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=23",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=21",
"results": [
{
"id": "mp-1198425",
"created_at": "2022-09-04T14:39:15.725535Z",
"structure_string": "Ga4 B4 P8 H20 N4 O36\n1.0\n0.000000 -8.605267 0.000000\n-9.200349 0.000000 2.162062\n0.141810 0.000000 -9.696238\nGa B P H N O\n4 4 8 20 4 36\ndirect\n0.658623 0.200902 0.934234 Ga\n0.158623 0.799098 0.565766 Ga\n0.341377 0.799098 0.065766 Ga\n0.841377 0.200902 0.434234 Ga\n0.452951 0.336602 0.194728 B\n0.952951 0.663398 0.305272 B\n0.547049 0.663398 0.805272 B\n0.047049 0.336602 0.694728 B\n0.564699 0.071832 0.207250 P\n0.064699 0.928168 0.292750 P\n0.435301 0.928168 0.792750 P\n0.935301 0.071832 0.707250 P\n0.734831 0.416620 0.723392 P\n0.234831 0.583380 0.776608 P\n0.265169 0.583380 0.276608 P\n0.765169 0.416620 0.223392 P\n0.444014 0.389030 0.996737 H\n0.944014 0.610970 0.503263 H\n0.555986 0.610970 0.003263 H\n0.055986 0.389030 0.496737 H\n0.534110 0.790315 0.511069 H\n0.034110 0.209685 0.988931 H\n0.465890 0.209685 0.488931 H\n0.965890 0.790315 0.011069 H\n0.670317 0.721752 0.385867 H\n0.170317 0.278248 0.114133 H\n0.329683 0.278248 0.614133 H\n0.829683 0.721752 0.885867 H\n0.683552 0.896258 0.481213 H\n0.183552 0.103742 0.018787 H\n0.316448 0.103742 0.518787 H\n0.816448 0.896258 0.981213 H\n0.543100 0.845360 0.357356 H\n0.043100 0.154640 0.142644 H\n0.456900 0.154640 0.642644 H\n0.956900 0.845360 0.857356 H\n0.607430 0.813287 0.435454 N\n0.107430 0.186713 0.064546 N\n0.392570 0.186713 0.564546 N\n0.892570 0.813287 0.935454 N\n0.662516 0.073739 0.074470 O\n0.162516 0.926261 0.425530 O\n0.337484 0.926261 0.925530 O\n0.837484 0.073739 0.574470 O\n0.841786 0.102166 0.846839 O\n0.341786 0.897834 0.653161 O\n0.158214 0.897834 0.153161 O\n0.658214 0.102166 0.346839 O\n0.517014 0.074405 0.801050 O\n0.017014 0.925595 0.698950 O\n0.482986 0.925595 0.198950 O\n0.982986 0.074405 0.301050 O\n0.633719 0.344568 0.816001 O\n0.133719 0.655432 0.683999 O\n0.366281 0.655432 0.183999 O\n0.866281 0.344568 0.316001 O\n0.463814 0.305666 0.036322 O\n0.963814 0.694334 0.463678 O\n0.536186 0.694334 0.963678 O\n0.036186 0.305666 0.536322 O\n0.787561 0.350461 0.064587 O\n0.287561 0.649539 0.435413 O\n0.212439 0.649539 0.935413 O\n0.712439 0.350461 0.564587 O\n0.911235 0.419418 0.765309 O\n0.411235 0.580582 0.734691 O\n0.088765 0.580582 0.234691 O\n0.588765 0.419418 0.265309 O\n0.435202 0.194310 0.227882 O\n0.935202 0.805690 0.272118 O\n0.564798 0.805690 0.772118 O\n0.064798 0.194310 0.727882 O\n0.693391 0.584373 0.758420 O\n0.193391 0.415627 0.741580 O\n0.306609 0.415627 0.241580 O\n0.806609 0.584373 0.258420 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Ga",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "B-Ga-H-N-O-P",
"density": 2.652623437890032,
"density_atomic": 0.09934290897112949,
"volume": 765.0269232813257,
"volume_molar": 6.061973443670874,
"formula_full": "Ga4 B4 P8 H20 N4 O36",
"formula_reduced": "GaBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -514.82364811,
"energy_per_atom": -6.773995369868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.64764811,
"band_gap": 4.6499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054484,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.115000Z",
"spacegroup": 14
},
{
"id": "mp-1197081",
"created_at": "2022-09-04T14:39:05.305463Z",
"structure_string": "Na2 Mn4 Si6 B2 H4 O22\n1.0\n6.921192 0.000000 0.000000\n-1.679858 7.448413 0.000000\n-1.925109 -2.085713 8.562837\nNa Mn Si B H O\n2 4 6 2 4 22\ndirect\n0.112555 0.351331 0.185158 Na\n0.887445 0.648669 0.814842 Na\n0.870702 0.124535 0.390338 Mn\n0.129298 0.875465 0.609662 Mn\n0.381001 0.130478 0.401567 Mn\n0.618999 0.869522 0.598433 Mn\n0.268900 0.471577 0.617053 Si\n0.731100 0.528423 0.382947 Si\n0.538439 0.256790 0.783851 Si\n0.461561 0.743210 0.216149 Si\n0.982592 0.258947 0.772649 Si\n0.017408 0.741053 0.227351 Si\n0.278131 0.127050 0.966805 B\n0.721869 0.872950 0.033195 B\n0.702818 0.137264 0.083573 H\n0.297182 0.862736 0.916427 H\n0.452650 0.237871 0.182656 H\n0.547350 0.762129 0.817344 H\n0.559633 0.922101 0.364195 O\n0.440367 0.077899 0.635805 O\n0.187263 0.314524 0.452438 O\n0.812737 0.685476 0.547562 O\n0.477497 0.214164 0.940392 O\n0.522503 0.785836 0.059608 O\n0.913888 0.077767 0.627848 O\n0.086112 0.922233 0.372152 O\n0.126285 0.227832 0.926455 O\n0.873715 0.772168 0.073545 O\n0.673447 0.314633 0.395727 O\n0.326553 0.685367 0.604273 O\n0.092098 0.444148 0.718021 O\n0.907902 0.555852 0.281979 O\n0.791288 0.321031 0.828728 O\n0.208712 0.678969 0.171272 O\n0.475472 0.437803 0.730796 O\n0.524528 0.562197 0.269204 O\n0.803352 0.071593 0.124525 O\n0.196648 0.928407 0.875475 O\n0.321573 0.141815 0.139556 O\n0.678427 0.858185 0.860444 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-Na-O-Si",
