.261858 0.870073 H\n0.031132 0.856042 0.309857 H\n0.875390 0.238142 0.129927 H\n0.612726 0.224094 0.516330 H\n0.672798 0.025882 0.639396 H\n0.257185 0.619588 0.681752 H\n0.139969 0.720596 0.618652 H\n0.366486 0.718439 0.262699 H\n0.046169 0.401862 0.704008 H\n0.098881 0.422529 0.902871 H\n0.242815 0.119588 0.681752 H\n0.360031 0.279404 0.118652 H\n0.025133 0.105931 0.044003 H\n0.252828 0.379969 0.698547 H\n0.453831 0.598138 0.204008 H\n0.766140 0.881165 0.960456 H\n0.098881 0.077471 0.402871 H\n0.247172 0.620031 0.198547 H\n0.887274 0.775906 0.016330 H\n0.531132 0.643958 0.690143 H\n0.974867 0.605931 0.455997 H\n0.112726 0.275906 0.483670 H\n0.474867 0.894069 0.544003 H\n0.974867 0.894069 0.955997 H\n0.124610 0.738142 0.370073 H\n0.766140 0.618835 0.460456 H\n0.247172 0.879969 0.698547 H\n0.598881 0.422529 0.597129 H\n0.633514 0.281561 0.737301 H\n0.901119 0.577471 0.097129 H\n0.827202 0.974118 0.139396 H\n0.639969 0.779404 0.381348 H\n0.233860 0.118835 0.039544 H\n0.133514 0.281561 0.762699 H\n0.639969 0.720596 0.881348 H\n0.860031 0.220596 0.881348 H\n0.736176 0.382253 0.437999 H\n0.139969 0.779404 0.118652 H\n0.266140 0.881165 0.539544 H\n0.046169 0.098138 0.204008 H\n0.953831 0.901862 0.795992 H\n0.172798 0.025882 0.860604 H\n0.468868 0.143958 0.809857 H\n0.242815 0.380412 0.181752 H\n0.401119 0.922529 0.902871 H\n0.387274 0.724094 0.983670 H\n0.742815 0.119588 0.818248 H\n0.546169 0.098138 0.295992 H\n0.546169 0.401862 0.795992 H\n0.453831 0.901862 0.704008 H\n0.752828 0.379969 0.801453 H\n0.263824 0.617747 0.562001 H\n0.525133 0.394069 0.955997 H\n0.763824 0.882253 0.437999 H\n0.387274 0.775906 0.483670 H\n0.733860 0.118835 0.460456 H\n0.252828 0.120031 0.198547 H\n0.958054 0.139336 0.571221 H\n0.968868 0.143958 0.690143 H\n0.133514 0.218439 0.262699 H\n0.366486 0.781561 0.762699 H\n0.612726 0.275906 0.016330 H\n0.257185 0.880412 0.181752 H\n0.747172 0.620031 0.301453 H\n0.031132 0.643958 0.809857 H\n0.757185 0.880412 0.318248 H\n0.953831 0.598138 0.295992 H\n0.401119 0.577471 0.402871 H\n0.757185 0.619588 0.818248 H\n0.327202 0.525882 0.860604 H\n0.327202 0.974118 0.360604 H\n0.236176 0.382253 0.062001 H\n0.458054 0.360664 0.428779 H\n0.541946 0.860664 0.071221 H\n0.598881 0.077471 0.097129 H\n0.474867 0.605931 0.044003 H\n0.112726 0.224094 0.983670 H\n0.541946 0.639336 0.571221 H\n0.866486 0.781561 0.737301 H\n0.736176 0.117747 0.937999 H\n0.624610 0.761858 0.629927 H\n0.733860 0.381165 0.960456 H\n0.633514 0.218439 0.237301 H\n0.866486 0.718439 0.237301 H\n0.525133 0.105931 0.455997 H\n0.887274 0.724094 0.516330 H\n0.124610 0.761858 0.870073 H\n0.752828 0.120031 0.301453 H\n0.025133 0.394069 0.544003 H\n0.041946 0.639336 0.928779 H\n0.375390 0.238142 0.370073 H\n0.742815 0.380412 0.318248 H\n0.233860 0.381165 0.539544 H\n0.236176 0.117747 0.562001 H\n0.624610 0.738142 0.129927 H\n0.827202 0.525882 0.639396 H\n0.747172 0.879969 0.801453 H\n0.468868 0.356042 0.309857 H\n0.263824 0.882253 0.062001 H\n0.860031 0.279404 0.381348 H\n0.968868 0.356042 0.190143 H\n0.901119 0.922529 0.597129 H\n0.172798 0.474118 0.360604 H\n0.123766 0.333421 0.541324 C\n0.376234 0.666579 0.041324 C\n0.876234 0.833421 0.958676 C\n0.639528 0.336808 0.796593 C\n0.360472 0.663192 0.203407 C\n0.749565 0.827582 0.378765 C\n0.123766 0.166579 0.041324 C\n0.468202 0.303544 0.370739 C\n0.249565 0.827582 0.121235 C\n0.531798 0.696456 0.629261 C\n0.623766 0.166579 0.458676 C\n0.968202 0.303544 0.129261 C\n0.750435 0.327582 0.378765 C\n0.860472 0.663192 0.296593 C\n0.031798 0.696456 0.870739 C\n0.876234 0.666579 0.458676 C\n0.531798 0.803544 0.129261 C\n0.139528 0.336808 0.703407 C\n0.860472 0.836808 0.796593 C\n0.749565 0.672418 0.878765 C\n0.139528 0.163192 0.203407 C\n0.376234 0.833421 0.541324 C\n0.750435 0.172418 0.878765 C\n0.360472 0.836808 0.703407 C\n0.250435 0.327582 0.121235 C\n0.249565 0.672418 0.621235 C\n0.623766 0.333421 0.958676 C\n0.031798 0.803544 0.370739 C\n0.468202 0.196456 0.870739 C\n0.250435 0.172418 0.621235 C\n0.968202 0.196456 0.629261 C\n0.639528 0.163192 0.296593 C\n0.120373 0.240256 0.123646 N\n0.879627 0.759744 0.876354 N\n0.879627 0.740256 0.376354 N\n0.379627 0.740256 0.123646 N\n0.620373 0.259744 0.876354 N\n0.620373 0.240256 0.376354 N\n0.120373 0.259744 0.623646 N\n0.379627 0.759744 0.623646 N\n0.389269 0.587915 0.825978 F\n0.517609 0.596417 0.402472 F\n0.017609 0.903583 0.597528 F\n0.110731 0.087915 0.825978 F\n0.251507 0.056546 0.405115 F\n0.248493 0.943454 0.905115 F\n0.389269 0.912085 0.325978 F\n0.517609 0.903583 0.902472 F\n0.982391 0.403583 0.902472 F\n0.248493 0.556546 0.405115 F\n0.482391 0.096417 0.097528 F\n0.748493 0.556546 0.094885 F\n0.482391 0.403583 0.597528 F\n0.889269 0.587915 0.674022 F\n0.017609 0.596417 0.097528 F\n0.110731 0.412085 0.325978 F\n0.748493 0.943454 0.594885 F\n0.751507 0.443454 0.594885 F\n0.251507 0.443454 0.905115 F\n0.982391 0.096417 0.402472 F\n0.751507 0.056546 0.094885 F\n0.610731 0.087915 0.674022 F\n0.610731 0.412085 0.174022 F\n0.889269 0.912085 0.174022 F\n",
"nsites": 176,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N",
"density": 1.1915467596844733,
"density_atomic": 0.11855622386418184,
"volume": 1484.5277140542687,
"volume_molar": 5.079565259179453,
"formula_full": "H112 C32 N8 F24",
"formula_reduced": "H14C4NF3",
"formula_anonymous": "AB3C4D14",
"energy": -902.23616455,
"energy_per_atom": -5.126341844034091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -888.2601645499999,
"band_gap": 7.0349,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.464000Z",
"spacegroup": 61
},
{
"id": "mp-1215033",
"created_at": "2022-09-04T14:39:15.787141Z",
