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=energy_uncorrected&page=144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=142",
"results": [
{
"id": "mp-1200565",
"created_at": "2022-09-04T14:44:56.727268Z",
"structure_string": "Pu8 P16 H32 C8 O56\n1.0\n8.796022 0.000000 0.000000\n0.000000 11.418462 0.000000\n0.000000 0.000000 13.863695\nPu P H C O\n8 16 32 8 56\ndirect\n0.338233 0.274827 0.646963 Pu\n0.838233 0.225173 0.353037 Pu\n0.661767 0.774827 0.853037 Pu\n0.161767 0.725173 0.146963 Pu\n0.661767 0.725173 0.353037 Pu\n0.161767 0.774827 0.646963 Pu\n0.338233 0.225173 0.146963 Pu\n0.838233 0.274827 0.853037 Pu\n0.000378 0.474365 0.674582 P\n0.500378 0.025635 0.325418 P\n0.999622 0.974365 0.825418 P\n0.499622 0.525635 0.174582 P\n0.999622 0.525635 0.325418 P\n0.499622 0.974365 0.674582 P\n0.000378 0.025635 0.174582 P\n0.500378 0.474365 0.825418 P\n0.752689 0.306007 0.597508 P\n0.252689 0.193993 0.402492 P\n0.247311 0.806007 0.902492 P\n0.747311 0.693993 0.097508 P\n0.247311 0.693993 0.402492 P\n0.747311 0.806007 0.597508 P\n0.752689 0.193993 0.097508 P\n0.252689 0.306007 0.902492 P\n0.751417 0.512975 0.622310 H\n0.251417 0.987025 0.377690 H\n0.248583 0.012975 0.877690 H\n0.748583 0.487025 0.122310 H\n0.248583 0.487025 0.377690 H\n0.748583 0.012975 0.622310 H\n0.751417 0.987025 0.122310 H\n0.251417 0.512975 0.877690 H\n0.864852 0.475697 0.522045 H\n0.364852 0.024303 0.477955 H\n0.135148 0.975697 0.977955 H\n0.635148 0.524303 0.022045 H\n0.135148 0.524303 0.477955 H\n0.635148 0.975697 0.522045 H\n0.864852 0.024303 0.022045 H\n0.364852 0.475697 0.977955 H\n0.100886 0.072252 0.646273 H\n0.600886 0.427748 0.353727 H\n0.899114 0.572252 0.853727 H\n0.399114 0.927748 0.146273 H\n0.899114 0.927748 0.353727 H\n0.399114 0.572252 0.646273 H\n0.100886 0.427748 0.146273 H\n0.600886 0.072252 0.853727 H\n0.079230 0.153673 0.549153 H\n0.579230 0.346327 0.450847 H\n0.920770 0.653673 0.950847 H\n0.420770 0.846327 0.049153 H\n0.920770 0.846327 0.450847 H\n0.420770 0.653673 0.549153 H\n0.079230 0.346327 0.049153 H\n0.579230 0.153673 0.950847 H\n0.838066 0.450885 0.596635 C\n0.338066 0.049115 0.403365 C\n0.161934 0.950885 0.903365 C\n0.661934 0.549115 0.096635 C\n0.161934 0.549115 0.403365 C\n0.661934 0.950885 0.596635 C\n0.838066 0.049115 0.096635 C\n0.338066 0.450885 0.903365 C\n0.947427 0.447322 0.778404 O\n0.447427 0.052678 0.221596 O\n0.052573 0.947322 0.721596 O\n0.552573 0.552678 0.278404 O\n0.052573 0.552678 0.221596 O\n0.552573 0.947322 0.778404 O\n0.947427 0.052678 0.278404 O\n0.447427 0.447322 0.721596 O\n0.043818 0.605466 0.665258 O\n0.543818 0.894534 0.334742 O\n0.956182 0.105466 0.834742 O\n0.456182 0.394534 0.165258 O\n0.956182 0.394534 0.334742 O\n0.456182 0.105466 