"density": 3.05408725468643,
"density_atomic": 0.09061449361427418,
"volume": 441.4304864988943,
"volume_molar": 6.645891313629053,
"formula_full": "Na2 Mn4 Si6 B2 H4 O22",
"formula_reduced": "NaMn2Si3BH2O11",
"formula_anonymous": "ABC2D2E3F11",
"energy": -312.09582247,
"energy_per_atom": -7.802395561749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.30982247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0006068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.867000Z",
"spacegroup": 2
},
{
"id": "mp-776731",
"created_at": "2022-09-04T14:39:06.480521Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.712749 0.000000 0.000000\n-0.012708 8.722325 0.000000\n-0.103088 -0.425418 10.161391\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.257201 0.086403 0.121204 Na\n0.997613 0.259399 0.370991 Na\n0.000617 0.257323 0.876824 Na\n0.501295 0.255593 0.871842 Na\n0.499850 0.745731 0.123777 Na\n0.502128 0.739725 0.627646 Na\n0.240175 0.092848 0.618395 Li\n0.464095 0.289539 0.388522 Li\n0.972901 0.720147 0.117110 Li\n0.983201 0.723147 0.624827 Li\n0.760340 0.900456 0.378646 Li\n0.766898 0.897438 0.875605 Li\n0.744248 0.358312 0.117490 Fe\n0.749273 0.347543 0.608443 Fe\n0.242342 0.661156 0.391318 Fe\n0.242357 0.647172 0.888395 Fe\n0.246574 0.419635 0.148412 P\n0.243764 0.410059 0.642396 P\n0.746678 0.594872 0.358205 P\n0.753124 0.591381 0.857903 P\n0.760283 0.043576 0.134899 C\n0.762489 0.040844 0.636620 C\n0.262861 0.961546 0.369508 C\n0.245083 0.938245 0.848126 C\n0.283596 0.106098 0.348783 O\n0.249162 0.081674 0.820123 O\n0.753769 0.069200 0.010437 O\n0.761725 0.072981 0.513254 O\n0.744966 0.158642 0.221200 O\n0.746623 0.153308 0.725672 O\n0.062970 0.316117 0.113582 O\n0.430910 0.329710 0.096167 O\n0.063338 0.303695 0.604754 O\n0.430265 0.317693 0.593821 O\n0.266623 0.442445 0.301773 O\n0.728076 0.432298 0.414298 O\n0.253626 0.434047 0.795514 O\n0.749624 0.435047 0.924113 O\n0.227304 0.579756 0.088498 O\n0.771288 0.575618 0.205528 O\n0.229626 0.568834 0.581043 O\n0.779545 0.563246 0.705986 O\n0.561914 0.697006 0.389309 O\n0.926665 0.688981 0.417109 O\n0.562164 0.688068 0.883980 O\n0.926497 0.695063 0.914036 O\n0.244972 0.861741 0.270035 O\n0.225845 0.832693 0.754079 O\n0.256453 0.912221 0.488111 O\n0.259417 0.894378 0.968281 O\n0.780234 0.905810 0.178014 O\n0.777411 0.901538 0.675395 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854896400460166,
"density_atomic": 0.08740122253640613,
"volume": 594.9573528944621,
"volume_molar": 6.890224856398932,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -363.7256172,
"energy_per_atom": -6.994723407692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.4656172,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5099329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.354000Z",
"spacegroup": 1
},
{
"id": "mp-1195463",
"created_at": "2022-09-04T14:48:27.710816Z",
"structure_string": "U4 Si24 H216 C72 N12 F4\n1.0\n9.056076 0.000000 -1.245167\n0.000000 19.049815 0.000000\n-0.059980 0.000000 22.131135\nU Si H C N F\n4 24 216 72 12 4\ndirect\n0.255347 0.240719 0.100247 U\n0.744653 0.740719 0.399753 U\n0.744653 0.759281 0.899753 U\n0.255347 0.259281 0.600247 U\n0.106490 0.381341 0.168762 Si\n0.893510 0.881341 0.331238 Si\n0.893510 0.618659 0.831238 Si\n0.106490 0.118659 0.668762 Si\n0.282454 0.422209 0.066703 Si\n0.717546 0.922209 0.433297 Si\n0.717546 0.577791 0.933297 Si\n0.282454 0.077791 0.566703 Si\n0.992368 0.201531 0.974429 Si\n0.007632 0.701531 0.525571 Si\n0.007632 0.798469 0.025571 Si\n0.992368 0.298469 0.474429 Si\n0.298943 0.140793 0.969997 Si\n0.701057 0.640793 0.530003 Si\n0.701057 0.859207 0.030003 Si\n0.298943 0.359207 0.469997 Si\n0.247490 0.100933 0.198197 Si\n0.752510 0.600933 0.301803 Si\n0.752510 0.899067 