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=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=2",
"results": [
{
"id": "mp-720928",
"created_at": "2022-09-04T14:45:17.111070Z",
"structure_string": "Re4 H48 C8 S8 N16 Cl20 O12\n1.0\n7.176715 0.000000 0.000000\n0.000000 13.819335 0.000000\n0.000000 3.403850 16.262850\nRe H C S N Cl O\n4 48 8 8 16 20 12\ndirect\n0.756611 0.802713 0.979730 Re\n0.256611 0.197287 0.520270 Re\n0.243389 0.197287 0.020270 Re\n0.743389 0.802713 0.479730 Re\n0.209581 0.916519 0.820458 H\n0.709581 0.083481 0.679542 H\n0.790419 0.083481 0.179542 H\n0.290419 0.916519 0.320458 H\n0.318935 0.799577 0.830266 H\n0.818935 0.200423 0.669734 H\n0.681065 0.200423 0.169734 H\n0.181065 0.799577 0.330266 H\n0.091991 0.994353 0.689332 H\n0.591991 0.005647 0.810668 H\n0.908009 0.005647 0.310668 H\n0.408009 0.994353 0.189332 H\n0.077568 0.925933 0.611698 H\n0.577568 0.074067 0.888302 H\n0.922432 0.074067 0.388302 H\n0.422432 0.925933 0.111698 H\n0.097711 0.460236 0.902291 H\n0.597711 0.539764 0.597709 H\n0.902289 0.539764 0.097709 H\n0.402289 0.460236 0.402291 H\n0.336259 0.488985 0.885711 H\n0.836259 0.511015 0.614289 H\n0.663741 0.511015 0.114289 H\n0.163741 0.488985 0.385711 H\n0.874811 0.567731 0.815881 H\n0.374811 0.432269 0.684119 H\n0.125189 0.432269 0.184119 H\n0.625189 0.567731 0.315881 H\n0.965175 0.661610 0.736675 H\n0.465175 0.338390 0.763325 H\n0.034825 0.338390 0.263325 H\n0.534825 0.661610 0.236675 H\n0.605450 0.624171 0.935953 H\n0.105450 0.375829 0.564047 H\n0.394550 0.375829 0.064047 H\n0.894550 0.624171 0.435953 H\n0.485639 0.634215 0.013261 H\n0.985639 0.365785 0.486739 H\n0.514361 0.365785 0.986739 H\n0.014361 0.634215 0.513261 H\n0.659689 0.915259 0.651380 H\n0.159689 0.084741 0.848620 H\n0.340311 0.084741 0.348620 H\n0.840311 0.915259 0.151380 H\n0.540961 0.000608 0.601519 H\n0.040961 0.999392 0.898481 H\n0.459039 0.999392 0.398481 H\n0.959039 0.000608 0.101519 H\n0.198687 0.854371 0.719476 C\n0.698687 0.145629 0.780524 C\n0.801313 0.145629 0.280524 C\n0.301313 0.854371 0.219476 C\n0.158517 0.580049 0.810084 C\n0.658517 0.419951 0.689916 C\n0.841483 0.419951 0.189916 C\n0.341483 0.580049 0.310084 C\n0.248075 0.752370 0.672124 S\n0.748075 0.247630 0.827876 S\n0.751925 0.247630 0.327876 S\n0.251925 0.752370 0.172124 S\n0.358506 0.648479 0.764794 S\n0.858506 0.351521 0.735206 S\n0.641494 0.351521 0.235206 S\n0.141494 0.648479 0.264794 S\n0.245405 0.855978 0.795533 N\n0.745405 0.144022 0.704467 N\n0.754595 0.144022 0.204467 N\n0.254595 0.855978 0.295533 N\n0.112635 0.929110 0.670871 N\n0.612635 0.070890 0.829129 N\n0.887365 0.070890 0.329129 N\n0.387365 0.929110 0.170871 N\n0.198774 0.504710 0.870502 N\n0.698774 0.495290 0.629498 N\n0.801226 0.495290 0.129498 N\n0.301226 0.504710 0.370502 N\n0.987998 0.604577 0.785368 N\n0.487998 0.395423 0.714632 N\n0.012002 0.395423 0.214632 N\n0.512002 0.604577 0.285368 N\n0.738972 0.749311 0.125095 Cl\n0.238972 0.250689 0.374905 Cl\n0.261028 0.250689 0.874905 Cl\n0.761028 0.749311 0.625095 Cl\n0.733876 0.817188 0.835549 Cl\n0.233876 0.182812 0.664451 Cl\n0.266124 0.182812 0.164451 Cl\n0.766124 0.817188 0.335549 Cl\n0.456070 0.875822 0.982135 Cl\n0.956070 0.124178 0.517865 Cl\n0.543930 0.124178 0.017865 Cl\n0.043930 0.875822 0.482135 Cl\n0.994785 0.685185 0.981847 Cl\n0.494785 0.314815 0.518153 Cl\n0.005215 0.314815 0.018153 Cl\n0.505215 0.685185 0.481847 Cl\n0.648225 0.486738 0.893735 Cl\n0.148225 0.513262 0.606265 Cl\n0.351775 0.513262 0.106265 Cl\n0.851775 0.486738 0.393735 Cl\n0.887182 0.905471 0.978552 O\n0.387182 0.094529 0.521448 O\n0.112818 0.094529 0.021448 O\n0.612818 0.905471 0.478552 O\n0.562481 0.673023 0.968433 O\n0.062481 0.326977 0.531567 O\n0.437519 0.326977 0.031567 O\n0.937519 0.673023 0.468433 O\n0.602030 0.978621 0.654617 O\n0.102030 0.021379 0.845383 O\n0.397970 0.021379 0.345383 O\n0.897970 0.978621 0.154617 O\n",
"nsites": 116,
"nelements": 7,
"elements": [
"Re",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Re-S",
"density": 2.3380397800077506,
"density_atomic": 0.07191980282616338,
"volume": 1612.9076477084125,
"volume_molar": 8.37341110981082,
"formula_full": "Re4 H48 C8 S8 N16 Cl20 O12",
"formula_reduced": "ReH12C2S2N4Cl5O3",
"formula_anonymous": "AB2C2D3E4F5G12",
"energy": -644.2700287,
"energy_per_atom": -5.554051971551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -613.9460287,