0.665258 O\n0.043818 0.894534 0.165258 O\n0.543818 0.605466 0.834742 O\n0.135012 0.397882 0.640549 O\n0.635012 0.102118 0.359451 O\n0.864988 0.897882 0.859451 O\n0.364988 0.602118 0.140549 O\n0.864988 0.602118 0.359451 O\n0.364988 0.897882 0.640549 O\n0.135012 0.102118 0.140549 O\n0.635012 0.397882 0.859451 O\n0.782666 0.250753 0.698258 O\n0.282666 0.249247 0.301742 O\n0.217334 0.750753 0.801742 O\n0.717334 0.749247 0.198258 O\n0.217334 0.749247 0.301742 O\n0.717334 0.750753 0.698258 O\n0.782666 0.249247 0.198258 O\n0.282666 0.250753 0.801742 O\n0.826397 0.230394 0.517498 O\n0.326397 0.269606 0.482502 O\n0.173603 0.730394 0.982502 O\n0.673603 0.769606 0.017498 O\n0.173603 0.769606 0.482502 O\n0.673603 0.730394 0.517498 O\n0.826397 0.269606 0.017498 O\n0.326397 0.230394 0.982502 O\n0.581788 0.320167 0.578103 O\n0.081788 0.179833 0.421897 O\n0.418212 0.820167 0.921897 O\n0.918212 0.679833 0.078103 O\n0.418212 0.679833 0.421897 O\n0.918212 0.820167 0.578103 O\n0.581788 0.179833 0.078103 O\n0.081788 0.320167 0.921897 O\n0.134499 0.143872 0.611550 O\n0.634499 0.356128 0.388450 O\n0.865501 0.643872 0.888450 O\n0.365501 0.856128 0.111550 O\n0.865501 0.856128 0.388450 O\n0.365501 0.643872 0.611550 O\n0.134499 0.356128 0.111550 O\n0.634499 0.143872 0.888450 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Pu",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-P-Pu",
"density": 4.140394041132041,
"density_atomic": 0.08618036573582462,
"volume": 1392.4285302738833,
"volume_molar": 6.987833839624372,
"formula_full": "Pu8 P16 H32 C8 O56",
"formula_reduced": "PuP2H4CO7",
"formula_anonymous": "ABC2D4E7",
"energy": -902.22429871,
"energy_per_atom": -7.518535822583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.75229871,
"band_gap": 0.1335999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.1798218,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.077000Z",
"spacegroup": 61
},
{
"id": "mp-1173868",
"created_at": "2022-09-04T14:41:16.497697Z",
"structure_string": "Na12 Mg5 Al2 Si29 O72\n1.0\n5.038668 0.000000 -1.780785\n0.000000 8.717606 0.000000\n2.597125 0.000000 27.809622\nNa Mg Al Si O\n12 5 2 29 72\ndirect\n0.000000 0.540111 0.750000 Na\n0.000153 0.538042 0.416688 Na\n0.497350 0.044635 0.916172 Na\n0.500000 0.957014 0.750000 Na\n0.999847 0.538042 0.083312 Na\n0.502650 0.044635 0.583828 Na\n0.499812 0.954111 0.416709 Na\n0.003030 0.460558 0.917553 Na\n0.500000 0.045791 0.250000 Na\n0.500188 0.954111 0.083291 Na\n0.996970 0.460558 0.582447 Na\n0.000000 0.461841 0.250000 Na\n0.500862 0.654006 0.917231 Mg\n0.499138 0.654006 0.582769 Mg\n0.499834 0.346179 0.416644 Mg\n0.500000 0.653688 0.250000 Mg\n0.500166 0.346179 0.083356 Mg\n0.000000 0.154832 0.750000 Al\n0.500000 0.346929 