0.801803 Si\n0.247490 0.399067 0.698197 Si\n0.525903 0.189673 0.224899 Si\n0.474097 0.689673 0.275101 Si\n0.474097 0.810327 0.775101 Si\n0.525903 0.310327 0.724899 Si\n0.171060 0.271500 0.232230 H\n0.828940 0.771500 0.267770 H\n0.828940 0.728500 0.767770 H\n0.171060 0.228500 0.732230 H\n0.004092 0.310838 0.246832 H\n0.995908 0.810838 0.253168 H\n0.995908 0.689162 0.753168 H\n0.004092 0.189162 0.746832 H\n0.003308 0.259099 0.181337 H\n0.996692 0.759099 0.318663 H\n0.996692 0.740901 0.818663 H\n0.003308 0.240901 0.681337 H\n0.227352 0.494833 0.208167 H\n0.772648 0.994833 0.291833 H\n0.772648 0.505167 0.791833 H\n0.227352 0.005167 0.708167 H\n0.134762 0.452800 0.263189 H\n0.865238 0.952800 0.236811 H\n0.865238 0.547200 0.736811 H\n0.134762 0.047200 0.763189 H\n0.310994 0.422184 0.249688 H\n0.689006 0.922184 0.250312 H\n0.689006 0.577816 0.750312 H\n0.310994 0.077816 0.749688 H\n0.852222 0.387116 0.108006 H\n0.147778 0.887116 0.391994 H\n0.147778 0.612884 0.891994 H\n0.852222 0.112884 0.608006 H\n0.858429 0.425411 0.181187 H\n0.141571 0.925411 0.318813 H\n0.141571 0.574589 0.818813 H\n0.858429 0.074589 0.681187 H\n0.924482 0.473001 0.121885 H\n0.075518 0.973001 0.378115 H\n0.075518 0.526999 0.878115 H\n0.924482 0.026999 0.621885 H\n0.196282 0.536693 0.109470 H\n0.803718 0.036693 0.390530 H\n0.803718 0.463307 0.890530 H\n0.196282 0.963307 0.609470 H\n0.238642 0.544292 0.034271 H\n0.761358 0.044292 0.465729 H\n0.761358 0.455708 0.965729 H\n0.238642 0.955708 0.534271 H\n0.067097 0.507721 0.047050 H\n0.932903 0.007721 0.452950 H\n0.932903 0.492279 0.952950 H\n0.067097 0.992279 0.547050 H\n0.147369 0.384844 0.965530 H\n0.852631 0.884844 0.534470 H\n0.852631 0.615156 0.034470 H\n0.147369 0.115156 0.465530 H\n0.314226 0.429046 0.957153 H\n0.685774 0.929046 0.542847 H\n0.685774 0.570954 0.042847 H\n0.314226 0.070954 0.457153 H\n0.319448 0.340137 0.980758 H\n0.680552 0.840137 0.519242 H\n0.680552 0.659863 0.019242 H\n0.319448 0.159863 0.480758 H\n0.552496 0.394177 0.090217 H\n0.447504 0.894177 0.409783 H\n0.447504 0.605823 0.909783 H\n0.552496 0.105823 0.590217 H\n0.522550 0.482726 0.066192 H\n0.477450 0.982726 0.433808 H\n0.477450 0.517274 0.933808 H\n0.522550 0.017274 0.566192 H\n0.501242 0.458232 0.141784 H\n0.498758 0.958232 0.358216 H\n0.498758 0.541768 0.858216 H\n0.501242 0.041768 0.641784 H\n0.952743 0.316816 0.027185 H\n0.047257 0.816816 0.472815 H\n0.047257 0.683184 0.972815 H\n0.952743 0.183184 0.527185 H\n0.785356 0.271407 0.003754 H\n0.214644 0.771407 0.496246 H\n0.214644 0.728593 0.996246 H\n0.785356 0.228593 0.503754 H\n0.898026 0.244742 0.070446 H\n0.101974 0.744742 0.429554 H\n0.101974 0.755258 0.929554 H\n0.898026 0.255258 0.570446 H\n0.022495 0.207542 0.862596 H\n0.977505 0.707542 0.637404 H\n0.977505 0.792458 0.137404 H\n0.022495 0.292458 0.362596 H\n0.855319 0.246259 0.878103 H\n0.144681 0.746259 0.621897 H\n0.144681 0.753741 0.121897 H\n0.855319 0.253741 0.378103 H\n0.024619 0.292981 0.894564 H\n0.975381 0.792981 0.605436 H\n0.975381 0.707019 0.105436 H\n0.024619 0.207019 0.394564 H\n0.869833 0.095431 0.013270 H\n0.130167 0.595431 0.486730 H\n0.130167 0.904569 0.986730 H\n0.869833 0.404569 0.513270 H\n0.761328 0.134398 0.949317 H\n0.238672 0.634398 0.550683 H\n0.238672 0.865602 0.050683 H\n0.761328 0.365602 0.449317 H\n0.912155 0.079437 0.938486 H\n0.087845 0.579437 0.561514 H\n0.087845 0.920563 0.061514 H\n0.912155 0.420563 0.438486 H\n0.130398 0.085549 0.881530 H\n0.869602 0.585549 0.618470 H\n0.869602 0.914451 0.118470 H\n0.130398 0.414451 0.381530 H\n0.298570 0.039511 0.901206 H\n0.701430 0.539511 0.598794 H\n0.701430 0.960489 0.098794 H\n0.298570 0.460489 0.401206 H\n0.153621 0.028804 0.945986 H\n0.846379 0.528804 0.554014 H\n0.846379 0.971196 0.054014 H\n0.153621 0.471196 0.445986 H\n0.468833 0.237245 0.945219 H\n0.531167 0.737245 0.554781 H\n0.531167 0.762755 0.054781 H\n0.468833 0.262755 0.445219 H\n0.473016 0.163950 0.895772 H\n0.526984 0.663950 0.604228 H\n0.526984 0.836050 0.104228 H\n0.473016 0.336050 0.395772 H\n0.324073 0.224418 0.883740 H\n0.675927 0.724418 0.616260 H\n0.675927 0.775582 0.116260 H\n0.324073 0.275582 0.383740 H\n0.390041 0.057663 0.054480 H\n0.609959 0.557663 0.445520 H\n0.609959 0.942337 0.945520 H\n0.390041 0.442337 0.554480 H\n0.523025 0.070709 0.004293 H\n0.476975 