"structure_string": "B4 C96 Br4 N24 F48\n1.0\n0.000000 -10.993495 0.000000\n-11.180704 0.000000 1.023381\n0.000021 0.000000 -19.177555\nB C Br N F\n4 96 4 24 48\ndirect\n0.776279 0.490801 0.762919 B\n0.223721 0.509199 0.237081 B\n0.276279 0.509199 0.737081 B\n0.723721 0.490801 0.262919 B\n0.435439 0.852994 0.449890 C\n0.564561 0.147006 0.550110 C\n0.935439 0.147006 0.050110 C\n0.064561 0.852994 0.949890 C\n0.930216 0.729743 0.874569 C\n0.069784 0.270257 0.125431 C\n0.430216 0.270257 0.625431 C\n0.569784 0.729743 0.374569 C\n0.471620 0.773968 0.731341 C\n0.528380 0.226032 0.268659 C\n0.971620 0.226032 0.768659 C\n0.028380 0.773968 0.231341 C\n0.838246 0.800009 0.522270 C\n0.161754 0.199991 0.477730 C\n0.338246 0.199991 0.977730 C\n0.661754 0.800009 0.022270 C\n0.822643 0.585336 0.585678 C\n0.177357 0.414664 0.414322 C\n0.322643 0.414664 0.914322 C\n0.677357 0.585336 0.085678 C\n0.436552 0.638029 0.456728 C\n0.563448 0.361971 0.543272 C\n0.936552 0.361971 0.043272 C\n0.063448 0.638029 0.956728 C\n0.921886 0.337946 0.800957 C\n0.078114 0.662054 0.199043 C\n0.421886 0.662054 0.699043 C\n0.578114 0.337946 0.300957 C\n0.853442 0.688859 0.815384 C\n0.146558 0.311141 0.184616 C\n0.353442 0.311141 0.684616 C\n0.646558 0.688859 0.315384 C\n0.648881 0.689252 0.982610 C\n0.351119 0.310748 0.017390 C\n0.148881 0.310748 0.517390 C\n0.851119 0.689252 0.482610 C\n0.811987 0.492888 0.633825 C\n0.188013 0.507112 0.366175 C\n0.311987 0.507112 0.866175 C\n0.688013 0.492888 0.133825 C\n0.974947 0.842408 0.897905 C\n0.025053 0.157592 0.102095 C\n0.474947 0.157592 0.602095 C\n0.525053 0.842408 0.397905 C\n0.543822 0.862223 0.705760 C\n0.456178 0.137777 0.294240 C\n0.043822 0.137777 0.794240 C\n0.956178 0.862223 0.205760 C\n0.391974 0.751093 0.479617 C\n0.608026 0.248907 0.520383 C\n0.891974 0.248907 0.020383 C\n0.108026 0.751093 0.979617 C\n0.437680 0.782912 0.804058 C\n0.562320 0.217088 0.195942 C\n0.937680 0.217088 0.695942 C\n0.062320 0.782912 0.304058 C\n0.478481 0.878780 0.849026 C\n0.521519 0.121220 0.150974 C\n0.978481 0.121220 0.650974 C\n0.021519 0.878780 0.349026 C\n0.800218 0.674590 0.699240 C\n0.199782 0.325410 0.300760 C\n0.300218 0.325410 0.800760 C\n0.699782 0.674590 0.199240 C\n0.973941 0.625182 0.904686 C\n0.026059 0.374818 0.095314 C\n0.473941 0.374818 0.595314 C\n0.526059 0.625182 0.404685 C\n0.583192 0.958786 0.751305 C\n0.416808 0.041214 0.248695 C\n0.083192 0.041214 0.748695 C\n0.916808 0.958786 0.251305 C\n0.823735 0.804712 0.594616 C\n0.176265 0.195288 0.405384 C\n0.323735 0.195288 0.905384 C\n0.676265 0.804712 0.094616 C\n0.845581 0.582137 0.513924 C\n0.154419 0.417863 0.486076 C\n0.345581 0.417863 0.986076 C\n0.654419 0.582137 0.013924 C\n0.813478 0.698715 0.626497 C\n0.186522 0.301285 0.373503 C\n0.313478 0.301285 0.873503 C\n0.686522 0.698715 0.126497 C\n0.551194 0.966538 0.822631 C\n0.448806 0.033462 0.177369 C\n0.051194 0.033462 0.677369 C\n0.948806 0.966538 0.322631 C\n0.920346 0.521550 0.864659 C\n0.079654 0.478450 0.135341 C\n0.420346 0.478450 0.635341 C\n0.579654 0.521550 0.364659 C\n0.366848 0.676514 0.815208 C\n0.633152 0.323486 0.184792 C\n0.866848 0.323486 0.684792 C\n0.133152 0.676514 0.315208 C\n0.599860 0.449832 0.788702 Br\n0.400140 0.550168 0.211298 Br\n0.099860 0.550168 0.711298 Br\n0.900140 0.449832 0.288702 Br\n0.841038 0.567604 0.818472 N\n0.158962 0.432396 0.181528 N\n0.341038 0.432396 0.681528 N\n0.658962 0.567604 0.318472 N\n0.842572 0.376612 0.626408 N\n0.157428 0.623388 0.373592 N\n0.342572 0.623388 0.873592 N\n0.657428 0.376612 0.126408 N\n0.953495 0.405947 0.859399 N\n0.046505 0.594053 0.140601 N\n0.453495 0.594053 0.640601 N\n0.546505 0.405947 0.359399 N\n0.785983 0.552892 0.697874 N\n0.214017 0.447108 0.302126 N\n0.285983 0.447108 0.802126 N\n0.714017 0.552892 0.197874 N\n0.849640 0.380423 0.750448 N\n0.150360 0.619577 0.249552 N\n0.349640 0.619577 0.749552 N\n0.650360 0.380423 0.250448 N\n0.824815 0.743874 0.758342 N\n0.175185 0.256126 0.241658 N\n0.324815 0.256126 0.741658 N\n0.675185 0.743874 0.258342 N\n0.573358 0.856318 0.637292 F\n0.426642 0.143682 0.362708 F\n0.073358 0.143682 0.862708 F\n0.926642 0.856318 0.137292 F\n0.088845 0.937953 0.635367 F\n0.911155 0.062047 0.364633 F\n0.588845 0.062047 0.864633 F\n0.411155 0.937953 0.135367 F\n0.806339 0.235616 0.970225 F\n0.193661 0.764384 0.029775 F\n0.306339 0.764384 0.529775 F\n0.693661 0.235616 0.470225 F\n0.611052 0.457789 0.515726 F\n0.388948 0.542211 0.484274 F\n0.111052 0.542211 0.984274 F\n0.888948 0.457789 0.015726 F\n0.639749 0.478270 0.973907 F\n0.360251 0.521730 0.026093 F\n0.139749 0.521730 0.526093 F\n0.860251 0.478270 0.473907 F\n0.445601 0.889982 0.916930 F\n0.554399 0.110018 0.083070 F\n0.945601 0.110018 0.583070 F\n0.054399 0.889982 0.416930 F\n0.149966 0.952692 0.772383 F\n0.850034 0.047308 0.227617 F\n0.649966 0.047308 0.727617 F\n0.350034 0.952692 0.272383 F\n0.388115 0.960175 0.472194 F\n0.611885 0.039825 0.527806 F\n0.888115 0.039825 0.027806 F\n0.111885 0.960175 0.972194 F\n0.632766 0.688282 0.912861 F\n0.367234 0.311718 0.087139 F\n0.132766 0.311718 0.587139 F\n0.867234 0.688282 0.412861 F\n0.661707 0.900815 0.989502 F\n0.338293 0.099185 0.010498 F\n0.161707 0.099185 0.510498 F\n0.838293 0.900815 0.489502 F\n0.815942 0.911780 0.632141 F\n0.184058 0.088220 0.367859 F\n0.315942 0.088220 0.867859 F\n0.684058 0.911780 0.132141 F\n0.932872 0.940954 0.870656 F\n0.067128 0.059046 0.129344 F\n0.432872 0.059046 0.629344 F\n0.567128 0.940954 0.370656 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"B",
"C",
"Br",
"N",
"F"
],
"chemical_system": "B-Br-C-F-N",
"density": 1.9470831946903953,
"density_atomic": 0.07466456532987986,
"volume": 2357.209195853537,
"volume_molar": 8.065594078520686,
"formula_full": "B4 C96 Br4 N24 F48",
"formula_reduced": "BC24Br(NF2)6",
"formula_anonymous": "ABC6D12E24",
"energy": -1319.31255465,
"energy_per_atom": -7.496094060511364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1286.33655465,
"band_gap": 1.4867,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0114188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 14
},
{
"id": "mp-1200227",
"created_at": "2022-09-04T14:42:19.984542Z",