0.750000 Al\n0.185071 0.150746 0.985008 Si\n0.184632 0.845615 0.818958 Si\n0.305930 0.336747 0.846497 Si\n0.000054 0.152887 0.416739 Si\n0.190461 0.154103 0.651611 Si\n0.302116 0.662495 0.680054 Si\n0.184829 0.848554 0.485236 Si\n0.297988 0.332904 0.512627 Si\n0.999946 0.152887 0.083261 Si\n0.184731 0.151269 0.318314 Si\n0.702012 0.332904 0.987373 Si\n0.298083 0.666584 0.345900 Si\n0.184595 0.848657 0.151595 Si\n0.697884 0.662495 0.819946 Si\n0.298013 0.333389 0.179217 Si\n0.809539 0.154103 0.848389 Si\n0.694070 0.336747 0.653503 Si\n0.297547 0.666364 0.012662 Si\n0.815368 0.845615 0.681042 Si\n0.000433 0.845916 0.916336 Si\n0.702453 0.666364 0.487338 Si\n0.814929 0.150746 0.514992 Si\n0.701987 0.333389 0.320783 Si\n0.815405 0.848657 0.348405 Si\n0.999567 0.845916 0.583664 Si\n0.701917 0.666584 0.154100 Si\n0.815269 0.151269 0.181686 Si\n0.815171 0.848554 0.014764 Si\n0.000000 0.847033 0.250000 Si\n0.087861 0.240694 0.868406 O\n0.178892 0.984273 0.958217 O\n0.196871 0.692262 0.952284 O\n0.088657 0.754275 0.703942 O\n0.240171 0.838587 0.879936 O\n0.179075 0.013393 0.795250 O\n0.233565 0.320101 0.785417 O\n0.310114 0.506079 0.867639 O\n0.423749 0.239916 0.969322 O\n0.089700 0.237739 0.537506 O\n0.266838 0.171423 0.712256 O\n0.179293 0.984328 0.626068 O\n0.201841 0.688155 0.619556 O\n0.322270 0.491969 0.703528 O\n0.420656 0.754005 0.802158 O\n0.091074 0.762200 0.371018 O\n0.240441 0.842386 0.546344 O\n0.179903 0.015329 0.458755 O\n0.199215 0.306314 0.452106 O\n0.309774 0.503608 0.532743 O\n0.419557 0.243277 0.632283 O\n0.580443 0.243277 0.867717 O\n0.090844 0.237811 0.204311 O\n0.240410 0.156557 0.379238 O\n0.690226 0.503608 0.967257 O\n0.179720 0.984520 0.291808 O\n0.199110 0.693186 0.285412 O\n0.310561 0.496230 0.366432 O\n0.759559 0.842386 0.953656 O\n0.424694 0.760042 0.469779 O\n0.579344 0.754005 0.697842 O\n0.090578 0.762343 0.037686 O\n0.240340 0.843272 0.212512 O\n0.677730 0.491969 0.796472 O\n0.179473 0.015399 0.125065 O\n0.199041 0.306765 0.118721 O\n0.798159 0.688155 0.880444 O\n0.820707 0.984328 0.873932 O\n0.310669 0.503700 0.199760 O\n0.733162 0.171423 0.787744 O\n0.910300 0.237739 0.962494 O\n0.424222 0.240084 0.302803 O\n0.576251 0.239916 0.530678 O\n0.240753 0.156352 0.045900 O\n0.689886 0.506079 0.632361 O\n0.766435 0.320101 0.714583 O\n0.820925 0.013393 0.704750 O\n0.310849 0.496208 0.033286 O\n0.759829 0.838587 0.620064 O\n0.911343 0.754275 0.796058 O\n0.424138 0.759837 0.136095 O\n0.575862 0.759837 0.363905 O\n0.689151 0.496208 0.466714 O\n0.803129 0.692262 0.547716 O\n0.821108 0.984273 0.541783 O\n0.759247 0.156352 0.454100 O\n0.912139 0.240694 0.631594 O\n0.575778 0.240084 0.197197 O\n0.689331 0.503700 0.300240 O\n0.800959 0.306765 0.381279 O\n0.820527 