0.570709 0.495707 H\n0.476975 0.929291 0.995707 H\n0.523025 0.429291 0.504293 H\n0.501447 0.134685 0.060210 H\n0.498553 0.634685 0.439790 H\n0.498553 0.865315 0.939790 H\n0.501447 0.365315 0.560210 H\n0.113286 0.085991 0.090860 H\n0.886714 0.585991 0.409140 H\n0.886714 0.914009 0.909140 H\n0.113286 0.414009 0.590860 H\n0.009666 0.053989 0.146965 H\n0.990334 0.553989 0.353035 H\n0.990334 0.946011 0.853035 H\n0.009666 0.446011 0.646965 H\n0.012477 0.144213 0.133009 H\n0.987523 0.644213 0.366991 H\n0.987523 0.855787 0.866991 H\n0.012477 0.355787 0.633009 H\n0.436167 0.007295 0.234852 H\n0.563833 0.507295 0.265148 H\n0.563833 0.992705 0.765148 H\n0.436167 0.492705 0.734852 H\n0.265512 0.971381 0.201411 H\n0.734488 0.471381 0.298589 H\n0.734488 0.028619 0.798589 H\n0.265512 0.528619 0.701411 H\n0.391453 0.004948 0.154297 H\n0.608547 0.504948 0.345703 H\n0.608547 0.995052 0.845703 H\n0.391453 0.495052 0.654297 H\n0.118290 0.157679 0.279349 H\n0.881710 0.657679 0.220651 H\n0.881710 0.842321 0.720651 H\n0.118290 0.342321 0.779349 H\n0.084827 0.066123 0.273188 H\n0.915173 0.566123 0.226812 H\n0.915173 0.933877 0.726812 H\n0.084827 0.433877 0.773188 H\n0.253916 0.097266 0.312845 H\n0.746084 0.597266 0.187155 H\n0.746084 0.902734 0.687155 H\n0.253916 0.402734 0.812845 H\n0.534568 0.093711 0.305354 H\n0.465432 0.593711 0.194646 H\n0.465432 0.906289 0.694646 H\n0.534568 0.406289 0.805354 H\n0.659499 0.163168 0.326393 H\n0.340501 0.663168 0.173607 H\n0.340501 0.836832 0.673607 H\n0.659499 0.336832 0.826393 H\n0.469827 0.173744 0.333230 H\n0.530173 0.673744 0.166770 H\n0.530173 0.826256 0.666770 H\n0.469827 0.326256 0.833230 H\n0.689070 0.177566 0.143110 H\n0.310930 0.677566 0.356890 H\n0.310930 0.822434 0.856890 H\n0.689070 0.322434 0.643110 H\n0.788344 0.163871 0.217224 H\n0.211656 0.663871 0.282776 H\n0.211656 0.836129 0.782776 H\n0.788344 0.336129 0.717224 H\n0.675432 0.095987 0.181040 H\n0.324568 0.595987 0.318960 H\n0.324568 0.904013 0.818960 H\n0.675432 0.404013 0.681040 H\n0.473064 0.311290 0.259680 H\n0.526936 0.811290 0.240320 H\n0.526936 0.688710 0.740320 H\n0.473064 0.188710 0.759680 H\n0.665025 0.297186 0.259902 H\n0.334975 0.797186 0.240098 H\n0.334975 0.702814 0.740098 H\n0.665025 0.202814 0.759902 H\n0.550441 0.314642 0.190158 H\n0.449559 0.814642 0.309842 H\n0.449559 0.685358 0.809842 H\n0.550441 0.185358 0.690158 H\n0.069949 0.297706 0.210403 C\n0.930051 0.797706 0.289597 C\n0.930051 0.702294 0.789597 C\n0.069949 0.202294 0.710403 C\n0.205081 0.443344 0.227444 C\n0.794919 0.943344 0.272556 C\n0.794919 0.556656 0.772556 C\n0.205081 0.056656 0.727444 C\n0.919159 0.420367 0.141796 C\n0.080841 0.920367 0.358204 C\n0.080841 0.579633 0.858204 C\n0.919159 0.079633 0.641796 C\n0.185300 0.510158 0.064950 C\n0.814700 0.010158 0.435050 C\n0.814700 0.489842 0.935050 C\n0.185300 0.989842 0.564950 C\n0.263953 0.390740 0.985250 C\n0.736047 0.890740 0.514750 C\n0.736047 0.609260 0.014750 C\n0.263953 0.109260 0.485250 C\n0.483225 0.440700 0.093993 C\n0.516775 0.940700 0.406007 C\n0.516775 0.559300 0.906007 C\n0.483225 0.059300 0.593993 C\n0.901486 0.264439 0.023840 C\n0.098514 0.764439 0.476160 C\n0.098514 0.735561 0.976160 C\n0.901486 0.235561 0.523840 C\n0.973810 0.240701 0.895257 C\n0.026190 0.740701 0.604743 C\n0.026190 0.759299 0.104743 C\n0.973810 0.259299 0.395257 C\n0.874798 0.119631 0.968517 C\n0.125202 0.619631 0.531483 C\n0.125202 0.880369 0.031483 C\n0.874798 0.380369 0.468517 C\n0.209859 0.067353 0.920313 C\n0.790141 0.567353 0.579687 C\n0.790141 0.932647 0.079687 C\n0.209859 0.432647 0.420313 C\n0.399884 0.197259 0.919125 C\n0.600116 0.697259 0.580875 C\n0.600116 0.802741 0.080875 C\n0.399884 0.302741 0.419125 C\n0.440844 0.097422 0.028005 C\n0.559156 0.597422 0.471995 C\n0.559156 0.902578 0.971995 C\n0.440844 0.402578 0.528005 C\n0.082630 0.096803 0.136283 C\n0.917370 0.596803 0.363717 C\n0.917370 0.903197 0.863717 C\n0.082630 0.403197 0.636283 C\n0.345512 0.013693 0.197000 C\n0.654488 0.513693 0.303000 C\n0.654488 0.986307 0.803000 C\n0.345512 0.486307 0.697000 C\n0.170404 0.106738 0.272892 C\n0.829596 0.606738 0.227108 C\n0.829596 0.893262 0.727108 C\n0.170404 0.393262 0.772892 C\n0.546568 0.151122 0.304445 C\n0.453432 0.651122 0.195555 C\n0.453432 0.848878 0.695555 C\n0.546568 0.348878 0.804445 C\n0.683427 