"structure_string": "Li4 Si16 H108 C36 O12\n1.0\n16.537349 0.000000 0.000000\n0.000000 9.955833 0.000000\n0.000000 3.212061 12.711910\nLi Si H C O\n4 16 108 36 12\ndirect\n0.249079 0.293560 0.923847 Li\n0.749079 0.706440 0.576153 Li\n0.750921 0.706440 0.076153 Li\n0.250921 0.293560 0.423847 Li\n0.128373 0.235741 0.110699 Si\n0.628373 0.764259 0.389301 Si\n0.871627 0.764259 0.889301 Si\n0.371627 0.235741 0.610699 Si\n0.283248 0.495944 0.064833 Si\n0.783248 0.504056 0.435167 Si\n0.716752 0.504056 0.935167 Si\n0.216752 0.495944 0.564833 Si\n0.335380 0.139321 0.129899 Si\n0.835380 0.860679 0.370101 Si\n0.664620 0.860679 0.870101 Si\n0.164620 0.139321 0.629899 Si\n0.247991 0.290682 0.188596 Si\n0.747991 0.709318 0.311404 Si\n0.752009 0.709318 0.811404 Si\n0.252009 0.290682 0.688596 Si\n0.044016 0.437893 0.131253 H\n0.544016 0.562107 0.368747 H\n0.955984 0.562107 0.868747 H\n0.455984 0.437893 0.631253 H\n0.029115 0.288974 0.236466 H\n0.529115 0.711026 0.263534 H\n0.970885 0.711026 0.763534 H\n0.470885 0.288974 0.736466 H\n0.980994 0.299108 0.114231 H\n0.480994 0.700892 0.385769 H\n0.019006 0.700892 0.885769 H\n0.519006 0.299108 0.614231 H\n0.040310 0.031136 0.112451 H\n0.540310 0.968864 0.387549 H\n0.959690 0.968864 0.887549 H\n0.459690 0.031136 0.612451 H\n0.102037 0.999560 0.226588 H\n0.602037 0.000440 0.273412 H\n0.897963 0.000440 0.773412 H\n0.397963 0.999560 0.726588 H\n0.144685 0.988375 0.104028 H\n0.644685 0.011625 0.395972 H\n0.855315 0.011625 0.895972 H\n0.355315 0.988375 0.604028 H\n0.223346 0.724808 0.974499 H\n0.723346 0.275192 0.525501 H\n0.776654 0.275192 0.025501 H\n0.276654 0.724808 0.474499 H\n0.192416 0.674962 0.108016 H\n0.692416 0.325038 0.391984 H\n0.807584 0.325038 0.891984 H\n0.307584 0.674962 0.608016 H\n0.146331 0.596918 0.013531 H\n0.646331 0.403082 0.486469 H\n0.853669 0.403082 0.986469 H\n0.353669 0.596918 0.513531 H\n0.428252 0.507662 0.120856 H\n0.928252 0.492338 0.379144 H\n0.571748 0.492338 0.879144 H\n0.071748 0.507662 0.620856 H\n0.363024 0.608399 0.180277 H\n0.863024 0.391601 0.319723 H\n0.636976 0.391601 0.819723 H\n0.136976 0.608399 0.680277 H\n0.394155 0.673667 0.047890 H\n0.894155 0.326333 0.452110 H\n0.605845 0.326333 0.952110 H\n0.105845 0.673667 0.547890 H\n0.482257 0.110156 0.096042 H\n0.982257 0.889844 0.403958 H\n0.517743 0.889844 0.903958 H\n0.017743 0.110156 0.596042 H\n0.468927 0.208782 0.190665 H\n0.968927 0.791218 0.309335 H\n0.531073 0.791218 0.809335 H\n0.031073 0.208782 0.690665 H\n0.453094 0.288132 0.054537 H\n0.953094 0.711868 0.445463 H\n0.546906 0.711868 0.945463 H\n0.046906 0.288132 0.554537 H\n0.275121 0.909613 0.222910 H\n0.775121 0.090387 0.277090 H\n0.724879 0.090387 0.777090 H\n0.224879 0.909613 0.722910 H\n0.351429 0.964834 0.299254 H\n0.851429 0.035166 0.200746 H\n0.648571 0.035166 0.700746 H\n0.148571 0.964834 0.799254 H\n0.379748 0.890466 0.195027 H\n0.879748 0.109534 0.304973 H\n0.620252 0.109534 0.804973 H\n0.120252 0.890466 0.695027 H\n0.009921 0.282181 0.946539 H\n0.509921 0.717819 0.553461 H\n0.990079 0.717819 0.053461 H\n0.490079 0.282181 0.446539 H\n0.069985 0.168825 0.891314 H\n0.569985 0.831175 0.608686 H\n0.930015 0.831175 0.108686 H\n0.430015 0.168825 0.391314 H\n0.072731 0.352158 0.835385 H\n0.572731 0.647842 0.664615 H\n0.927269 0.647842 0.164615 H\n0.427269 0.352158 0.335385 H\n0.298374 0.654813 0.832492 H\n0.798374 0.345187 0.667508 H\n0.701626 0.345187 0.167508 H\n0.201626 0.654813 0.332492 H\n0.351439 0.518161 0.794414 H\n0.851439 0.481839 0.705586 H\n0.648561 0.481839 0.205586 H\n0.148561 0.518161 0.294414 H\n0.396935 0.605006 0.884431 H\n0.896935 0.394994 0.615569 H\n0.603065 0.394994 0.115569 H\n0.103065 0.605006 0.384431 H\n0.400935 0.073228 0.915928 H\n0.900935 0.926772 0.584072 H\n0.599065 0.926772 0.084072 H\n0.099065 0.073228 0.415928 H\n0.303249 0.004739 0.898561 H\n0.803249 0.995261 0.601439 H\n0.696751 0.995261 0.101439 H\n0.196751 0.004739 0.398561 H\n0.360881 0.931401 0.014115 H\n0.860881 0.068599 0.485885 H\n0.639119 0.068599 0.985885 H\n0.139119 0.931401 0.514115 H\n0.068294 0.271238 0.909536 C\n0.568294 0.728762 0.590464 C\n0.931706 0.728762 0.090464 C\n0.431706 0.271238 0.409536 C\n0.339568 0.566055 0.860093 C\n0.839568 0.433945 0.639907 C\n0.660432 0.433945 0.139907 C\n0.160432 0.566055 0.360093 C\n0.345260 0.028491 0.956835 C\n0.845260 0.971509 0.543165 C\n0.654740 0.971509 0.043165 C\n0.154740 0.028491 0.456835 C\n0.037086 0.324627 0.150703 C\n0.537086 0.675373 0.349297 C\n0.962914 0.675373 0.849297 C\n0.462914 0.324627 0.650703 C\n0.101531 0.045568 0.141328 C\n0.601531 0.954432 0.358672 C\n0.898469 0.954432 0.858672 C\n0.398469 0.045568 0.641328 C\n0.203525 0.636020 0.037667 C\n0.703525 0.363980 0.462333 C\n0.796475 0.363980 0.962333 C\n0.296475 0.636020 0.537667 C\n0.376348 0.578739 0.106483 C\n0.876348 0.421261 0.393517 C\n0.623652 0.421261 0.893517 C\n0.123652 0.578739 0.606483 C\n0.445318 0.192095 0.116359 C\n0.945318 0.807905 0.383641 C\n0.554682 0.807905 0.883641 C\n0.054682 0.192095 0.616359 C\n0.335002 0.958571 0.219174 C\n0.835002 0.041429 0.280826 C\n0.664998 0.041429 0.780826 C\n0.164998 0.958571 0.719174 C\n0.135165 0.287542 0.975276 O\n0.635165 0.712458 0.524724 O\n0.864835 0.712458 0.024724 O\n0.364835 0.287542 0.475276 O\n0.304375 0.462667 0.944285 O\n0.804375 0.537333 0.555715 O\n0.695625 0.537333 0.055715 O\n0.195625 0.462667 0.444285 O\n0.306375 0.124587 0.006534 O\n0.806375 0.875413 0.493466 O\n0.693625 0.875413 0.993466 O\n0.193625 0.124587 0.506534 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Si",
"density": 0.9603113329848705,
"density_atomic": 0.08409271292967031,
"volume": 2092.9280774565445,
"volume_molar": 7.161311069886076,
"formula_full": "Li4 Si16 H108 C36 O12",
"formula_reduced": "LiSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -924.04686113,
"energy_per_atom": -5.2502662564204545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -915.80286113,
"band_gap": 3.276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.077000Z",