"band_gap": 2.2277,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009849,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.584000Z",
"spacegroup": 14
},
{
"id": "mp-1205167",
"created_at": "2022-09-04T14:45:25.465433Z",
"structure_string": "Na12 Li4 Y12 P12 C4 O60 F8\n1.0\n11.247976 0.000000 0.000000\n0.000000 11.247976 0.000000\n0.000000 0.000000 11.247976\nNa Li Y P C O F\n12 4 12 12 4 60 8\ndirect\n0.334541 0.334541 0.009953 Na\n0.334541 0.665459 0.990047 Na\n0.665459 0.665459 0.009953 Na\n0.665459 0.334541 0.990047 Na\n0.990047 0.665459 0.334541 Na\n0.990047 0.334541 0.665459 Na\n0.009953 0.334541 0.334541 Na\n0.009953 0.665459 0.665459 Na\n0.665459 0.990047 0.334541 Na\n0.665459 0.009953 0.665459 Na\n0.334541 0.009953 0.334541 Na\n0.334541 0.990047 0.665459 Na\n0.802175 0.802175 0.802175 Li\n0.802175 0.197825 0.197825 Li\n0.197825 0.197825 0.802175 Li\n0.197825 0.802175 0.197825 Li\n0.684245 0.000000 0.000000 Y\n0.315755 0.000000 0.000000 Y\n0.000000 0.684245 0.000000 Y\n0.000000 0.315755 0.000000 Y\n0.000000 0.000000 0.684245 Y\n0.000000 0.000000 0.315755 Y\n0.500000 0.500000 0.745634 Y\n0.500000 0.500000 0.254366 Y\n0.500000 0.745634 0.500000 Y\n0.500000 0.254366 0.500000 Y\n0.745634 0.500000 0.500000 Y\n0.254366 0.500000 0.500000 Y\n0.484876 0.186250 0.813750 P\n0.484876 0.813750 0.186250 P\n0.515124 0.813750 0.813750 P\n0.515124 0.186250 0.186250 P\n0.813750 0.515124 0.813750 P\n0.813750 0.484876 0.186250 P\n0.186250 0.484876 0.813750 P\n0.186250 0.515124 0.186250 P\n0.813750 0.186250 0.484876 P\n0.813750 0.813750 0.515124 P\n0.186250 0.813750 0.484876 P\n0.186250 0.186250 0.515124 P\n0.882740 0.117260 0.882740 C\n0.882740 0.882740 0.117260 C\n0.117260 0.882740 0.882740 C\n0.117260 0.117260 0.117260 C\n0.145208 0.357832 0.854792 O\n0.145208 0.642168 0.145208 O\n0.854792 0.642168 0.854792 O\n0.854792 0.357832 0.145208 O\n0.500230 0.680548 0.844912 O\n0.500230 0.319452 0.155088 O\n0.499770 0.319452 0.844912 O\n0.499770 0.680548 0.155088 O\n0.499770 0.155088 0.680548 O\n0.499770 0.844912 0.319452 O\n0.500230 0.844912 0.680548 O\n0.500230 0.155088 0.319452 O\n0.844912 0.500230 0.680548 O\n0.844912 0.499770 0.319452 O\n0.155088 0.499770 0.680548 O\n0.155088 0.500230 0.319452 O\n0.680548 0.500230 0.844912 O\n0.680548 0.499770 0.155088 O\n0.319452 0.499770 0.844912 O\n0.319452 0.500230 0.155088 O\n0.357832 0.145208 0.854792 O\n0.357832 0.854792 0.145208 O\n0.642168 0.854792 0.854792 O\n0.642168 0.145208 0.145208 O\n0.883438 0.418504 0.883438 O\n0.883438 0.581496 0.116562 O\n0.116562 0.581496 0.883438 O\n0.116562 0.418504 0.116562 O\n0.581496 0.116562 0.883438 O\n0.581496 0.883438 0.116562 O\n0.418504 0.883438 0.883438 O\n0.418504 0.116562 0.116562 O\n0.155088 0.680548 0.499770 O\n0.155088 0.319452 0.500230 O\n0.844912 0.319452 0.499770 O\n0.844912 0.680548 0.500230 O\n0.680548 0.155088 0.499770 O\n0.680548 0.844912 0.500230 O\n0.319452 0.844912 0.499770 O\n0.319452 0.155088 0.500230 O\n0.854792 0.145208 0.357832 O\n0.854792 0.854792 0.642168 O\n0.145208 0.854792 0.357832 O\n0.145208 0.145208 0.642168 O\n0.883438 0.116562 0.581496 O\n0.883438 0.883438 0.418504 O\n0.116562 0.883438 0.581496 O\n0.116562 0.116562 0.418504 O\n0.836481 0.836481 0.022702 O\n0.836481 0.163519 0.977298 O\n0.163519 0.163519 0.022702 O\n0.163519 0.836481 0.977298 O\n0.977298 0.836481 0.163519 O\n0.977298 0.163519 0.836481 O\n0.022702 0.163519 0.163519 O\n0.022702 0.836481 0.836481 O\n0.836481 0.022702 0.836481 O\n0.836481 0.977298 0.163519 O\n0.163519 0.977298 0.836481 O\n0.163519 0.022702 0.163519 O\n0.617467 0.617467 0.617467 F\n0.617467 0.382533 0.382533 F\n0.382533 0.382533 0.617467 F\n0.382533 0.617467 0.382533 F\n0.611407 0.611407 0.388593 F\n0.611407 0.388593 0.611407 F\n0.388593 0.388593 0.388593 F\n0.388593 0.611407 0.611407 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Na",
"Li",
"Y",
"P",
"C",
"O",
"F"
],
"chemical_system": "C-F-Li-Na-O-P-Y",
"density": 3.3865062829631607,
"density_atomic": 0.07870365104015527,
"volume": 1423.0597757511484,
"volume_molar": 7.651666320953081,
"formula_full": "Na12 Li4 Y12 P12 C4 O60 F8",
"formula_reduced": "Na3LiY3P3CO15F2",
"formula_anonymous": "ABC2D3E3F3G15",
"energy": -866.16600858,
"energy_per_atom": -7.733625076607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -821.25000858,
"band_gap": 4.5183,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.236000Z",
"spacegroup": 215
},
{
"id": "mp-1204104",
"created_at": "2022-09-04T14:46:04.924753Z",