0.153130 0.187755 C\n0.316573 0.653130 0.312245 C\n0.316573 0.846870 0.812245 C\n0.683427 0.346870 0.687755 C\n0.555036 0.287257 0.234116 C\n0.444964 0.787257 0.265884 C\n0.444964 0.712743 0.765884 C\n0.555036 0.212743 0.734116 C\n0.210287 0.357609 0.111254 N\n0.789713 0.857609 0.388746 N\n0.789713 0.642391 0.888746 N\n0.210287 0.142391 0.611254 N\n0.175670 0.188901 0.008272 N\n0.824330 0.688901 0.491728 N\n0.824330 0.811099 0.991728 N\n0.175670 0.311099 0.508272 N\n0.352647 0.173515 0.181407 N\n0.647353 0.673515 0.318593 N\n0.647353 0.826485 0.818593 N\n0.352647 0.326485 0.681407 N\n0.461387 0.264647 0.075890 F\n0.538613 0.764647 0.424110 F\n0.538613 0.735353 0.924110 F\n0.461387 0.235353 0.575890 F\n",
"nsites": 332,
"nelements": 6,
"elements": [
"U",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
},
{
"id": "mp-605302",
"created_at": "2022-09-04T14:48:27.511955Z",
"structure_string": "Dy4 H24 C24 Cl12 O36 F24\n1.0\n19.487692 0.000000 0.000000\n0.000000 9.471939 0.000000\n0.000000 4.353143 9.631359\nDy H C Cl O F\n4 24 24 12 36 24\ndirect\n0.425989 0.702832 0.468040 Dy\n0.925989 0.297168 0.031960 Dy\n0.574011 0.297168 0.531960 Dy\n0.074011 0.702832 0.968040 Dy\n0.284240 0.680479 0.574001 H\n0.784240 0.319521 0.925999 H\n0.715760 0.319521 0.425999 H\n0.215760 0.680479 0.074001 H\n0.285065 0.545938 0.516634 H\n0.785065 0.454062 0.983366 H\n0.714935 0.454062 0.483366 H\n0.214935 0.545938 0.016634 H\n0.386192 0.902664 0.170604 H\n0.886192 0.097336 0.329396 H\n0.613808 0.097336 0.829396 H\n0.113808 0.902664 0.670604 H\n0.315740 0.815720 0.231051 H\n0.815740 0.184280 0.268949 H\n0.684260 0.184280 0.768949 H\n0.184260 0.815720 0.731051 H\n0.440410 0.056995 0.372637 H\n0.940410 0.943005 0.127363 H\n0.559590 0.943005 0.627363 H\n0.059590 0.056995 0.872637 H\n0.512177 0.989893 0.362176 H\n0.012177 0.010107 0.137824 H\n0.487823 0.010107 0.637824 H\n0.987823 0.989893 0.862176 H\n0.584647 0.639248 0.589097 C\n0.084647 0.360752 0.910903 C\n0.415353 0.360752 0.410903 C\n0.915353 0.639248 0.089097 C\n0.650570 0.675093 0.653925 C\n0.150570 0.324907 0.846075 C\n0.349430 0.324907 0.346075 C\n0.849430 0.675093 0.153925 C\n0.458352 0.363402 0.748786 C\n0.958352 0.636598 0.751214 C\n0.541648 0.636598 0.251214 C\n0.041648 0.363402 0.248786 C\n0.439858 0.281634 0.906506 C\n0.939858 0.718366 0.593494 C\n0.560142 0.718366 0.093494 C\n0.060142 0.281634 0.406506 C\n0.328830 0.841626 0.664102 C\n0.828830 0.158374 0.835898 C\n0.671170 0.158374 0.335898 C\n0.171170 0.841626 0.164102 C\n0.335713 0.938085 0.752732 C\n0.835713 0.061915 0.747268 C\n0.664287 0.061915 0.247268 C\n0.164287 0.938085 0.252732 C\n0.655682 0.549817 0.832021 Cl\n0.155682 0.450183 0.667979 Cl\n0.344318 0.450183 0.167979 Cl\n0.844318 0.549817 0.332021 Cl\n0.349750 0.257625 0.928232 Cl\n0.849750 0.742375 0.571768 Cl\n0.650250 0.742375 0.071768 Cl\n0.150250 0.257625 0.428232 Cl\n0.362401 0.816308 0.923356 Cl\n0.862401 0.183692 0.576644 Cl\n0.637599 0.183692 0.076644 Cl\n0.137599 0.816308 0.423356 Cl\n0.535283 0.731775 0.566449 O\n0.035283 0.268225 0.933551 O\n0.464717 0.268225 0.433551 O\n0.964717 0.731775 0.066449 O\n0.411074 0.481390 0.432156 O\n0.911074 0.518610 0.067844 O\n0.588926 0.518610 0.567844 O\n0.088926 0.481390 0.932156 O\n0.435884 0.499633 0.688474 O\n0.935884 0.500367 0.811526 O\n0.564116 0.500367 0.311526 O\n0.064116 0.499633 0.188474 O\n0.506732 0.715157 0.298943 O\n0.006732 0.284843 0.201057 O\n0.493268 0.284843 0.701057 O\n0.993268 0.715157 0.798943 O\n0.382503 0.833589 0.600049 O\n0.882503 0.166411 0.899951 O\n0.617497 0.166411 0.399951 O\n0.117497 0.833589 0.100049 O\n0.271029 0.780574 0.667191 O\n0.771029 0.219426 0.832809 O\n0.728971 0.219426 0.332809 O\n0.228971 0.780574 0.167191 O\n0.307754 0.639406 0.511080 O\n0.807754 0.360594 0.988920 O\n0.692246 0.360594 0.488920 O\n0.192246 0.639406 0.011080 O\n0.364796 0.823051 0.251815 O\n0.864796 0.176949 0.248185 O\n0.635204 0.176949 0.748185 O\n0.135204 0.823051 0.751815 O\n0.463032 0.974001 0.356104 O\n0.963032 0.025999 0.143896 O\n0.536968 0.025999 0.643896 O\n0.036968 0.974001 0.856104 O\n0.707321 0.655985 0.585893 F\n0.207321 0.344015 0.914107 F\n0.292679 0.344015 0.414107 F\n0.792679 0.655985 0.085893 F\n0.652226 0.825397 0.640272 F\n0.152226 0.174603 0.859728 F\n0.347774 0.174603 0.359728 F\n0.847774 0.825397 0.140272 F\n0.469992 0.139688 0.969092 F\n0.969992 0.860312 0.530908 F\n0.530008 0.860312 0.030908 F\n0.030008 0.139688 0.469092 F\n0.463142 0.368943 0.973553 F\n0.963142 0.631057 0.526447 F\n0.536858 0.631057 0.026447 F\n0.036858 0.368943 0.473553 F\n0.275064 0.007493 0.757886 F\n0.775064 0.992507 0.742114 F\n0.724936 0.992507 0.242114 F\n0.224936 0.007493 0.257886 F\n0.382951 0.055022 0.695874 F\n0.882951 0.944978 0.804126 F\n0.617049 0.944978 0.304126 F\n0.117049 0.055022 0.195874 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Dy",