"spacegroup": 14
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-727288",
"created_at": "2022-09-04T14:39:16.031017Z",
"structure_string": "V4 H80 C8 S8 N24 O52\n1.0\n7.397761 0.000000 0.000000\n-0.016352 12.484218 0.000000\n-1.438306 -5.598909 18.616850\nV H C S N O\n4 80 8 8 24 52\ndirect\n0.442891 0.605126 0.791985 V\n0.557109 0.394874 0.208015 V\n0.975465 0.103414 0.790395 V\n0.024535 0.896586 0.209605 V\n0.391512 0.389027 0.779579 H\n0.608488 0.610973 0.220421 H\n0.195790 0.426542 0.749111 H\n0.804210 0.573458 0.250889 H\n0.497856 0.797695 0.755810 H\n0.502144 0.202305 0.244190 H\n0.696310 0.753830 0.781702 H\n0.303690 0.246170 0.218298 H\n0.790621 0.549227 0.792466 H\n0.209379 0.450773 0.207534 H\n0.700951 0.485846 0.712548 H\n0.299049 0.514154 0.287452 H\n0.296752 0.512048 0.650126 H\n0.703248 0.487952 0.349874 H\n0.389956 0.627724 0.650136 H\n0.610044 0.372276 0.349864 H\n0.977235 0.126007 0.648911 H\n0.022765 0.873993 0.351089 H\n0.070584 0.010566 0.648863 H\n0.929416 0.989434 0.351137 H\n0.206028 0.924819 0.748190 H\n0.793972 0.075181 0.251810 H\n0.021576 0.887441 0.778675 H\n0.978424 0.112559 0.221325 H\n0.686601 0.984015 0.711924 H\n0.313399 0.015985 0.288076 H\n0.625960 0.049348 0.791510 H\n0.374040 0.950652 0.208490 H\n0.718439 0.252083 0.780321 H\n0.281561 0.747917 0.219679 H\n0.907411 0.296761 0.755472 H\n0.092589 0.703239 0.244528 H\n0.742602 0.539628 0.585270 H\n0.257398 0.460372 0.414730 H\n0.617719 0.655846 0.577522 H\n0.382281 0.344154 0.422478 H\n0.771439 0.821877 0.583267 H\n0.228561 0.178123 0.416733 H\n0.003997 0.818463 0.570808 H\n0.996003 0.181537 0.429192 H\n0.167863 0.660721 0.569691 H\n0.832137 0.339279 0.430309 H\n0.052779 0.536946 0.569116 H\n0.947221 0.463054 0.430884 H\n0.346676 0.444037 0.043648 H\n0.653324 0.555963 0.956352 H\n0.367093 0.577742 0.101904 H\n0.632907 0.422258 0.898096 H\n0.214394 0.419365 0.924775 H\n0.785606 0.580635 0.075225 H\n0.103776 0.533155 0.903978 H\n0.896224 0.466845 0.096022 H\n0.214944 0.726959 0.073628 H\n0.785056 0.273041 0.926372 H\n0.155960 0.712751 0.983180 H\n0.844040 0.287249 0.016820 H\n0.720136 0.155825 0.578222 H\n0.279864 0.844175 0.421778 H\n0.597061 0.036710 0.581325 H\n0.402939 0.963290 0.418675 H\n0.282803 0.036947 0.568765 H\n0.717197 0.963053 0.431235 H\n0.167019 0.159061 0.566136 H\n0.832981 0.840939 0.433864 H\n0.333242 0.318248 0.573616 H\n0.666758 0.681752 0.426384 H\n0.572070 0.319540 0.580593 H\n0.427930 0.680460 0.419407 H\n0.813135 0.061866 0.956690 H\n0.186865 0.938134 0.043310 H\n0.825703 0.928045 0.898785 H\n0.174297 0.071955 0.101215 H\n0.746005 0.081670 0.077096 H\n0.253995 0.918330 0.922904 H\n0.638825 0.967829 0.096124 H\n0.361175 0.032171 0.903876 H\n0.670067 0.788682 0.017517 H\n0.329933 0.211318 0.982483 H\n0.685423 0.775681 0.926347 H\n0.314577 0.224319 0.073653 H\n0.889927 0.669076 0.569625 C\n0.110073 0.330924 0.430375 C\n0.226512 0.567182 0.005790 C\n0.773488 0.432818 0.994210 C\n0.445172 0.168366 0.568410 C\n0.554828 0.831634 0.431590 C\n0.724315 0.935236 0.994849 C\n0.275685 0.064764 0.005151 C\n0.395738 0.856340 0.634377 S\n0.604262 0.143660 0.365623 S\n0.964269 0.357104 0.635221 S\n0.035731 0.642896 0.364779 S\n0.055995 0.714378 0.839054 S\n0.944005 0.285622 0.160946 S\n0.381015 0.214555 0.838597 S\n0.618985 0.785445 0.161403 S\n0.736483 0.613112 0.571694 N\n0.263517 0.386888 0.428306 N\n0.884400 0.775998 0.568546 N\n0.115600 0.224002 0.431454 N\n0.048184 0.616517 0.564815 N\n0.951816 0.383483 0.435185 N\n0.307196 0.524300 0.055917 N\n0.692804 0.475700 0.944083 N\n0.174739 0.500615 0.940391 N\n0.825261 0.499385 0.059609 N\n0.193905 0.676255 0.022660 N\n0.806095 0.323745 0.977340 N\n0.598872 0.113006 0.571924 N\n0.401128 0.886994 0.428076 N\n0.284608 0.114835 0.561577 N\n0.715392 0.885165 0.438423 N\n0.451155 0.275254 0.568087 N\n0.548845 0.724746 0.431913 N\n0.782990 0.978749 0.945014 N\n0.217010 0.021251 0.054986 N\n0.696352 0.000485 0.060382 N\n0.303648 0.999515 0.939618 N\n0.689078 0.825214 0.977840 N\n0.310922 0.174786 0.022160 N\n0.493007 0.630551 0.878036 O\n0.506993 0.369449 0.121964 O\n0.323073 0.452403 0.769712 O\n0.676927 0.547597 0.230288 O\n0.562021 0.746137 0.780135 O\n0.437979 0.253863 0.219865 O\n0.675068 0.516766 0.763391 O\n0.324932 0.483234 0.236609 O\n0.402900 0.562824 0.669476 O\n0.597100 0.437176 0.330524 O\n0.957270 0.128855 0.876251 O\n0.042730 0.871146 0.123749 O\n0.971377 0.060799 0.667943 O\n0.028623 0.939201 0.332057 O\n0.086489 0.950583 0.768642 O\n0.913511 0.049417 0.231358 O\n0.730865 0.016712 0.762776 O\n0.269135 0.983288 0.237224 O\n0.851938 0.244253 0.779018 O\n0.148062 0.755747 0.220982 O\n0.396432 0.732832 0.599326 O\n0.603568 0.267168 0.400674 O\n0.569028 0.909153 0.623893 O\n0.430972 0.090847 0.376107 O\n0.382321 0.876644 0.713726 O\n0.617679 0.123356 0.286274 O\n0.237486 0.906244 0.603807 O\n0.762514 0.093756 0.396193 O\n0.788436 0.410506 0.623762 O\n0.211564 0.589494 0.376238 O\n0.114085 0.407204 0.606461 O\n0.885915 0.592796 0.393539 O\n0.005591 0.376298 0.714657 O\n0.994409 0.623702 0.285343 O\n0.948407 0.233767 0.599287 O\n0.051593 0.766233 0.400713 O\n0.134742 0.783054 0.909466 O\n0.865258 0.216946 0.090534 O\n0.963113 0.613203 0.846355 O\n0.036887 0.386797 0.153645 O\n0.925762 0.780600 0.805489 O\n0.074238 0.219400 0.194511 O\n0.203899 0.680910 0.787522 O\n0.796101 0.319090 0.212478 O\n0.328595 0.282310 0.909137 O\n0.671405 0.717690 0.090863 O\n0.478897 0.114165 0.845944 O\n0.521103 0.885835 0.154056 O\n0.497199 0.282227 0.805572 O\n0.502801 0.717773 0.194428 O\n0.214011 0.179517 0.786788 O\n0.785989 0.820483 0.213212 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.743376876878725,
"density_atomic": 0.10236342959402435,
"volume": 1719.3640414161575,
"volume_molar": 5.883097883574188,
"formula_full": "V4 H80 C8 S8 N24 O52",
"formula_reduced": "VH20C2S2N6O13",
"formula_anonymous": "AB2C2D6E13F20",
"energy": -1067.2179879,