"structure_string": "Si4 Ag4 H64 C28 S12 O12 F12\n1.0\n0.000000 -8.563719 0.000000\n-14.150947 -4.281860 0.000000\n-4.418647 -4.281860 -15.185035\nSi Ag H C S O F\n4 4 64 28 12 12 12\ndirect\n0.286002 0.970514 0.706553 Si\n0.963070 0.529486 0.793447 Si\n0.713998 0.029486 0.293447 Si\n0.036930 0.470514 0.206553 Si\n0.043718 0.250000 0.750000 Ag\n0.956282 0.750000 0.250000 Ag\n0.404014 0.250000 0.750000 Ag\n0.595986 0.750000 0.250000 Ag\n0.330882 0.946870 0.857825 H\n0.135576 0.553130 0.642175 H\n0.669118 0.053130 0.142175 H\n0.864424 0.446870 0.357825 H\n0.247864 0.136113 0.928330 H\n0.312308 0.363887 0.571670 H\n0.752136 0.863887 0.071670 H\n0.687692 0.636113 0.428330 H\n0.032155 0.139096 0.975259 H\n0.146510 0.360904 0.524741 H\n0.967845 0.860904 0.024741 H\n0.853490 0.639096 0.475259 H\n0.179835 0.022860 0.990081 H\n0.192775 0.477140 0.509919 H\n0.820165 0.977140 0.009919 H\n0.807225 0.522860 0.490081 H\n0.627006 0.930972 0.869239 H\n0.427218 0.569028 0.630761 H\n0.372994 0.069028 0.130761 H\n0.572782 0.430972 0.369239 H\n0.700186 0.040854 0.844477 H\n0.585517 0.459146 0.655523 H\n0.299814 0.959146 0.155523 H\n0.414483 0.540854 0.344477 H\n0.512572 0.026171 0.922001 H\n0.460745 0.473829 0.577999 H\n0.487428 0.973829 0.077999 H\n0.539255 0.526171 0.422001 H\n0.304608 0.046593 0.546809 H\n0.898010 0.453407 0.953191 H\n0.695392 0.953407 0.453191 H\n0.101990 0.546593 0.046809 H\n0.201456 0.136249 0.603800 H\n0.941505 0.363751 0.896200 H\n0.798544 0.863751 0.396200 H\n0.058495 0.636249 0.103800 H\n0.422864 0.096278 0.588505 H\n0.107647 0.403722 0.911495 H\n0.577136 0.903722 0.411495 H\n0.892353 0.596278 0.088505 H\n0.582136 0.876965 0.698107 H\n0.157208 0.623035 0.801893 H\n0.417864 0.123035 0.301893 H\n0.842792 0.376965 0.198107 H\n0.444108 0.796882 0.756988 H\n0.997978 0.703118 0.743012 H\n0.555892 0.203118 0.243012 H\n0.002022 0.296882 0.256988 H\n0.471815 0.841719 0.640266 H\n0.953800 0.658281 0.859734 H\n0.528185 0.158281 0.359734 H\n0.046200 0.341719 0.140266 H\n0.076666 0.906224 0.678497 H\n0.661388 0.593776 0.821503 H\n0.923334 0.093776 0.321503 H\n0.338612 0.406224 0.178497 H\n0.066795 0.877055 0.793874 H\n0.737724 0.622945 0.706126 H\n0.933205 0.122945 0.206126 H\n0.262276 0.377055 0.293874 H\n0.977336 0.998424 0.733365 H\n0.709125 0.501576 0.766635 H\n0.022664 0.001576 0.266635 H\n0.290875 0.498424 0.233365 H\n0.301876 0.013679 0.803413 C\n0.118967 0.486321 0.696587 C\n0.698124 0.986321 0.196587 C\n0.881033 0.513679 0.303413 C\n0.147866 0.096861 0.945428 C\n0.190155 0.403139 0.554572 C\n0.852134 0.903139 0.054572 C\n0.809845 0.596861 0.445428 C\n0.589596 0.010421 0.861542 C\n0.461559 0.489579 0.638458 C\n0.410404 0.989579 0.138458 C\n0.538441 0.510421 0.361542 C\n0.839063 0.170484 0.506005 C\n0.515552 0.329516 0.993995 C\n0.160937 0.829516 0.493995 C\n0.484448 0.670484 0.006005 C\n0.306121 0.072545 0.602139 C\n0.980805 0.427455 0.897861 C\n0.693879 0.927455 0.397861 C\n0.019195 0.572545 0.102139 C\n0.462824 0.861307 0.700760 C\n0.024890 0.638693 0.799240 C\n0.537176 0.138693 0.299240 C\n0.975110 0.361307 0.200760 C\n0.082106 0.934892 0.731354 C\n0.748351 0.565108 0.768646 C\n0.917894 0.065108 0.268646 C\n0.251649 0.434892 0.231354 C\n0.105245 0.083372 0.848101 S\n0.036717 0.416628 0.651899 S\n0.894755 0.916628 0.151899 S\n0.963283 0.583372 0.348101 S\n0.482543 0.068497 0.768917 S\n0.319957 0.431503 0.731083 S\n0.517457 0.931503 0.231083 S\n0.680043 0.568497 0.268917 S\n0.788496 0.256535 0.576212 S\n0.621243 0.243465 0.923788 S\n0.211504 0.743465 0.423788 S\n0.378757 0.756535 0.076212 S\n0.606677 0.277115 0.596762 O\n0.480554 0.222885 0.903238 O\n0.393323 0.722885 0.403238 O\n0.519446 0.777115 0.096762 O\n0.869925 0.199013 0.651700 O\n0.720638 0.300987 0.848300 O\n0.130075 0.800987 0.348300 O\n0.279362 0.699013 0.151700 O\n0.858609 0.339555 0.517669 O\n0.715833 0.160445 0.982331 O\n0.141391 0.660445 0.482331 O\n0.284167 0.839555 0.017669 O\n0.764127 0.213748 0.434008 F\n0.411883 0.286252 0.065992 F\n0.235873 0.786252 0.565992 F\n0.588117 0.713748 0.934008 F\n0.786154 0.086102 0.550835 F\n0.423090 0.413898 0.949165 F\n0.213846 0.913898 0.449165 F\n0.576910 0.586102 0.050835 F\n0.005013 0.146005 0.476372 F\n0.627390 0.353995 0.023628 F\n0.994987 0.853995 0.523628 F\n0.372610 0.646005 0.976372 F\n",
"nsites": 136,
"nelements": 7,
"elements": [
"Si",
"Ag",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "Ag-C-F-H-O-S-Si",
"density": 1.578587286203843,