"H",
"C",
"Cl",
"O",
"F"
],
"chemical_system": "C-Cl-Dy-F-H-O",
"density": 2.2601949775524925,
"density_atomic": 0.06974849074106905,
"volume": 1777.8162463806084,
"volume_molar": 8.634080387999084,
"formula_full": "Dy4 H24 C24 Cl12 O36 F24",
"formula_reduced": "DyH6C6Cl3(O3F2)3",
"formula_anonymous": "AB3C6D6E6F9",
"energy": -772.41392528,
"energy_per_atom": -6.2291445587096765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -729.22592528,
"band_gap": 4.1943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:15.248000Z",
"spacegroup": 14
},
{
"id": "mp-1265479",
"created_at": "2022-09-04T14:39:05.280379Z",
"structure_string": "Ba6 Yb6 Al13 Si11 N29 O13\n1.0\n6.351894 0.043373 0.022577\n-3.139148 5.365526 0.018799\n-0.027209 -0.157667 30.639498\nBa Yb Al Si N O\n6 6 13 11 29 13\ndirect\n0.343045 0.644552 0.039196 Ba\n0.310288 0.659286 0.708799 Ba\n0.327699 0.652907 0.393785 Ba\n0.673210 0.347880 0.553634 Ba\n0.674084 0.372915 0.877730 Ba\n0.690643 0.322101 0.217528 Ba\n0.388371 0.638157 0.272377 Yb\n0.395007 0.761420 0.922827 Yb\n0.336815 0.672676 0.568551 Yb\n0.688137 0.326244 0.104821 Yb\n0.667750 0.331410 0.445247 Yb\n0.661044 0.334646 0.766581 Yb\n0.138154 0.814056 0.809381 Al\n0.129782 0.802779 0.484879 Al\n0.003562 0.993230 0.067642 Al\n0.185323 0.325597 0.483383 Al\n0.314290 0.200694 0.642135 Al\n0.334944 0.170837 0.317637 Al\n0.339811 0.184123 0.975812 Al\n0.848551 0.668542 0.318077 Al\n0.877880 0.694661 0.642342 Al\n0.854881 0.686010 0.974957 Al\n0.824965 0.135115 0.315739 Al\n0.783924 0.125867 0.645107 Al\n0.829055 0.159532 0.978518 Al\n0.160421 0.797201 0.147459 Si\n0.037977 0.022727 0.231780 Si\n0.986034 0.986284 0.404867 Si\n0.980241 0.002327 0.565745 Si\n0.975536 0.996814 0.731711 Si\n0.991920 0.013038 0.892499 Si\n0.183074 0.347631 0.808545 Si\n0.219125 0.337387 0.147705 Si\n0.632097 0.867801 0.805642 Si\n0.657522 0.865459 0.480375 Si\n0.625478 0.832517 0.140844 Si\n0.053059 0.012402 0.174025 N\n0.252675 0.056113 0.918887 N\n0.284501 0.219964 0.259885 N\n0.237181 0.257239 0.584777 N\n0.550757 0.524894 0.653965 N\n0.521010 0.523332 0.971141 N\n0.528425 0.535090 0.157710 N\n0.495399 0.549898 0.816247 N\n0.516221 0.550629 0.487966 N\n0.741388 0.988105 0.425024 N\n0.729024 0.960648 0.091938 N\n0.723163 0.979338 0.753022 N\n0.462858 0.969746 0.158286 N\n0.462634 0.977472 0.493746 N\n0.463290 0.997844 0.820960 N\n0.025151 0.776028 0.918790 N\n0.823043 0.753952 0.259564 N\n0.040255 0.781633 0.587017 N\n0.047759 0.479796 0.157904 N\n0.006704 0.475069 0.814529 N\n0.006687 0.473665 0.491677 N\n0.808012 0.085588 0.919648 N\n0.772727 0.984817 0.258242 N\n0.725173 0.976383 0.589720 N\n0.994266 0.017274 0.834217 N\n0.017771 0.014944 0.006384 N\n0.006491 0.997149 0.345080 N\n0.969851 0.986896 0.505794 N\n0.002191 0.018021 0.674497 N\n0.052470 0.763233 0.095936 O\n0.994920 0.738186 0.421234 O\n0.009327 0.769197 0.752485 O\n0.981774 0.471564 0.313528 O\n0.948089 0.453296 0.654714 O\n0.950232 0.475046 0.995349 O\n0.247238 0.260015 0.095740 O\n0.240309 0.222491 0.424450 O\n0.216271 0.245949 0.756573 O\n0.503476 0.012077 0.325243 O\n0.477540 0.047202 0.658887 O\n0.507176 0.028822 0.990633 O\n0.532871 0.494574 0.331924 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 4.967009106633248,
"density_atomic": 0.07439642762632802,
"volume": 1048.4374383105019,
"volume_molar": 8.094663886614947,
"formula_full": "Ba6 Yb6 Al13 Si11 N29 O13",
"formula_reduced": "Ba6Yb6Al13Si11N29O13",
"formula_anonymous": "A6B6C11D13E13F29",
"energy": -572.71723087,
"energy_per_atom": -7.3425286008974355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.31723087,
"band_gap": 0.2984999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0021792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.960000Z",