"energy_per_atom": -6.063738567613637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.0299879,
"band_gap": 3.0467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.299000Z",
"spacegroup": 2
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
"structure_string": "Ag8 H64 C32 S24 O24 F24\n1.0\n21.952532 0.000000 0.000000\n0.000000 9.243234 0.000000\n0.000000 0.035036 11.193354\nAg H C S O F\n8 64 32 24 24 24\ndirect\n0.754912 0.757536 0.247902 Ag\n0.253693 0.738340 0.162320 Ag\n0.254912 0.242464 0.252098 Ag\n0.245088 0.242464 0.752098 Ag\n0.753693 0.261660 0.337680 Ag\n0.745088 0.757536 0.747902 Ag\n0.246307 0.738340 0.662320 Ag\n0.746307 0.261660 0.837680 Ag\n0.260236 0.959874 0.437645 H\n0.389970 0.072544 0.781215 H\n0.576389 0.663261 0.528547 H\n0.108578 0.884054 0.234995 H\n0.391643 0.402243 0.332552 H\n0.321152 0.530238 0.457518 H\n0.376224 0.022217 0.627848 H\n0.391422 0.884054 0.734995 H\n0.094507 0.702138 0.550688 H\n0.892957 0.427785 0.864555 H\n0.107043 0.572215 0.135445 H\n0.111463 0.889999 0.573398 H\n0.589544 0.785782 0.650280 H\n0.923611 0.663261 0.028547 H\n0.594507 0.297862 0.949312 H\n0.905493 0.297862 0.449312 H\n0.878068 0.486462 0.713082 H\n0.245053 0.462329 0.470358 H\n0.678848 0.469762 0.542482 H\n0.110030 0.072544 0.281215 H\n0.815863 0.974253 0.544465 H\n0.239764 0.959874 0.937645 H\n0.076389 0.336739 0.971453 H\n0.611463 0.110001 0.926602 H\n0.254947 0.462329 0.970358 H\n0.121932 0.513538 0.286918 H\n0.739764 0.040126 0.562355 H\n0.608578 0.115946 0.265005 H\n0.410456 0.214218 0.349720 H\n0.423611 0.336739 0.471453 H\n0.184137 0.025747 0.455535 H\n0.910456 0.785782 0.150280 H\n0.106279 0.381420 0.175485 H\n0.745053 0.537671 0.029642 H\n0.607043 0.427785 0.364555 H\n0.621932 0.486462 0.213082 H\n0.089544 0.214218 0.849720 H\n0.178848 0.530238 0.957518 H\n0.610030 0.927456 0.218785 H\n0.083056 0.829154 0.430726 H\n0.606279 0.618580 0.324515 H\n0.893721 0.618580 0.824515 H\n0.754947 0.537671 0.529642 H\n0.876224 0.977783 0.872152 H\n0.891422 0.115946 0.765005 H\n0.405493 0.702138 0.050688 H\n0.760236 0.040126 0.062355 H\n0.891643 0.597757 0.167448 H\n0.916944 0.170846 0.569274 H\n0.392957 0.572215 0.635445 H\n0.123776 0.022217 0.127848 H\n0.583056 0.170846 0.069274 H\n0.608357 0.597757 0.667448 H\n0.378068 0.513538 0.786918 H\n0.821152 0.469762 0.042482 H\n0.684137 0.974253 0.044465 H\n0.393721 0.381420 0.675485 H\n0.416944 0.829154 0.930726 H\n0.388537 0.889999 0.073398 H\n0.888537 0.110001 0.426602 H\n0.623776 0.977783 0.372152 H\n0.889970 0.927456 0.718785 H\n0.315863 0.025747 0.955535 H\n0.108357 0.402243 0.832552 H\n0.611162 0.198279 0.991669 C\n0.129451 0.990483 0.221752 C\n0.051834 0.277641 0.528653 C\n0.870549 0.009517 0.778248 C\n0.707478 0.553440 0.501545 C\n0.370549 0.990483 0.721752 C\n0.388838 0.801721 0.008331 C\n0.888838 0.198279 0.491669 C\n0.448166 0.277641 0.028653 C\n0.111162 0.801721 0.508331 C\n0.954885 0.219524 0.132177 C\n0.626971 0.512666 0.308066 C\n0.873029 0.512666 0.808066 C\n0.126971 0.487334 0.191934 C\n0.551834 0.722359 0.971347 C\n0.894028 0.688559 0.104449 C\n0.292522 0.446560 0.498455 C\n0.454885 0.780476 0.367823 C\n0.605972 0.688559 0.604449 C\n0.212427 0.943843 0.411767 C\n0.792522 0.553440 0.001545 C\n0.207478 0.446560 0.998455 C\n0.105972 0.311441 0.895551 C\n0.948166 0.722359 0.471347 C\n0.712427 0.056157 0.088233 C\n0.394028 0.311441 0.395551 C\n0.787573 0.056157 0.588233 C\n0.045115 0.780476 0.867823 C\n0.373029 0.487334 0.691934 C\n0.629451 0.009517 0.278248 C\n0.545115 0.219524 0.632177 C\n0.287573 0.943843 0.911767 C\n0.817840 0.729984 0.051688 S\n0.792143 0.523075 0.840056 S\n0.317840 0.270016 0.448312 S\n0.789354 0.021915 0.749216 S\n0.210646 0.978085 0.250784 S\n0.188483 0.765480 0.460517 S\n0.635985 0.696016 0.965939 S\n0.289354 0.978085 0.750784 S\n0.135985 0.303984 0.534061 S\n0.364015 0.303984 0.034061 S\n0.707857 0.523075 0.340056 S\n0.688483 0.234520 0.039483 S\n0.682160 0.729984 0.551688 S\n0.864015 0.696016 0.465939 S\n0.629251 0.192126 0.621367 S\n0.811517 0.234520 0.539483 S\n0.292143 0.476925 0.659944 S\n0.207857 0.476925 0.159944 S\n0.311517 0.765480 0.960517 S\n0.710646 0.021915 0.249216 S\n0.129251 0.807874 0.878633 S\n0.182160 0.270016 0.948312 S\n0.870749 0.192126 0.121367 S\n0.370749 0.807874 0.378633 S\n0.637711 0.041135 0.655091 O\n0.137711 0.958865 0.844909 O\n0.653642 0.297791 0.706856 O\n0.362289 0.958865 0.344909 O\n0.857801 0.227310 0.996682 O\n0.356244 0.451357 0.076578 O\n0.846033 0.721331 0.589921 O\n0.642199 0.227310 0.496682 O\n0.862289 0.041135 0.155091 O\n0.656335 0.809509 0.882555 O\n0.346358 0.702209 0.293144 O\n0.156335 0.190491 0.617445 O\n0.346033 0.278669 0.910079 O\n0.343665 0.190491 0.117445 O\n0.846358 0.297791 0.206856 O\n0.653967 0.721331 0.089921 O\n0.143756 0.451357 0.576578 O\n0.643756 0.548643 0.923422 O\n0.142199 0.772690 0.003318 O\n0.856244 0.548643 0.423422 O\n0.843665 0.809509 0.382555 O\n0.357801 0.772690 0.503318 O\n0.153642 0.702209 0.793144 O\n0.153967 0.278669 0.410079 O\n0.974477 0.698499 0.363137 F\n0.484813 0.868492 0.445221 F\n0.524107 0.190856 0.743687 F\n0.470115 0.641196 0.395528 F\n0.515187 0.131508 0.554779 F\n0.015187 0.868492 0.945221 F\n0.538030 0.859874 0.005026 F\n0.038030 0.140126 0.494974 F\n0.024107 0.809144 0.756313 F\n0.025523 0.301501 0.636863 F\n0.474477 0.301501 0.136863 F\n0.975893 0.190856 0.243687 F\n0.526458 0.630154 0.051661 F\n0.529885 0.358804 0.604472 F\n0.026458 0.369846 0.448339 F\n0.473542 0.369846 0.948339 F\n0.461970 0.140126 0.994974 F\n0.525523 0.698499 0.863137 F\n0.029885 0.641196 0.895528 F\n0.973542 0.630154 0.551661 F\n0.475893 0.809144 0.256313 F\n0.984813 0.131508 0.054779 F\n0.961970 0.859874 0.505026 F\n0.970115 0.358804 0.104472 F\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S",
"density": 2.135782194472062,
"density_atomic": 0.07748967908095677,
"volume": 2271.270214142006,
"volume_molar": 7.7715391667946045,