"density_atomic": 0.07390523432276286,
"volume": 1840.1944225770746,
"volume_molar": 8.148463116563283,
"formula_full": "Si4 Ag4 H64 C28 S12 O12 F12",
"formula_reduced": "SiAgH16C7S3(OF)3",
"formula_anonymous": "ABC3D3E3F7G16",
"energy": -717.06395608,
"energy_per_atom": -5.272529088823529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.27595608,
"band_gap": 3.2777000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1893858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.599000Z",
"spacegroup": 15
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
"Na",
"Ca",
"Zr",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
"energy_per_atom": -8.0170228075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.16536845,
"band_gap": 3.7187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
"structure_string": "Na4 Al8 H72 S16 N16 Cl4 O72\n1.0\n-0.000000 0.000000 11.409242\n-9.192133 9.192133 5.704621\n-9.192133 -9.192133 5.704621\nNa Al H S N Cl O\n4 8 72 16 16 4 72\ndirect\n0.125000 0.750000 0.250000 Na\n0.625000 0.750000 0.250000 Na\n0.375000 0.250000 0.750000 Na\n0.875000 0.250000 0.750000 Na\n0.427682 0.250000 0.144636 Al\n0.322318 0.855364 0.750000 Al\n0.177682 0.750000 0.644636 Al\n0.072318 0.355364 0.250000 Al\n0.572318 0.750000 0.855364 Al\n0.677682 0.144636 0.250000 Al\n0.822318 0.250000 0.355364 Al\n0.927682 0.644636 0.750000 Al\n0.894493 0.516857 0.413572 H\n0.324922 0.586428 0.483143 H\n0.911350 0.483143 0.913572 H\n0.808065 0.086428 0.516857 H\n0.105507 0.483143 0.586428 H\n0.675078 0.413572 0.516857 H\n0.088650 0.516857 0.086428 H\n0.191935 0.913572 0.483143 H\n0.394493 0.913572 0.016857 H\n0.824922 0.983143 0.086428 H\n0.411350 0.413572 0.983143 H\n0.308065 0.016857 0.586428 H\n0.605507 0.086428 0.983143 H\n0.175078 0.016857 0.913572 H\n0.588650 0.586428 0.016857 H\n0.691935 0.983143 0.413572 H\n0.906441 0.632953 0.394043 H\n0.433437 0.605957 0.367047 H\n0.039394 0.367047 0.894043 H\n0.800484 0.105957 0.632953 H\n0.093559 0.367047 0.605957 H\n0.566563 0.394043 0.632953 H\n0.960606 0.632953 0.105957 H\n0.199516 0.894043 0.367047 H\n0.406441 0.894043 0.132953 H\n0.933437 0.867047 0.105957 H\n0.539394 0.394043 0.867047 H\n0.300484 0.132953 0.605957 H\n0.593559 0.105957 0.867047 H\n0.066563 0.132953 0.894043 H\n0.460606 0.605957 0.132953 H\n0.699516 0.867047 0.394043 H\n0.750008 0.624310 0.463562 H\n0.337881 0.536438 0.375690 H\n0.874318 0.375690 0.963562 H\n0.713571 0.036438 0.624310 H\n0.249992 0.375690 0.536438 H\n0.662119 0.463562 0.624310 H\n0.125682 0.624310 0.036438 H\n0.286429 0.963562 0.375690 H\n0.250008 0.963562 0.124310 H\n0.837881 0.875690 0.036438 H\n0.374318 0.463562 0.875690 H\n0.213571 0.124310 0.536438 H\n0.749992 0.036438 0.875690 H\n0.162119 0.124310 0.963562 H\n0.625682 0.536438 0.124310 H\n0.786429 0.875690 0.463562 H\n0.871358 0.581017 0.513895 H\n0.466270 0.486105 0.418983 H\n0.952375 0.418983 0.013895 H\n0.885253 0.986105 0.581017 H\n0.128642 0.418983 0.486105 H\n0.533730 0.513895 0.581017 H\n0.047625 0.581017 0.986105 H\n0.114747 0.013895 0.418983 H\n0.371358 0.013895 0.081017 H\n0.966270 0.918983 0.986105 H\n0.452375 0.513895 0.918983 H\n0.385253 0.081017 0.486105 H\n0.628642 0.986105 0.918983 H\n0.033730 0.081017 0.013895 H\n0.547625 0.486105 0.081017 H\n0.614747 0.918983 0.513895 H\n0.250000 0.208622 0.291378 H\n0.250000 0.708622 0.791378 H\n0.958622 0.791378 0.791378 H\n0.041378 0.208622 0.208622 H\n0.750000 0.791378 0.708622 H\n0.750000 0.291378 0.208622 H\n0.458622 0.291378 0.291378 H\n0.541378 0.708622 0.708622 H\n0.262678 0.475460 0.223781 S\n0.461919 0.776219 0.524540 S\n0.238138 0.524540 0.723781 S\n0.986459 0.276219 0.475460 S\n0.737322 0.524540 0.776219 S\n0.538081 0.223781 0.475460 S\n0.761862 0.475460 0.276219 S\n0.013541 0.723781 0.524540 S\n0.762678 0.723781 0.975460 S\n0.961919 0.024540 0.276219 S\n0.738138 0.223781 0.024540 S\n0.486459 0.975460 0.776219 S\n0.237322 0.276219 0.024540 S\n0.038081 0.975460 0.723781 S\n0.261862 0.776219 0.975460 S\n0.513541 0.024540 0.223781 S\n0.855871 0.588509 0.446082 N\n0.390462 0.553918 0.411491 N\n0.944380 0.411491 0.946082 N\n0.801953 0.053918 0.588509 N\n0.144129 0.411491 0.553918 N\n0.609538 0.446082 0.588509 N\n0.055620 0.588509 0.053918 N\n0.198047 0.946082 0.411491 N\n0.355871 0.946082 0.088509 N\n0.890462 0.911491 0.053918 N\n0.444380 0.446082 0.911491 N\n0.301953 0.088509 0.553918 N\n0.644129 0.053918 0.911491 N\n0.109538 0.088509 0.946082 N\n0.555620 0.553918 