0.015399 0.374935 O\n0.759660 0.843272 0.287488 O\n0.909422 0.762343 0.462314 O\n0.575306 0.760042 0.030221 O\n0.689439 0.496230 0.133568 O\n0.800890 0.693186 0.214588 O\n0.820280 0.984520 0.208192 O\n0.759590 0.156557 0.120762 O\n0.909156 0.237811 0.295689 O\n0.800785 0.306314 0.047894 O\n0.820097 0.015329 0.041245 O\n0.908926 0.762200 0.128982 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Mg-Na-O-Si",
"density": 3.18169708347937,
"density_atomic": 0.09509776632381746,
"volume": 1261.8592911150818,
"volume_molar": 6.332578558674033,
"formula_full": "Na12 Mg5 Al2 Si29 O72",
"formula_reduced": "Na12Mg5Al2Si29O72",
"formula_anonymous": "A2B5C12D29E72",
"energy": -913.20308321,
"energy_per_atom": -7.6100256934166675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.73908321,
"band_gap": 4.8614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.628000Z",
"spacegroup": 3
},
{
"id": "mp-556641",
"created_at": "2022-09-04T14:45:13.703774Z",
"structure_string": "Na16 Li8 Al8 P16 H16 O72\n1.0\n7.031867 0.000000 0.000000\n0.000000 14.208609 0.000000\n0.000000 0.000000 14.247314\nNa Li Al P H O\n16 8 8 16 16 72\ndirect\n0.958733 0.000000 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.250000 0.753593 Na\n0.500000 0.000000 0.500000 Na\n0.041267 0.500000 0.250000 Na\n0.000000 0.750000 0.246407 Na\n0.041267 0.000000 0.750000 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.250000 0.479287 Na\n0.500000 0.750000 0.020713 Na\n0.500000 0.750000 0.520713 Na\n0.000000 0.750000 0.746407 Na\n0.000000 0.250000 0.253593 Na\n0.500000 0.500000 0.500000 Na\n0.958733 0.500000 0.750000 Na\n0.500000 0.250000 0.979287 Na\n0.260037 0.125788 0.125824 Li\n0.260037 0.874212 0.374176 Li\n0.260037 0.374212 0.625824 Li\n0.739963 0.874212 0.874176 Li\n0.739963 0.125788 0.625824 Li\n0.260037 0.625788 0.874176 Li\n0.739963 0.625788 0.374176 Li\n0.739963 0.374212 0.125824 Li\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.250000 0.498902 Al\n0.000000 0.750000 0.501098 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.250000 0.998902 Al\n0.000000 0.750000 0.001098 Al\n0.000000 0.000000 0.500000 Al\n0.278110 0.870316 0.868092 P\n0.261111 0.379056 0.856488 P\n0.721890 0.370316 0.631908 P\n0.721890 0.870316 0.368092 P\n0.261111 0.879056 0.143512 P\n0.738889 0.879056 0.643512 P\n0.261111 0.120944 0.356488 P\n0.721890 0.629684 0.868092 P\n0.278110 0.370316 0.131908 P\n0.721890 0.129684 0.131908 P\n0.738889 0.120944 0.856488 P\n0.278110 0.629684 0.368092 P\n0.278110 0.129684 0.631908 P\n0.738889 0.379056 0.356488 P\n0.261111 0.620944 0.643512 P\n0.738889 0.620944 0.143512 P\n0.589444 0.126432 0.296784 H\n0.410556 0.126432 0.796784 H\n0.199331 0.125393 0.940279 H\n0.800669 0.125393 0.440279 