"formula_full": "Ag8 H64 C32 S24 O24 F24",
"formula_reduced": "AgH8C4S3(OF)3",
"formula_anonymous": "AB3C3D3E4F8",
"energy": -930.98631725,
"energy_per_atom": -5.289694984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.41031725,
"band_gap": 3.4096,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.361000Z",
"spacegroup": 14
},
{
"id": "mp-680235",
"created_at": "2022-09-04T14:43:59.125538Z",
"structure_string": "Cs4 Sb4 Te24 O24 F120\n1.0\n14.635612 0.000000 0.000000\n0.000000 14.635612 0.000000\n0.000000 0.000000 14.923937\nCs Sb Te O F\n4 4 24 24 120\ndirect\n0.750000 0.250000 0.228459 Cs\n0.750000 0.250000 0.728459 Cs\n0.250000 0.750000 0.271541 Cs\n0.250000 0.750000 0.771541 Cs\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.953366 0.551845 0.236291 Te\n0.046634 0.448155 0.763709 Te\n0.460268 0.746753 0.529172 Te\n0.246753 0.539732 0.029172 Te\n0.753247 0.460268 0.970828 Te\n0.459676 0.240618 0.054186 Te\n0.259382 0.459676 0.445814 Te\n0.759382 0.959676 0.554186 Te\n0.539732 0.253247 0.470828 Te\n0.051845 0.046634 0.736291 Te\n0.040324 0.259382 0.054186 Te\n0.240618 0.040324 0.445814 Te\n0.551845 0.546634 0.263709 Te\n0.959676 0.740618 0.945814 Te\n0.448155 0.453366 0.736291 Te\n0.740618 0.540324 0.554186 Te\n0.453366 0.051845 0.763709 Te\n0.253247 0.960268 0.029172 Te\n0.546634 0.948155 0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 0.518151 F\n0.244763 0.566055 0.374801 F\n0.750191 0.111570 0.076402 F\n0.352693 0.754025 0.598815 F\n0.629616 0.648033 0.263152 F\n0.153566 0.967034 0.736275 F\n0.032966 0.653566 0.236275 F\n0.749809 0.388430 0.076402 F\n0.112277 0.258715 0.157755 F\n0.444587 0.025445 0.244316 F\n0.887723 0.741285 0.842245 F\n0.644805 0.764613 0.018151 F\n0.754025 0.147307 0.901185 F\n0.252302 0.534364 0.548304 F\n0.950444 0.868156 0.947210 F\n0.032043 0.253796 0.366946 F\n0.129616 0.148033 0.736848 F\n0.846434 0.032966 0.263725 F\n0.955527 0.374267 0.472332 F\n0.952541 0.557448 0.361407 F\n0.258715 0.387723 0.342245 F\n0.374267 0.544473 0.027668 F\n0.044473 0.625733 0.527668 F\n0.933945 0.244763 0.125199 F\n0.442552 0.452541 0.861407 F\n0.355195 0.235387 0.981849 F\n0.065099 0.250035 0.542310 F\n0.051601 0.876526 0.253850 F\n0.623474 0.051601 0.246150 F\n0.549556 0.631844 0.947210 F\n0.944587 0.525445 0.755684 F\n0.744763 0.066055 0.625199 F\n0.534364 0.247698 0.951696 F\n0.055413 0.474555 0.244316 F\n0.888430 0.250191 0.576402 F\n0.755237 0.433945 0.625199 F\n0.625733 0.455527 0.972332 F\n0.433945 0.744763 0.874801 F\n0.066055 0.755237 0.874801 F\n0.611570 0.249809 0.576402 F\n0.747698 0.465636 0.451696 F\n0.264613 0.355195 0.518151 F\n0.467034 0.846434 0.236275 F\n0.851967 0.629616 0.236848 F\n0.965636 0.252302 0.951696 F\n0.376526 0.948399 0.753850 F\n0.876526 0.448399 0.246150 F\n0.249809 0.888430 0.923598 F\n0.450444 0.368156 0.052790 F\n0.249965 0.065099 0.957690 F\n0.746204 0.532043 0.866946 F\n0.565099 0.750035 0.457690 F\n0.254025 0.647307 0.098815 F\n0.532043 0.753796 0.633054 F\n0.974555 0.944587 0.744316 F\n0.368156 0.049556 0.447210 F\n0.741285 0.612277 0.657755 F\n0.474555 0.444587 0.255684 F\n0.967957 0.746204 0.633054 F\n0.247698 0.965636 0.548304 F\n0.874267 0.044473 0.972332 F\n0.351967 0.129616 0.763152 F\n0.147307 0.745975 0.598815 F\n0.544473 0.125733 0.472332 F\n0.125733 0.955527 0.027668 F\n0.934901 0.749965 0.457690 F\n0.551601 0.376526 0.746150 F\n0.653566 0.467034 0.263725 F\n0.532966 0.153566 0.763725 F\n0.241285 0.112277 0.342245 F\n0.557448 0.547459 0.138593 F\n0.111570 0.749809 0.423598 F\n0.455527 0.874267 0.527668 F\n0.025445 0.055413 0.255684 F\n0.131844 0.450444 0.447210 F\n0.752302 0.034364 0.451696 F\n0.648033 0.870384 0.236848 F\n0.246204 0.032043 0.133054 F\n0.647307 0.245975 0.401185 F\n0.745975 0.352693 0.901185 F\n0.547459 0.942552 0.361407 F\n0.764613 0.855195 0.481849 F\n0.467957 0.246204 0.366946 F\n0.465636 0.752302 0.048304 F\n0.852693 0.254025 0.401185 F\n0.255237 0.933945 0.374801 F\n0.448399 0.623474 0.253850 F\n0.123474 0.551601 0.753850 F\n0.855195 0.735387 0.018151 F\n0.758715 0.887723 0.657755 F\n0.948399 0.123474 0.746150 F\n0.631844 0.950444 0.552790 F\n0.346434 0.532966 0.736275 F\n0.868156 0.549556 0.552790 F\n0.387723 0.241285 0.157755 F\n0.049556 0.131844 0.052790 F\n0.753796 0.967957 0.866946 F\n0.250035 0.434901 0.957690 F\n0.749965 0.565099 0.042310 F\n0.434901 0.249965 0.542310 F\n0.253796 0.467957 0.133054 F\n0.525445 0.555413 0.744316 F\n0.555413 0.974555 0.755684 F\n0.370384 0.351967 0.736848 F\n0.057448 0.047459 0.861407 F\n0.388430 0.750191 0.423598 F\n0.870384 0.851967 0.263152 F\n0.144805 0.264613 0.981849 F\n0.612277 0.758715 0.842245 F\n0.967034 0.346434 0.763725 F\n0.566055 0.255237 0.125199 F\n0.942552 0.952541 0.138593 F\n0.735387 0.644805 0.481849 F\n0.047459 0.442552 0.638593 F\n0.250191 0.611570 0.923598 F\n0.034364 0.747698 0.048304 F\n0.245975 0.852693 0.098815 F\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Cs",
"Sb",
"Te",
"O",
"F"
],
"chemical_system": "Cs-F-O-Sb-Te",
"density": 3.5036166701961844,
"density_atomic": 0.055056358820016894,
"volume": 3196.724298011722,
"volume_molar": 10.93813846223794,
"formula_full": "Cs4 Sb4 Te24 O24 F120",
"formula_reduced": "CsSbTe6(OF5)6",
"formula_anonymous": "ABC6D6E30",
"energy": -846.39798609,
"energy_per_atom": -4.809079466420455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -774.4699860900001,
"band_gap": 2.9182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045612,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
"id": "mp-28052",
"created_at": "2022-09-04T14:46:08.390528Z",