0.088509 N\n0.698047 0.911491 0.446082 N\n0.875000 0.750000 0.250000 Cl\n0.375000 0.750000 0.250000 Cl\n0.125000 0.250000 0.750000 Cl\n0.625000 0.250000 0.750000 Cl\n0.372798 0.397910 0.138772 O\n0.409480 0.861228 0.602090 O\n0.270708 0.602090 0.638772 O\n0.011570 0.361228 0.397910 O\n0.627202 0.602090 0.861228 O\n0.590520 0.138772 0.397910 O\n0.729292 0.397910 0.361228 O\n0.988430 0.638772 0.602090 O\n0.872798 0.638772 0.897910 O\n0.909480 0.102090 0.361228 O\n0.770708 0.138772 0.102090 O\n0.511570 0.897910 0.861228 O\n0.127202 0.361228 0.102090 O\n0.090520 0.897910 0.638772 O\n0.229292 0.861228 0.897910 O\n0.488430 0.102090 0.138772 O\n0.294397 0.448374 0.317779 O\n0.560550 0.682221 0.551626 O\n0.242771 0.551626 0.817779 O\n0.112176 0.182221 0.448374 O\n0.705603 0.551626 0.682221 O\n0.439450 0.317779 0.448374 O\n0.757229 0.448374 0.182221 O\n0.887824 0.817779 0.551626 O\n0.794397 0.817779 0.948374 O\n0.060550 0.051626 0.182221 O\n0.742771 0.317779 0.051626 O\n0.612176 0.948374 0.682221 O\n0.205603 0.182221 0.051626 O\n0.939450 0.948374 0.817779 O\n0.257229 0.682221 0.948374 O\n0.387824 0.051626 0.317779 O\n0.125832 0.469714 0.243229 O\n0.338775 0.756771 0.530286 O\n0.095546 0.530286 0.743229 O\n0.869061 0.256771 0.469714 O\n0.874168 0.530286 0.756771 O\n0.661225 0.243229 0.469714 O\n0.904454 0.469714 0.256771 O\n0.130939 0.743229 0.530286 O\n0.625832 0.743229 0.969714 O\n0.838775 0.030286 0.256771 O\n0.595546 0.243229 0.030286 O\n0.369061 0.969714 0.756771 O\n0.374168 0.256771 0.030286 O\n0.161225 0.969714 0.743229 O\n0.404454 0.756771 0.969714 O\n0.630939 0.030286 0.243229 O\n0.259855 0.577279 0.183290 O\n0.520424 0.816710 0.422721 O\n0.337134 0.422721 0.683290 O\n0.943145 0.316710 0.577279 O\n0.740145 0.422721 0.816710 O\n0.479576 0.183290 0.577279 O\n0.662866 0.577279 0.316710 O\n0.056855 0.683290 0.422721 O\n0.759855 0.683290 0.077279 O\n0.020424 0.922721 0.316710 O\n0.837134 0.183290 0.922721 O\n0.443145 0.077279 0.816710 O\n0.240145 0.316710 0.922721 O\n0.979576 0.077279 0.683290 O\n0.162866 0.816710 0.077279 O\n0.556855 0.922721 0.183290 O\n0.250000 0.261863 0.238137 O\n0.250000 0.761863 0.738137 O\n0.011863 0.738137 0.738137 O\n0.988137 0.261863 0.261863 O\n0.750000 0.738137 0.761863 O\n0.750000 0.238137 0.261863 O\n0.511863 0.238137 0.238137 O\n0.488137 0.761863 0.761863 O\n",
"nsites": 192,
"nelements": 7,
"elements": [
"Na",
"Al",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-N-Na-O-S",
"density": 2.0767335962899813,
"density_atomic": 0.09958222876789767,
"volume": 1928.0548585381234,
"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
"formula_reduced": "NaAl2H18S4N4ClO18",
"formula_anonymous": "ABC2D4E4F18G18",
"energy": -1135.0134415599998,
"energy_per_atom": -5.911528341458332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1077.31744156,
"band_gap": 5.0684000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"K",
"Hg",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
"density_atomic": 0.054292827414454986,
"volume": 810.420125371577,
"volume_molar": 11.091963794828372,
"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
"formula_anonymous": "ABC2D2E4F6G6",
"energy": -291.4072424,
"energy_per_atom": -6.622891872727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.3272424,
"band_gap": 3.1651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-1227599",
"created_at": "2022-09-04T14:43:38.681543Z",
"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
"formula_anonymous": "ABCDE2F3G9",
"energy": -333.64720125,
"energy_per_atom": -4.63398890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.85120125,
"band_gap": 3.7859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.439000Z",
"spacegroup": 19
},
{
"id": "mp-560359",
"created_at": "2022-09-04T14:43:16.610064Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.573695 0.000000 0.000000\n-2.978974 10.441969 0.000000\n-2.464395 -3.387639 17.834545\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.294747 0.985438 0.144100 Te\n0.705253 0.014562 0.855900 Te\n0.364420 0.129850 0.602512 Te\n0.767434 0.960415 0.138099 Te\n0.627072 0.353538 0.058441 Te\n0.662350 0.373172 0.391488 Te\n0.895566 0.261240 0.618045 Te\n0.104434 0.738760 0.381955 Te\n0.232566 0.039585 0.861901 Te\n0.372928 0.646462 0.941559 Te\n0.337650 0.626828 0.608512 Te\n0.635580 0.870150 0.397488 Te\n0.871336 0.710888 0.622970 Te\n0.128664 0.289112 0.377030 Te\n0.143367 0.456640 0.131352 