H\n0.800669 0.625393 0.559721 H\n0.800669 0.874607 0.059721 H\n0.410556 0.373568 0.296784 H\n0.410556 0.626432 0.203216 H\n0.199331 0.374607 0.440279 H\n0.589444 0.626432 0.703216 H\n0.410556 0.873568 0.703216 H\n0.589444 0.373568 0.796784 H\n0.199331 0.874607 0.559721 H\n0.589444 0.873568 0.203216 H\n0.800669 0.374607 0.940279 H\n0.199331 0.625393 0.059721 H\n0.194704 0.469071 0.910354 O\n0.837858 0.458492 0.599408 O\n0.479179 0.628589 0.408312 O\n0.886584 0.124734 0.494196 O\n0.171589 0.279707 0.098675 O\n0.828411 0.220293 0.098675 O\n0.515914 0.876709 0.637001 O\n0.185054 0.211134 0.407194 O\n0.805296 0.030929 0.910354 O\n0.484086 0.623291 0.637001 O\n0.275128 0.629528 0.258675 O\n0.162142 0.458492 0.099408 O\n0.484086 0.876709 0.137001 O\n0.515914 0.623291 0.137001 O\n0.814946 0.711134 0.092806 O\n0.162142 0.958492 0.900592 O\n0.808845 0.118964 0.755338 O\n0.185054 0.711134 0.592806 O\n0.886584 0.875266 0.005804 O\n0.484086 0.376709 0.862999 O\n0.479179 0.871411 0.908312 O\n0.191155 0.381036 0.755338 O\n0.171589 0.720293 0.401325 O\n0.520821 0.871411 0.408312 O\n0.886584 0.624734 0.505804 O\n0.808845 0.381036 0.255338 O\n0.520821 0.128589 0.091688 O\n0.113416 0.375266 0.494196 O\n0.275128 0.870472 0.758675 O\n0.194704 0.530929 0.589646 O\n0.805296 0.969071 0.589646 O\n0.828411 0.279707 0.598675 O\n0.113416 0.124734 0.994196 O\n0.520821 0.628589 0.908312 O\n0.828411 0.720293 0.901325 O\n0.837858 0.958492 0.400592 O\n0.724872 0.629528 0.758675 O\n0.724872 0.129528 0.241325 O\n0.479179 0.128589 0.591688 O\n0.479179 0.371411 0.091688 O\n0.837858 0.041508 0.099408 O\n0.515914 0.123291 0.862999 O\n0.194704 0.030929 0.410354 O\n0.275128 0.129528 0.741325 O\n0.275128 0.370472 0.241325 O\n0.484086 0.123291 0.362999 O\n0.113416 0.624734 0.005804 O\n0.162142 0.041508 0.599408 O\n0.837858 0.541508 0.900592 O\n0.808845 0.881036 0.744662 O\n0.886584 0.375266 0.994196 O\n0.515914 0.376709 0.362999 O\n0.194704 0.969071 0.089646 O\n0.185054 0.788866 0.092806 O\n0.724872 0.870472 0.258675 O\n0.828411 0.779707 0.401325 O\n0.185054 0.288866 0.907194 O\n0.724872 0.370472 0.741325 O\n0.113416 0.875266 0.505804 O\n0.814946 0.788866 0.592806 O\n0.805296 0.469071 0.410354 O\n0.171589 0.779707 0.901325 O\n0.814946 0.211134 0.907194 O\n0.191155 0.618964 0.744662 O\n0.191155 0.881036 0.244662 O\n0.805296 0.530929 0.089646 O\n0.814946 0.288866 0.407194 O\n0.171589 0.220293 0.598675 O\n0.162142 0.541508 0.400592 O\n0.191155 0.118964 0.255338 O\n0.520821 0.371411 0.591688 O\n0.808845 0.618964 0.244662 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Na",
"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Li-Na-O-P",
"density": 2.6863668575260817,
"density_atomic": 0.09553966215813492,