"structure_string": "B72 H88 C16\n1.0\n3.611306 10.667445 0.000000\n-3.611306 10.667445 0.000000\n0.000000 1.771071 22.562990\nB H C\n72 88 16\ndirect\n0.412521 0.171267 0.870985 B\n0.171267 0.412521 0.370985 B\n0.587479 0.828733 0.129015 B\n0.584952 0.726917 0.598450 B\n0.273083 0.415048 0.901550 B\n0.415048 0.273083 0.401550 B\n0.726917 0.584952 0.098450 B\n0.851787 0.483996 0.698413 B\n0.516004 0.148213 0.801587 B\n0.148213 0.516004 0.301587 B\n0.483996 0.851787 0.198413 B\n0.617065 0.725500 0.674336 B\n0.274500 0.382935 0.825664 B\n0.382935 0.274500 0.325664 B\n0.725500 0.617065 0.174336 B\n0.461187 0.733000 0.656732 B\n0.267000 0.538813 0.843268 B\n0.538813 0.267000 0.343268 B\n0.733000 0.461187 0.156732 B\n0.642127 0.557770 0.708682 B\n0.442230 0.357873 0.791318 B\n0.357873 0.442230 0.291318 B\n0.557770 0.642127 0.208682 B\n0.200999 0.619238 0.590050 B\n0.380762 0.799001 0.909950 B\n0.799001 0.380762 0.409950 B\n0.619238 0.200999 0.090050 B\n0.062787 0.758826 0.654744 B\n0.241174 0.937213 0.845256 B\n0.937213 0.241174 0.345256 B\n0.758826 0.062787 0.154744 B\n0.014587 0.878485 0.586260 B\n0.121515 0.985413 0.913740 B\n0.985413 0.121515 0.413740 B\n0.878485 0.014587 0.086260 B\n0.041361 0.756683 0.529145 B\n0.243317 0.958639 0.970855 B\n0.958639 0.243317 0.470855 B\n0.756683 0.041361 0.029145 B\n0.105643 0.562825 0.562522 B\n0.437175 0.894357 0.937478 B\n0.894357 0.437175 0.437478 B\n0.562825 0.105643 0.062522 B\n0.118606 0.564812 0.639973 B\n0.435188 0.881394 0.860027 B\n0.881394 0.435188 0.360027 B\n0.564812 0.118606 0.139973 B\n0.818635 0.982887 0.633683 B\n0.017113 0.181365 0.866317 B\n0.181365 0.017113 0.366317 B\n0.982887 0.818635 0.133683 B\n0.804743 0.981272 0.556199 B\n0.018728 0.195257 0.943801 B\n0.195257 0.018728 0.443801 B\n0.981272 0.804743 0.056199 B\n0.860905 0.786974 0.541718 B\n0.213026 0.139095 0.958282 B\n0.139095 0.213026 0.458282 B\n0.786974 0.860905 0.041718 B\n0.908599 0.664892 0.609994 B\n0.335108 0.091401 0.890006 B\n0.091401 0.335108 0.390006 B\n0.664892 0.908599 0.109994 B\n0.334293 0.000201 0.139149 B\n0.999799 0.665707 0.360851 B\n0.665707 0.999799 0.860851 B\n0.000201 0.334293 0.639149 B\n0.325695 0.862441 0.175853 B\n0.137559 0.674305 0.324147 B\n0.674305 0.137559 0.824147 B\n0.828733 0.587479 0.629015 B\n0.862441 0.325695 0.675853 B\n0.863022 0.549158 0.197405 H\n0.061436 0.817448 0.298011 H\n0.182552 0.938564 0.201989 H\n0.173463 0.205133 0.634901 H\n0.794867 0.826537 0.865099 H\n0.826537 0.794867 0.365099 H\n0.205133 0.173463 0.134901 H\n0.510637 0.854095 0.562829 H\n0.145905 0.489363 0.937171 H\n0.489363 0.145905 0.437171 H\n0.854095 0.510637 0.062829 H\n0.515147 0.600971 0.560358 H\n0.399029 0.484853 0.939642 H\n0.484853 0.399029 0.439642 H\n0.600971 0.515147 0.060358 H\n0.580146 0.433770 0.656241 H\n0.566230 0.419854 0.843759 H\n0.419854 0.566230 0.343759 H\n0.433770 0.580146 0.156241 H\n0.924004 0.462469 0.741267 H\n0.537531 0.075996 0.758733 H\n0.075996 0.537531 0.258733 H\n0.462469 0.924004 0.241267 H\n0.549158 0.863022 0.697405 H\n0.136978 0.450842 0.802595 H\n0.450842 0.136978 0.302595 H\n0.938564 0.182552 0.701989 H\n0.293024 0.849200 0.668619 H\n0.150800 0.706976 0.831381 H\n0.706976 0.150800 0.331381 H\n0.849200 0.293024 0.168619 H\n0.598448 0.549381 0.756834 H\n0.450619 0.401552 0.743166 H\n0.401552 0.450619 0.243166 H\n0.549381 0.598448 0.256834 H\n0.370924 0.508485 0.585047 H\n0.491515 0.629076 0.914953 H\n0.629076 0.491515 0.414953 H\n0.508485 0.370924 0.085047 H\n0.116780 0.754882 0.698981 H\n0.245118 0.883220 0.801019 H\n0.883220 0.245118 0.301019 H\n0.754882 0.116780 0.198981 H\n0.047814 0.956077 0.578849 H\n0.043923 0.952186 0.921151 H\n0.952186 0.043923 0.421151 H\n0.956077 0.047814 0.078849 H\n0.094713 0.747253 0.479986 H\n0.252747 0.905287 0.020014 H\n0.905287 0.252747 0.520014 H\n0.747253 0.094713 0.979986 H\n0.205332 0.414735 0.537848 H\n0.585265 0.794668 0.962152 H\n0.794668 0.585265 0.462152 H\n0.414735 0.205332 0.037848 H\n0.212710 0.430193 0.674222 H\n0.569807 0.787290 0.825778 H\n0.787290 0.569807 0.325778 H\n0.430193 0.212710 0.174222 H\n0.702965 0.125784 0.662411 H\n0.874216 0.297035 0.837589 H\n0.297035 0.874216 0.337589 H\n0.125784 0.702965 0.162411 H\n0.676188 0.134409 0.530636 H\n0.956483 0.261362 0.623378 H\n0.738638 0.043517 0.876622 H\n0.043517 0.738638 0.376622 H\n0.261362 0.956483 0.123378 H\n0.917044 0.449024 0.590512 H\n0.550976 0.082956 0.909488 H\n0.082956 0.550976 0.409488 H\n0.449024 0.917044 0.090512 H\n0.865591 0.323812 0.969364 H\n0.323812 0.865591 0.469364 H\n0.134409 0.676188 0.030636 H\n0.770903 0.811003 0.505818 H\n0.188997 0.229097 0.994182 H\n0.229097 0.188997 0.494182 H\n0.811003 0.770903 0.005818 H\n0.825033 0.808488 0.703622 H\n0.007667 0.593213 0.114963 H\n0.406787 0.992333 0.385037 H\n0.992333 0.406787 0.885037 H\n0.593213 0.007667 0.614963 H\n0.808488 0.825033 0.203622 H\n0.174967 0.191512 0.296378 H\n0.191512 0.174967 0.796378 H\n0.817448 0.061436 0.798011 H\n0.581028 0.595615 0.595322 C\n0.404385 0.418972 0.904678 C\n0.418972 0.404385 0.404678 C\n0.595615 0.581028 0.095322 C\n0.627772 0.488454 0.650259 C\n0.511546 0.372228 0.849741 C\n0.372228 0.511546 0.349741 C\n0.488454 0.627772 0.150259 C\n0.890746 0.786417 0.660825 C\n0.213583 0.109254 0.839175 C\n0.109254 0.213583 0.339175 C\n0.786417 0.890746 0.160825 C\n0.744912 0.912181 0.605187 C\n0.087819 0.255088 0.894813 C\n0.255088 0.087819 0.394813 C\n0.912181 0.744912 0.105187 C\n",
"nsites": 176,
"nelements": 3,
"elements": [
"B",
"H",
"C"
],
"chemical_system": "B-C-H",
"density": 1.0118149894408366,
"density_atomic": 0.10124214068990194,
"volume": 1738.4065449492668,
"volume_molar": 5.948255063516905,
"formula_full": "B72 H88 C16",
"formula_reduced": "B9H11C2",
"formula_anonymous": "A2B9C11",
"energy": -944.92991355,
"energy_per_atom": -5.368919963352273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.92991355,
"band_gap": 3.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.861000Z",
"spacegroup": 15
},
{
"id": "mp-744397",
"created_at": "2022-09-04T14:42:39.757727Z",