S\n0.856633 0.543360 0.868648 S\n0.536895 0.373824 0.754137 Xe\n0.463105 0.626176 0.245863 Xe\n0.096558 0.320833 0.040810 Cl\n0.903442 0.679167 0.959190 Cl\n0.873591 0.423799 0.883456 O\n0.360886 0.234851 0.699525 O\n0.676256 0.990664 0.050023 O\n0.903353 0.627437 0.532339 O\n0.126409 0.576201 0.116544 O\n0.828566 0.371007 0.443636 O\n0.171434 0.628993 0.556364 O\n0.730770 0.549268 0.827094 O\n0.269230 0.450732 0.172906 O\n0.020028 0.576829 0.407085 O\n0.979972 0.423171 0.592915 O\n0.587388 0.188152 0.997897 O\n0.555086 0.956210 0.902337 O\n0.639114 0.765149 0.300475 O\n0.096647 0.372563 0.467661 O\n0.323744 0.009336 0.949977 O\n0.444914 0.043790 0.097663 O\n0.412612 0.811848 0.002103 O\n0.942447 0.742813 0.328184 F\n0.448326 0.333355 0.068710 F\n0.319310 0.957693 0.796622 F\n0.133182 0.070915 0.777946 F\n0.057553 0.257187 0.671816 F\n0.462808 0.280603 0.573288 F\n0.602898 0.911682 0.765748 F\n0.833115 0.794229 0.710524 F\n0.139082 0.125866 0.921049 F\n0.767066 0.553650 0.644544 F\n0.387360 0.549342 0.523398 F\n0.204481 0.156547 0.563061 F\n0.230808 0.123646 0.122403 F\n0.190718 0.609025 0.947839 F\n0.022641 0.695286 0.683024 F\n0.866818 0.929085 0.222054 F\n0.420142 0.791840 0.589199 F\n0.332281 0.476458 0.886402 F\n0.864608 0.349672 0.707095 F\n0.860918 0.874134 0.078951 F\n0.902283 0.117609 0.145672 F\n0.034695 0.393736 0.176276 F\n0.360674 0.201247 0.865194 F\n0.303203 0.705072 0.698302 F\n0.274966 0.743211 0.429292 F\n0.282674 0.267446 0.430077 F\n0.366638 0.030873 0.511719 F\n0.633362 0.969127 0.488281 F\n0.496424 0.368604 0.336789 F\n0.166885 0.205771 0.289476 F\n0.696797 0.294928 0.301698 F\n0.551674 0.666645 0.931290 F\n0.639326 0.798753 0.134806 F\n0.232934 0.446350 0.355456 F\n0.717326 0.732554 0.569923 F\n0.918890 0.160460 0.531913 F\n0.397102 0.088318 0.234252 F\n0.475993 0.897306 0.355239 F\n0.097717 0.882391 0.854328 F\n0.725034 0.256789 0.570708 F\n0.398543 0.576197 0.028652 F\n0.680690 0.042307 0.203378 F\n0.818112 0.122941 0.942861 F\n0.667719 0.523542 0.113598 F\n0.266380 0.983578 0.634696 F\n0.847632 0.066842 0.805624 F\n0.349562 0.842782 0.168611 F\n0.769192 0.876354 0.877597 F\n0.965305 0.606264 0.823724 F\n0.135392 0.650328 0.292905 F\n0.612640 0.450658 0.476602 F\n0.181888 0.877059 0.057139 F\n0.537192 0.719397 0.426712 F\n0.661960 0.299087 0.149528 F\n0.579858 0.208160 0.410801 F\n0.650438 0.157218 0.831389 F\n0.029924 0.125082 0.390675 F\n0.271949 0.461386 0.633508 F\n0.977359 0.304714 0.316976 F\n0.081110 0.839540 0.468087 F\n0.809282 0.390975 0.052161 F\n0.524007 0.102694 0.644761 F\n0.733620 0.016422 0.365304 F\n0.728051 0.538614 0.366492 F\n0.186792 0.894740 0.352137 F\n0.813208 0.105260 0.647863 F\n0.601457 0.423803 0.971348 F\n0.338040 0.700913 0.850472 F\n0.152368 0.933158 0.194376 F\n0.795519 0.843453 0.436939 F\n0.970076 0.874918 0.609325 F\n0.503576 0.631396 0.663211 F\n",
"nsites": 112,
"nelements": 7,
"elements": [
"Sb",
"Te",
"S",
"Xe",
"Cl",
"O",
"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.443511483641424,
"density_atomic": 0.056878326539090314,
"volume": 1969.1155984173806,
"volume_molar": 10.587760094983123,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.20528033,
"energy_per_atom": -4.680404288660715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.57528033,
"band_gap": 1.5847000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017598,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.051000Z",
"spacegroup": 2
},
{
"id": "mp-1218785",
"created_at": "2022-09-04T14:43:24.141455Z",
"structure_string": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28\n1.0\n0.000000 5.388002 12.267528\n5.386828 0.000000 12.267528\n5.386828 5.388002 0.000000\nSr Ca Nd Tl Cu Pb O\n8 3 1 2 8 2 28\ndirect\n0.857322 0.857322 0.142678 Sr\n0.857333 0.857333 0.642667 Sr\n0.357333 0.357333 0.142667 Sr\n0.355310 0.355310 0.644690 Sr\n0.644690 0.644690 0.355310 Sr\n0.642667 0.642667 0.857333 Sr\n0.142667 0.142667 0.357333 Sr\n0.142678 0.142678 0.857322 Sr\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.179030 0.682299 0.820970 Cu\n0.179508 0.682835 0.317165 Cu\n0.682835 0.179508 0.820492 Cu\n0.682299 0.179030 0.317701 Cu\n0.820970 0.317701 0.179030 Cu\n0.820492 0.317165 0.682835 Cu\n0.317165 0.820492 0.179508 Cu\n0.317701 0.820970 0.682299 Cu\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.087909 0.586856 0.912091 O\n0.086261 0.584588 0.415412 O\n0.584588 0.086261 0.913739 O\n0.586856 0.087909 0.413144 