"volume": 1423.4925781388688,
"volume_molar": 6.303288732623212,
"formula_full": "Na16 Li8 Al8 P16 H16 O72",
"formula_reduced": "Na2LiAlP2H2O9",
"formula_anonymous": "ABC2D2E2F9",
"energy": -913.15360046,
"energy_per_atom": -6.714364709264706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.68960046,
"band_gap": 5.2826,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.406000Z",
"spacegroup": 54
},
{
"id": "mp-728935",
"created_at": "2022-09-04T14:46:03.862279Z",
"structure_string": "Os12 C48 O48\n1.0\n9.457935 0.000000 0.000000\n0.000000 13.132299 0.000000\n0.000000 1.948947 17.666952\nOs C O\n12 48 48\ndirect\n0.745103 0.187845 0.281210 Os\n0.245103 0.812155 0.218790 Os\n0.254897 0.812155 0.718790 Os\n0.754897 0.187845 0.781210 Os\n0.874670 0.275001 0.403660 Os\n0.374670 0.724999 0.096340 Os\n0.125330 0.724999 0.596340 Os\n0.625330 0.275001 0.903660 Os\n0.495948 0.256968 0.349922 Os\n0.995948 0.743032 0.150078 Os\n0.504052 0.743032 0.650078 Os\n0.004052 0.256968 0.849922 Os\n0.627120 0.137647 0.204644 C\n0.127120 0.862353 0.295356 C\n0.372880 0.862353 0.795356 C\n0.872880 0.137647 0.704644 C\n0.931842 0.152685 0.249760 C\n0.431842 0.847315 0.250240 C\n0.068158 0.847315 0.750240 C\n0.568158 0.152685 0.749760 C\n0.727150 0.064929 0.353459 C\n0.227150 0.935071 0.146541 C\n0.272850 0.935071 0.646541 C\n0.772850 0.064929 0.853459 C\n0.757650 0.325955 0.228812 C\n0.257650 0.674045 0.271188 C\n0.242350 0.674045 0.771188 C\n0.742350 0.325955 0.728812 C\n0.912840 0.343868 0.491387 C\n0.412840 0.656132 0.008613 C\n0.087160 0.656132 0.508613 C\n0.587160 0.343868 0.991387 C\n0.991253 0.360007 0.339748 C\n0.491253 0.639993 0.160252 C\n0.008747 0.639993 0.660252 C\n0.508747 0.360007 0.839748 C\n0.985688 0.160904 0.436912 C\n0.485688 0.839096 0.063088 C\n0.014312 0.839096 0.563088 C\n0.514312 0.160904 0.936912 C\n0.362499 0.312847 0.415477 C\n0.862499 0.687153 0.084523 C\n0.637501 0.687153 0.584523 C\n0.137501 0.312847 0.915477 C\n0.425438 0.332429 0.262731 C\n0.925438 0.667571 0.237269 C\n0.574562 0.667571 0.737269 C\n0.074562 0.332429 0.762731 C\n0.408554 0.129197 0.355055 C\n0.908554 0.870803 0.144945 C\n0.591446 0.870803 0.644945 C\n0.091446 0.129197 0.855055 C\n0.603283 0.190401 0.554773 C\n0.103283 0.809599 0.945227 C\n0.396717 0.809599 0.445227 C\n0.896717 0.190401 0.054773 C\n0.628432 0.511985 0.400998 C\n0.128432 0.488015 0.099002 C\n0.371568 0.488015 0.599002 C\n0.871568 0.511985 0.900998 C\n0.555208 0.109080 0.158190 O\n0.055208 0.890920 0.341810 O\n0.444792 0.890920 0.841810 O\n0.944792 0.109080 0.658190 O\n0.045530 0.132635 0.231512 O\n0.545530 0.867365 0.268488 O\n0.954470 0.867365 0.768488 O\n0.454470 0.132635 0.731512 O\n0.718555 0.990297 0.394812 O\n0.218555 0.009703 0.105188 