"spacegroup": 1
},
{
"id": "mp-1181798",
"created_at": "2022-09-04T14:39:06.326677Z",
"structure_string": "K4 Na4 Ti4 H8 O12 F16\n1.0\n11.071314 0.427966 0.000000\n-2.371897 10.087969 0.000000\n0.000000 0.000000 6.419980\nK Na Ti H O F\n4 4 4 8 12 16\ndirect\n0.365692 0.347786 0.664756 K\n0.634308 0.152214 0.164756 K\n0.634308 0.652214 0.335244 K\n0.365692 0.847786 0.835244 K\n0.099689 0.720368 0.433014 Na\n0.900311 0.779632 0.933014 Na\n0.900311 0.279632 0.566986 Na\n0.099689 0.220368 0.066986 Na\n0.151750 0.519844 0.940075 Ti\n0.848250 0.980156 0.440075 Ti\n0.848250 0.480156 0.059925 Ti\n0.151750 0.019844 0.559925 Ti\n0.356245 0.948184 0.361756 H\n0.643755 0.551816 0.861756 H\n0.643755 0.051816 0.638244 H\n0.356245 0.448184 0.138244 H\n0.005167 0.492500 0.444092 H\n0.994833 0.007500 0.944092 H\n0.994833 0.507500 0.555908 H\n0.005167 0.992500 0.055908 H\n0.446114 0.925688 0.255405 O\n0.553886 0.574312 0.755405 O\n0.553886 0.074312 0.744595 O\n0.446114 0.425688 0.244595 O\n0.274400 0.452006 0.027494 O\n0.725600 0.047994 0.527494 O\n0.725600 0.547994 0.972506 O\n0.274400 0.952006 0.472506 O\n0.479037 0.828033 0.365564 O\n0.520963 0.671967 0.865564 O\n0.520963 0.171967 0.634436 O\n0.479037 0.328033 0.134436 O\n0.026820 0.423567 0.138579 F\n0.973180 0.076433 0.638579 F\n0.973180 0.576433 0.861421 F\n0.026820 0.923567 0.361421 F\n0.214085 0.620382 0.705135 F\n0.785915 0.879618 0.205135 F\n0.785915 0.379618 0.294865 F\n0.214085 0.120382 0.794865 F\n0.176171 0.670341 0.115196 F\n0.823829 0.829659 0.615196 F\n0.823829 0.329659 0.884804 F\n0.176171 0.170341 0.384804 F\n0.092280 0.368754 0.766380 F\n0.907720 0.131246 0.266380 F\n0.907720 0.631246 0.233620 F\n0.092280 0.868754 0.733620 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"K",
"Na",
"Ti",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-Na-O-Ti",
"density": 2.166140543088752,
"density_atomic": 0.0663399757450304,
"volume": 723.5456368642965,
"volume_molar": 9.077695148917996,
"formula_full": "K4 Na4 Ti4 H8 O12 F16",
"formula_reduced": "KNaTiH2O3F4",
"formula_anonymous": "ABCD2E3F4",
"energy": -266.60628452000003,
"energy_per_atom": -5.554297594166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.28228452,
"band_gap": 0.6515,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.433000Z",
"spacegroup": 14
},
{
"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-1203395",
"created_at": "2022-09-04T14:39:08.698566Z",
"structure_string": "U2 H24 C8 Se2 N4 O16\n1.0\n0.000000 7.189398 0.000000\n1.374295 0.000000 -8.786384\n-11.330488 -3.594699 0.000000\nU H C Se N O\n2 24 8 2 4 16\ndirect\n0.153825 0.339107 0.307650 U\n0.846175 0.660893 0.692350 U\n0.481875 0.255414 0.636438 H\n0.154563 0.255414 0.636438 H\n0.518125 0.744586 0.363562 H\n0.845437 0.744586 0.363562 H\n0.488365 0.052681 0.636105 H\n0.147740 0.052681 0.636105 H\n0.511635 0.947319 0.363895 H\n0.852260 0.947319 0.363895 H\n0.667984 0.177543 0.749222 H\n0.081238 0.177543 0.749222 H\n0.332016 0.822457 0.250778 H\n0.918762 0.822457 0.250778 H\n0.575742 0.064799 0.899876 H\n0.324135 0.064799 0.899876 H\n0.424258 0.935201 0.100124 H\n0.675865 0.935201 0.100124 H\n0.393057 0.942777 0.786115 H\n0.606943 0.057223 0.213885 H\n0.396560 0.418982 0.793120 H\n0.603440 0.581018 0.206880 H\n0.577607 0.335813 0.904827 H\n0.327221 0.335813 0.904827 H\n0.422393 0.664187 0.095173 H\n0.672779 0.664187 0.095173 H\n0.516101 0.164921 0.691765 C\n0.175664 0.164921 0.691765 C\n0.483899 0.835079 0.308235 C\n0.824336 0.835079 0.308235 C\n0.422359 0.052922 0.844718 C\n0.577641 0.947078 0.155282 C\n0.424573 0.329051 0.849146 C\n0.575427 0.670949 0.150854 C\n0.284059 0.636171 0.568119 Se\n0.715941 0.363829 0.431881 Se\n0.384666 0.177479 0.769332 N\n0.615334 0.822521 0.230668 N\n0.023087 0.207964 0.046174 N\n0.976913 0.792036 0.953826 N\n0.174865 0.149547 0.349731 O\n0.825135 0.850453 0.650269 O\n0.131959 0.527620 0.263919 O\n0.868041 0.472380 0.736081 O\n0.253124 0.444613 0.506249 O\n0.746876 0.555387 0.493751 O\n0.515537 0.644133 0.665971 O\n0.150433 0.644133 0.665971 O\n0.484463 0.355867 0.334029 O\n0.849567 0.355867 0.334029 O\n0.204540 0.235379 0.105884 O\n0.901344 0.235379 0.105884 O\n0.795460 0.764621 0.894116 O\n0.098656 0.764621 0.894116 O\n0.968974 0.158777 0.937947 O\n0.031026 0.841223 0.062053 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 2.4738049087671055,