O\n0.912091 0.413144 0.087909 O\n0.913739 0.415412 0.584588 O\n0.415412 0.913739 0.086261 O\n0.413144 0.912091 0.586856 O\n0.750224 0.750224 0.249776 O\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n0.249776 0.249776 0.750224 O\n0.186927 0.684410 0.064377 O\n0.187484 0.685335 0.563512 O\n0.684410 0.186927 0.064286 O\n0.685335 0.187484 0.563669 O\n0.935623 0.935714 0.813073 O\n0.935714 0.935623 0.315590 O\n0.436488 0.436331 0.812516 O\n0.436331 0.436488 0.314665 O\n0.812516 0.314665 0.436488 O\n0.813073 0.315590 0.935623 O\n0.314665 0.812516 0.436331 O\n0.315590 0.813073 0.935714 O\n0.563512 0.563669 0.187484 O\n0.563669 0.563512 0.685335 O\n0.064377 0.064286 0.186927 O\n0.064286 0.064377 0.684410 O\n",
"nsites": 52,
"nelements": 7,
"elements": [
"Sr",
"Ca",
"Nd",
"Tl",
"Cu",
"Pb",
"O"
],
"chemical_system": "Ca-Cu-Nd-O-Pb-Sr-Tl",
"density": 6.40082901493947,
"density_atomic": 0.07302228739670898,
"volume": 712.1113546813322,
"volume_molar": 8.2469900282409,
"formula_full": "Sr8 Ca3 Nd1 Tl2 Cu8 Pb2 O28",
"formula_reduced": "Sr8Ca3NdTl2Cu8(PbO14)2",
"formula_anonymous": "AB2C2D3E8F8G28",
"energy": -318.17978979,
"energy_per_atom": -6.1188421113461535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.94378979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.898000Z",
"spacegroup": 69
},
{
"id": "mp-1050641",
"created_at": "2022-09-04T14:44:04.196476Z",
"structure_string": "Na6 Bi4 H84 C36 I18 N12 O18\n1.0\n12.889670 -0.097399 3.751332\n5.113313 11.750226 4.410618\n-0.359150 -0.079369 18.953228\nNa Bi H C I N O\n6 4 84 36 18 12 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.000086 0.333590 0.660978 Na\n0.999914 0.666410 0.339022 Na\n0.945175 0.190890 0.837091 Na\n0.054825 0.809110 0.162909 Na\n0.000000 0.000000 0.000000 Na\n0.528062 0.091725 0.724730 Bi\n0.471938 0.908275 0.275270 Bi\n0.352420 0.427638 0.761745 Bi\n0.647580 0.572362 0.238255 Bi\n0.051569 0.311046 0.909641 H\n0.948431 0.688954 0.090359 H\n0.020389 0.224811 0.141389 H\n0.979611 0.775189 0.858611 H\n0.912039 0.225607 0.102477 H\n0.087961 0.774393 0.897523 H\n0.048242 0.111460 0.100458 H\n0.951758 0.888540 0.899542 H\n0.088458 0.349149 0.077312 H\n0.911542 0.650851 0.922688 H\n0.187112 0.300381 0.999364 H\n0.812888 0.699619 0.000636 H\n0.059649 0.422387 0.983963 H\n0.940351 0.577613 0.016037 H\n0.746926 0.007877 0.932526 H\n0.253074 0.992123 0.067474 H\n0.595625 0.301326 0.011692 H\n0.404375 0.698674 0.988308 H\n0.742734 0.223812 0.019328 H\n0.257266 0.776188 0.980672 H\n0.698085 0.304548 0.930465 H\n0.301915 0.695452 0.069535 H\n0.500792 0.206286 0.018943 H\n0.499208 0.793714 0.981057 H\n0.534208 0.144792 0.941303 H\n0.465793 0.855208 0.058697 H\n0.574113 0.056799 0.031054 H\n0.425887 0.943201 0.968946 H\n0.892153 0.044262 0.746969 H\n0.107847 0.955738 0.253031 H\n0.175402 0.929297 0.592619 H\n0.824598 0.070703 0.407381 H\n0.112847 0.079492 0.583815 H\n0.887153 0.920508 0.416185 H\n0.191923 0.988321 0.658547 H\n0.808077 0.011679 0.341453 H\n0.064515 0.843831 0.632703 H\n0.935485 0.156169 0.367297 H\n0.002326 0.837120 0.727580 H\n0.997674 0.162880 0.272420 H\n0.917771 0.927148 0.654878 H\n0.082229 0.072852 0.345122 H\n0.700739 0.446703 0.750197 H\n0.299261 0.553297 0.249803 H\n0.745005 0.600297 0.890158 H\n0.254995 0.399703 0.109842 H\n0.823655 0.450045 0.905932 H\n0.176345 0.549955 0.094068 H\n0.865385 0.540773 0.824605 H\n0.134615 0.459227 0.175395 H\n0.585072 0.662964 0.856101 H\n0.414928 0.337036 0.143899 H\n0.577462 0.648805 0.768069 H\n0.422538 0.351195 0.231931 H\n0.543904 0.556468 0.851992 H\n0.456096 0.443532 0.148008 H\n0.266912 0.194100 0.581541 H\n0.733088 0.805900 0.418459 H\n0.322594 0.273939 0.350434 H\n0.677406 0.726061 0.649566 H\n0.193339 0.258071 0.389588 H\n0.806661 0.741929 0.610412 H\n0.205911 0.383665 0.390069 H\n0.794089 0.616335 0.609931 H\n0.458695 0.167701 0.412170 H\n0.541305 0.832299 0.587830 H\n0.450060 0.195525 0.499801 H\n0.549940 0.804475 0.500199 H\n0.428007 0.076221 0.496740 H\n0.571993 0.923779 0.503260 H\n0.688113 0.501767 0.591488 H\n0.311887 0.498233 0.408512 H\n0.835532 0.242083 0.480376 H\n0.164468 0.757917 0.519624 H\n0.912007 0.329860 0.460859 H\n0.087993 0.670140 0.539141 H\n0.913185 0.229500 0.548575 H\n0.086815 0.770500 0.451425 H\n0.656112 0.326024 0.500498 H\n0.343888 0.673976 0.499502 H\n0.598763 0.374552 0.585047 H\n0.401237 0.625448 0.414953 H\n0.602847 0.473525 0.496329 H\n0.397153 0.526475 0.503671 H\n0.023836 0.256873 