O\n0.281445 0.009703 0.605188 O\n0.781445 0.990297 0.894812 O\n0.771340 0.405679 0.194088 O\n0.271340 0.594321 0.305912 O\n0.228660 0.594321 0.805912 O\n0.728660 0.405679 0.694088 O\n0.930915 0.386090 0.544939 O\n0.430915 0.613910 0.955061 O\n0.069085 0.613910 0.455061 O\n0.569085 0.386090 0.044939 O\n0.077003 0.403701 0.301170 O\n0.577003 0.596299 0.198830 O\n0.922997 0.596299 0.698830 O\n0.422997 0.403701 0.801170 O\n0.069766 0.097267 0.453473 O\n0.569766 0.902733 0.046527 O\n0.930234 0.902733 0.546527 O\n0.430234 0.097267 0.953473 O\n0.284963 0.348071 0.456614 O\n0.784963 0.651929 0.043386 O\n0.715037 0.651929 0.543386 O\n0.215037 0.348071 0.956614 O\n0.370963 0.370482 0.207623 O\n0.870963 0.629518 0.292377 O\n0.629037 0.629518 0.792377 O\n0.129037 0.370482 0.707623 O\n0.345550 0.053086 0.352078 O\n0.845550 0.946914 0.147922 O\n0.654450 0.946914 0.647922 O\n0.154450 0.053086 0.852078 O\n0.636709 0.202105 0.492098 O\n0.136709 0.797895 0.007902 O\n0.363291 0.797895 0.507902 O\n0.863291 0.202105 0.992098 O\n0.649863 0.430064 0.386605 O\n0.149863 0.569936 0.113395 O\n0.350137 0.569936 0.613395 O\n0.850137 0.430064 0.886605 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Os",
"C",
"O"
],
"chemical_system": "C-O-Os",
"density": 2.744904554750697,
"density_atomic": 0.049218122073705135,
"volume": 2194.3137090494392,
"volume_molar": 12.235616692123529,
"formula_full": "Os12 C48 O48",
"formula_reduced": "Os(CO)4",
"formula_anonymous": "AB4C4",
"energy": -896.32956739,
"energy_per_atom": -8.299347846203704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.35356739,
"band_gap": 0.5901,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0032393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.823000Z",
"spacegroup": 14
},
{
"id": "mp-559956",
"created_at": "2022-09-04T14:41:53.825044Z",
"structure_string": "Pr40 O72\n1.0\n20.298629 0.000000 0.000000\n0.000000 6.948473 0.000000\n0.000000 2.564075 13.167841\nPr O\n40 72\ndirect\n0.105597 0.870833 0.877088 Pr\n0.505974 0.121560 0.129803 Pr\n0.397872 0.089675 0.618769 Pr\n0.897872 0.910325 0.881231 Pr\n0.704573 0.616008 0.621150 Pr\n0.508959 0.639084 0.616949 Pr\n0.602128 0.910325 0.381231 Pr\n0.801655 0.115397 0.642951 Pr\n0.991041 0.639084 0.116949 Pr\n0.394403 0.870833 0.377088 Pr\n0.800035 0.836342 0.369080 Pr\n0.008959 0.360916 0.883051 Pr\n0.587888 0.387102 0.865640 Pr\n0.912112 0.387102 0.365640 Pr\n0.102128 0.089675 0.118769 Pr\n0.494026 0.878440 0.870197 Pr\n0.300035 0.163658 0.130920 Pr\n0.398382 0.367106 0.893016 Pr\n0.005974 0.878440 0.370197 Pr\n0.795427 0.616008 0.121150 Pr\n0.101618 0.367106 0.393016 Pr\n0.698345 0.115397 0.142951 Pr\n0.894403 0.129167 0.122912 Pr\n0.198345 0.884603 0.357049 Pr\n0.412112 0.612898 