"density_atomic": 0.0782414167095161,
"volume": 715.7334613189463,
"volume_molar": 7.69687080482984,
"formula_full": "U2 H24 C8 Se2 N4 O16",
"formula_reduced": "UH12C4Se(NO4)2",
"formula_anonymous": "ABC2D4E8F12",
"energy": -351.00010541,
"energy_per_atom": -6.267859025178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.62010541,
"band_gap": 2.2879,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0128198,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.641000Z",
"spacegroup": 12
},
{
"id": "mp-730258",
"created_at": "2022-09-04T14:39:12.461859Z",
"structure_string": "Cs4 Hg2 C4 S2 I8 O2\n1.0\n8.597052 0.000000 0.000000\n2.355096 9.707393 0.000000\n3.334720 0.880604 11.214884\nCs Hg C S I O\n4 2 4 2 8 2\ndirect\n0.830186 0.325468 0.083947 Cs\n0.169814 0.674532 0.916053 Cs\n0.263721 0.716925 0.389170 Cs\n0.736279 0.283075 0.610830 Cs\n0.280374 0.285104 0.232930 Hg\n0.719626 0.714896 0.767070 Hg\n0.292594 0.035132 0.772064 C\n0.707406 0.964868 0.227936 C\n0.450088 0.992609 0.742424 C\n0.549912 0.007391 0.257576 C\n0.101522 0.113267 0.778323 S\n0.898478 0.886733 0.221677 S\n0.053490 0.107693 0.333403 I\n0.946510 0.892307 0.666597 I\n0.982154 0.542756 0.273884 I\n0.017846 0.457244 0.726116 I\n0.414567 0.305250 0.986353 I\n0.585433 0.694750 0.013647 I\n0.472158 0.330467 0.377622 I\n0.527842 0.669533 0.622378 I\n0.995246 0.117956 0.902397 O\n0.004754 0.882044 0.097603 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Cs",
"Hg",
"C",
"S",
"I",
"O"
],
"chemical_system": "C-Cs-Hg-I-O-S",
"density": 3.7119938371992975,
"density_atomic": 0.023505837481209393,
"volume": 935.9377226013256,
"volume_molar": 25.619766854995525,
"formula_full": "Cs4 Hg2 C4 S2 I8 O2",
"formula_reduced": "Cs2HgC2SI4O",
"formula_anonymous": "ABCD2E2F4",
"energy": -82.30671199000001,
"energy_per_atom": -3.741214181363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.90071199,
"band_gap": 0.5742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.269000Z",
"spacegroup": 2
},
{
"id": "mp-1173558",
"created_at": "2022-09-04T14:39:12.556660Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-Mn-Na-O-P",
"density": 4.094615804133742,
"density_atomic": 0.08481046746393518,
"volume": 471.6398953585488,
"volume_molar": 7.10070459470213,
"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -306.90818222,
"energy_per_atom": -7.6727045555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.23618222,
"band_gap": 1.1417000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0040254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.600000Z",
"spacegroup": 5
},
{
"id": "mp-698396",
"created_at": "2022-09-04T14:39:17.957563Z",
"structure_string": "Cu2 H8 C4 N2 Cl6 O2\n1.0\n6.320241 0.000000 0.000000\n1.106281 7.844156 0.000000\n1.960560 2.464449 7.769967\nCu H C N Cl O\n2 8 4 2 6 2\ndirect\n0.703289 0.911379 0.612463 Cu\n0.296711 0.088621 0.387537 Cu\n0.969845 0.277637 0.753653 H\n0.030155 0.722363 0.246347 H\n0.913613 0.462039 0.858494 H\n0.086387 0.537961 0.141506 H\n0.719068 0.527215 0.572693 H\n0.280932 0.472785 0.427307 H\n0.509987 0.360047 0.708879 H\n0.490013 0.639953 0.291121 H\n0.884561 0.324804 0.865024 C\n0.115439 0.675196 0.134976 C\n0.569210 0.495360 0.675296 C\n0.430790 0.504640 0.324704 C\n0.757148 0.229779 0.986239 N\n0.242852 0.770221 0.013761 N\n0.621244 0.924662 0.359726 Cl\n0.378756 0.075338 0.640274 Cl\n0.017891 0.759516 0.565442 Cl\n0.982109 0.240484 0.434558 Cl\n0.756028 0.916962 0.857380 Cl\n0.243972 0.083038 0.142620 Cl\n0.477749 0.605733 0.745942 O\n0.522251 0.394267 0.254058 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Cu",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O",
"density": 1.9653813109130263,
"density_atomic": 0.0623034658440675,
"volume": 385.211314890041,
"volume_molar": 9.665819835885463,
"formula_full": "Cu2 H8 C4 N2 Cl6 O2",
"formula_reduced": "CuH4C2NCl3O",
"formula_anonymous": "ABCD2E3F4",
"energy": -116.63583102,
"energy_per_atom": -4.8598262925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.85583102,
"band_gap": 0.1182,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9989064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.078000Z",
"spacegroup": 2
}
]
}