0.960774 C\n0.976164 0.743127 0.039226 C\n0.002905 0.203211 0.096268 C\n0.997095 0.796789 0.903732 C\n0.097200 0.338682 0.020796 C\n0.902800 0.661318 0.979204 C\n0.761605 0.076963 0.941238 C\n0.238395 0.923037 0.058762 C\n0.677502 0.251016 0.984276 C\n0.322498 0.748984 0.015724 C\n0.564017 0.138761 0.991809 C\n0.435984 0.861239 0.008191 C\n0.966998 0.060122 0.713655 C\n0.033002 0.939878 0.286345 C\n0.133698 0.996523 0.623629 C\n0.866302 0.003477 0.376371 C\n0.001442 0.894057 0.671587 C\n0.998558 0.105943 0.328413 C\n0.761429 0.445098 0.780746 C\n0.238571 0.554902 0.219254 C\n0.792503 0.528917 0.863081 C\n0.207497 0.471082 0.136919 C\n0.599502 0.601665 0.824417 C\n0.400498 0.398335 0.175583 C\n0.223942 0.245991 0.531777 C\n0.776058 0.754009 0.468223 C\n0.250964 0.291762 0.395230 C\n0.749036 0.708238 0.604770 C\n0.414124 0.164860 0.469576 C\n0.585876 0.835140 0.530424 C\n0.770049 0.439907 0.570418 C\n0.229951 0.560093 0.429582 C\n0.861351 0.288923 0.504568 C\n0.138649 0.711077 0.495432 C\n0.647531 0.388323 0.529311 C\n0.352469 0.611677 0.470689 C\n0.690553 0.044121 0.587894 I\n0.309447 0.955879 0.412106 I\n0.680585 0.894739 0.827812 I\n0.319415 0.105261 0.172188 I\n0.398015 0.969714 0.711644 I\n0.601985 0.030286 0.288356 I\n0.607698 0.266010 0.760159 I\n0.392302 0.733990 0.239841 I\n0.370503 0.329455 0.627254 I\n0.629497 0.670545 0.372746 I\n0.327091 0.194985 0.860477 I\n0.672909 0.805015 0.139523 I\n0.396492 0.630327 0.673167 I\n0.603508 0.369673 0.326833 I\n0.321176 0.486943 0.909887 I\n0.678824 0.513057 0.090113 I\n0.083155 0.532514 0.729033 I\n0.916845 0.467486 0.270967 I\n0.671074 0.152900 0.972062 N\n0.328926 0.847100 0.027938 N\n0.039440 0.267108 0.024363 N\n0.960560 0.732892 0.975637 N\n0.031466 0.986488 0.670354 N\n0.968534 0.013512 0.329646 N\n0.718660 0.523288 0.821246 N\n0.281340 0.476712 0.178754 N\n0.293756 0.235681 0.467192 N\n0.706244 0.764319 0.532808 N\n0.760103 0.373748 0.535966 N\n0.239897 0.626251 0.464034 N\n0.857691 0.080576 0.922494 O\n0.142309 0.919424 0.077506 O\n0.981034 0.192783 0.957561 O\n0.018966 0.807217 0.042439 O\n0.986659 0.140369 0.717897 O\n0.013342 0.859631 0.282103 O\n0.861781 0.373823 0.777419 O\n0.138219 0.626177 0.222581 O\n0.120005 0.306246 0.537766 O\n0.879995 0.693754 0.462234 O\n0.862289 0.434618 0.579028 O\n0.137711 0.565382 0.420972 O\n0.143199 0.046547 0.858755 O\n0.856801 0.953453 0.141245 O\n0.170181 0.119770 0.806794 O\n0.829819 0.880230 0.193206 O\n0.060242 0.474041 0.657707 O\n0.939758 0.525959 0.342293 O\n",
"nsites": 178,
"nelements": 7,
"elements": [
"Na",
"Bi",
"H",
"C",
"I",
"N",
"O"
],
"chemical_system": "Bi-C-H-I-N-Na-O",
"density": 2.42365138892945,
"density_atomic": 0.06140038505931546,
"volume": 2899.0046207046457,
"volume_molar": 9.807985331333587,
"formula_full": "Na6 Bi4 H84 C36 I18 N12 O18",
"formula_reduced": "Na3Bi2H42C18I9(N2O3)3",
"formula_anonymous": "A2B3C6D9E9F18G42",
"energy": -924.12129091,
"energy_per_atom": -5.1916926455617975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -921.22329091,
"band_gap": 0.0442,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.590000Z",
"spacegroup": 2
},
{
"id": "mp-733747",
"created_at": "2022-09-04T14:44:10.596588Z",
"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
"nsites": 86,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.793902594712495,
"density_atomic": 0.0788710281514636,
"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
"energy_per_atom": -6.409883403604652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.45797271,
"band_gap": 2.0845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
},
{
"id": "mp-1195233",
"created_at": "2022-09-04T14:42:51.771586Z",
"structure_string": "Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n",
"nsites": 94,
"nelements": 7,
"elements": [
"Al",
"Zn",
"B",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-B-C-H-N-O-Zn",
"density": 1.7287505848315758,
"density_atomic": 0.10714305644804276,
"volume": 877.3317013369293,
"volume_molar": 5.6206542538949655,
"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
"formula_reduced": "AlZnB5H20C5(NO2)5",
"formula_anonymous": "ABC5D5E5F10G20",
"energy": -600.6539572500001,
"energy_per_atom": -6.3899357154255325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.30395725,
"band_gap": 4.5107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005527,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.991000Z",
"spacegroup": 1
}
]
}