"structure_string": "Co8 H84 S12 N24 O48\n1.0\n10.124140 0.000000 -5.070702\n0.000000 10.032462 0.000000\n-0.207559 0.000000 15.899100\nCo H S N O\n8 84 12 24 48\ndirect\n0.265344 0.458492 0.758268 Co\n0.734656 0.958492 0.741732 Co\n0.734656 0.541508 0.241732 Co\n0.265344 0.041508 0.258268 Co\n0.995336 0.461555 0.674936 Co\n0.004664 0.961555 0.825064 Co\n0.004664 0.538445 0.325064 Co\n0.995336 0.038445 0.174936 Co\n0.124592 0.376738 0.858557 H\n0.875408 0.876738 0.641443 H\n0.875408 0.623262 0.141443 H\n0.124592 0.123262 0.358557 H\n0.125661 0.656717 0.694800 H\n0.874339 0.156717 0.805200 H\n0.874339 0.343283 0.305200 H\n0.125661 0.843283 0.194800 H\n0.134867 0.328027 0.613897 H\n0.865133 0.828027 0.886103 H\n0.865133 0.671973 0.386103 H\n0.134867 0.171973 0.113897 H\n0.363215 0.573873 0.658390 H\n0.636785 0.073873 0.841610 H\n0.636785 0.426127 0.341610 H\n0.363215 0.926127 0.158390 H\n0.385289 0.676656 0.748817 H\n0.614711 0.176656 0.751183 H\n0.614711 0.323344 0.251183 H\n0.385289 0.823344 0.248817 H\n0.487602 0.548191 0.762935 H\n0.512398 0.048191 0.737065 H\n0.512398 0.451809 0.237065 H\n0.487602 0.951809 0.262935 H\n0.373049 0.414945 0.938621 H\n0.626951 0.914945 0.561379 H\n0.626951 0.585055 0.061379 H\n0.373049 0.085055 0.438621 H\n0.353954 0.579618 0.918942 H\n0.646046 0.079618 0.581058 H\n0.646046 0.420382 0.081058 H\n0.353954 0.920382 0.418942 H\n0.476029 0.499524 0.910375 H\n0.523971 0.999524 0.589625 H\n0.523971 0.500476 0.089625 H\n0.476029 0.000476 0.410375 H\n0.472413 0.316643 0.811491 H\n0.527587 0.816643 0.688509 H\n0.527587 0.683357 0.188509 H\n0.472413 0.183357 0.311491 H\n0.364132 0.274283 0.700901 H\n0.635868 0.774283 0.799099 H\n0.635868 0.725717 0.299099 H\n0.364132 0.225717 0.200901 H\n0.348147 0.220410 0.795592 H\n0.651853 0.720410 0.704408 H\n0.651853 0.779590 0.204408 H\n0.348147 0.279590 0.295592 H\n0.920082 0.497139 0.800965 H\n0.079918 0.997139 0.699035 H\n0.079918 0.502861 0.199035 H\n0.920082 0.002861 0.300965 H\n0.789137 0.449098 0.703017 H\n0.210863 0.949098 0.796983 H\n0.210863 0.550902 0.296983 H\n0.789137 0.050902 0.203017 H\n0.839968 0.600649 0.711751 H\n0.160032 0.100649 0.788249 H\n0.160032 0.399351 0.288249 H\n0.839968 0.899351 0.211751 H\n0.912232 0.556840 0.519652 H\n0.087768 0.056840 0.980348 H\n0.087768 0.443160 0.480348 H\n0.912232 0.943160 0.019652 H\n0.928216 0.744841 0.212218 H\n0.071784 0.244841 0.287782 H\n0.071784 0.255159 0.787782 H\n0.928216 0.755159 0.712218 H\n0.809157 0.590009 0.560551 H\n0.190843 0.090009 0.939449 H\n0.190843 0.409991 0.439449 H\n0.809157 0.909991 0.060551 H\n0.869287 0.241832 0.642168 H\n0.130713 0.741832 0.857832 H\n0.130713 0.758168 0.357832 H\n0.869287 0.258168 0.142168 H\n0.913531 0.271958 0.557990 H\n0.086469 0.771958 0.942010 H\n0.086469 0.728042 0.442010 H\n0.913531 0.228042 0.057990 H\n0.785267 0.348940 0.558265 H\n0.214733 0.848940 0.941735 H\n0.214733 0.651060 0.441735 H\n0.785267 0.151060 0.058265 H\n0.470123 0.406365 0.521422 S\n0.529877 0.906365 0.978578 S\n0.529877 0.593635 0.478578 S\n0.470123 0.093635 0.021422 S\n0.210504 0.081403 0.548438 S\n0.789496 0.581403 0.951562 S\n0.789496 0.918597 0.451562 S\n0.210504 0.418597 0.048438 S\n0.268617 0.886053 0.617961 S\n0.731383 0.386053 0.882039 S\n0.731383 0.113947 0.382039 S\n0.268617 0.613947 0.117961 S\n0.390779 0.580650 0.729391 N\n0.609221 0.080650 0.770609 N\n0.609221 0.419350 0.270609 N\n0.390779 0.919350 0.229391 N\n0.378979 0.491850 0.898022 N\n0.621021 0.991850 0.601978 N\n0.621021 0.508150 0.101978 N\n0.378979 0.008150 0.398022 N\n0.373388 0.299653 0.766231 N\n0.626612 0.799653 0.733769 N\n0.626612 0.700347 0.233769 N\n0.373388 0.200347 0.266231 N\n0.874527 0.505445 0.728584 N\n0.125473 0.005445 0.771416 N\n0.125473 0.494555 0.271416 N\n0.874527 0.994555 0.228584 N\n0.908965 0.588293 0.579932 N\n0.091035 0.088293 0.920068 N\n0.091035 0.411707 0.420068 N\n0.908965 0.911707 0.079932 N\n0.879925 0.315818 0.601365 N\n0.120075 0.815818 0.898635 N\n0.120075 0.684182 0.398635 N\n0.879925 0.184182 0.101365 N\n0.111149 0.343164 0.793892 O\n0.888851 0.843164 0.706108 O\n0.888851 0.656836 0.206108 O\n0.111149 0.156836 0.293892 O\n0.135996 0.597172 0.747128 O\n0.864004 0.097172 0.752872 O\n0.864004 0.402828 0.252872 O\n0.135996 0.902828 0.247128 O\n0.131691 0.420102 0.635238 O\n0.868309 0.920102 0.864762 O\n0.868309 0.579898 0.364762 O\n0.131691 0.079898 0.135238 O\n0.150446 0.808620 0.600914 O\n0.849554 0.308620 0.899086 O\n0.849554 0.191380 0.399086 O\n0.150446 0.691380 0.100914 O\n0.347710 0.831048 0.573882 O\n0.652290 0.331048 0.926118 O\n0.652290 0.168952 0.426118 O\n0.347710 0.668952 0.073882 O\n0.350725 0.924629 0.717334 O\n0.649275 0.424629 0.782666 O\n0.649275 0.075371 0.282666 O\n0.350725 0.575371 0.217334 O\n0.341209 0.140643 0.573911 O\n0.658791 0.640643 0.926089 O\n0.658791 0.859357 0.426089 O\n0.341209 0.359357 0.073911 O\n0.134871 0.150556 0.589753 O\n0.865129 0.650556 0.910247 O\n0.865129 0.849444 0.410247 O\n0.134871 0.349444 0.089753 O\n0.133515 0.050277 0.446577 O\n0.866485 0.550277 0.053423 O\n0.866485 0.949723 0.553423 O\n0.133515 0.449723 0.946577 O\n0.398471 0.450282 0.573396 O\n0.601529 0.950282 0.926604 O\n0.601529 0.549718 0.426604 O\n0.398471 0.049718 0.073396 O\n0.382569 0.339430 0.431259 O\n0.617431 0.839430 0.068741 O\n0.617431 0.660570 0.568741 O\n0.382569 0.160570 0.931259 O\n0.595411 0.335649 0.578375 O\n0.404589 0.835649 0.921625 O\n0.404589 0.664351 0.421625 O\n0.595411 0.164351 0.078375 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Co",
"H",
"S",
"N",
"O"
],
"chemical_system": "Co-H-N-O-S",
"density": 2.1167161438581523,
"density_atomic": 0.10970424314362945,
"volume": 1604.313515654753,
"volume_molar": 5.489432849115562,
"formula_full": "Co8 H84 S12 N24 O48",
"formula_reduced": "Co2H21S3(NO2)6",
"formula_anonymous": "A2B3C6D12E21",
"energy": -991.99953343,
"energy_per_atom": -5.636360985397728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -937.25553343,
"band_gap": 1.1221,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0589982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.263000Z",
"spacegroup": 14
}
]
}