0.134360 Pr\n0.601618 0.632894 0.106984 Pr\n0.491041 0.360916 0.383051 Pr\n0.301655 0.884603 0.857049 Pr\n0.605597 0.129167 0.622912 Pr\n0.898382 0.632894 0.606984 Pr\n0.199730 0.627983 0.123063 Pr\n0.199965 0.163658 0.630920 Pr\n0.087888 0.612898 0.634360 Pr\n0.300270 0.627983 0.623063 Pr\n0.699965 0.836342 0.869080 Pr\n0.204573 0.383992 0.878850 Pr\n0.800270 0.372017 0.876937 Pr\n0.295427 0.383992 0.378850 Pr\n0.994026 0.121560 0.629803 Pr\n0.699730 0.372017 0.376937 Pr\n0.605313 0.821040 0.562310 O\n0.391765 0.930025 0.180237 O\n0.290631 0.932599 0.674493 O\n0.504124 0.948409 0.684471 O\n0.998085 0.820887 0.560752 O\n0.489408 0.318610 0.574100 O\n0.103607 0.564767 0.818027 O\n0.097022 0.777431 0.066124 O\n0.501915 0.820887 0.060752 O\n0.197477 0.480118 0.679798 O\n0.189675 0.549424 0.305428 O\n0.709369 0.067401 0.325507 O\n0.995876 0.948409 0.184471 O\n0.298497 0.079225 0.311886 O\n0.394164 0.703505 0.948925 O\n0.192811 0.323246 0.071747 O\n0.799570 0.839296 0.547866 O\n0.108235 0.930025 0.680237 O\n0.713000 0.300622 0.557763 O\n0.790631 0.067401 0.825507 O\n0.093801 0.306766 0.574026 O\n0.396393 0.564767 0.318027 O\n0.902978 0.222569 0.933876 O\n0.299570 0.160704 0.952134 O\n0.894164 0.296495 0.551075 O\n0.213000 0.699378 0.942237 O\n0.495876 0.051591 0.315529 O\n0.396998 0.094908 0.798628 O\n0.810325 0.450576 0.694572 O\n0.989408 0.681390 0.925900 O\n0.105836 0.703505 0.448925 O\n0.012047 0.556942 0.299755 O\n0.307189 0.323246 0.571747 O\n0.394687 0.178960 0.437690 O\n0.891765 0.069975 0.319763 O\n0.787000 0.300622 0.057763 O\n0.103002 0.094908 0.298628 O\n0.807189 0.676754 0.928253 O\n0.987953 0.443058 0.700245 O\n0.498085 0.179113 0.939248 O\n0.689675 0.450576 0.194572 O\n0.004124 0.051591 0.815529 O\n0.001915 0.179113 0.439248 O\n0.603607 0.435233 0.681973 O\n0.512047 0.443058 0.200245 O\n0.896393 0.435233 0.181973 O\n0.200430 0.160704 0.452134 O\n0.802523 0.519882 0.320202 O\n0.310325 0.549424 0.805428 O\n0.597022 0.222569 0.433876 O\n0.605836 0.296495 0.051075 O\n0.510592 0.681390 0.425900 O\n0.603002 0.905092 0.201372 O\n0.406199 0.306766 0.074026 O\n0.105313 0.178960 0.937690 O\n0.701503 0.920775 0.688114 O\n0.608235 0.069975 0.819763 O\n0.697477 0.519882 0.820202 O\n0.906199 0.693234 0.425974 O\n0.894687 0.821040 0.062310 O\n0.010592 0.318610 0.074100 O\n0.402978 0.777431 0.566124 O\n0.201503 0.079225 0.811886 O\n0.287000 0.699378 0.442237 O\n0.896998 0.905092 0.701372 O\n0.593801 0.693234 0.925974 O\n0.798497 0.920775 0.188114 O\n0.302523 0.480118 0.179798 O\n0.487953 0.556942 0.799755 O\n0.209369 0.932599 0.174493 O\n0.692811 0.676754 0.428253 O\n0.700430 0.839296 0.047866 O\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.069278837727018,
"density_atomic": 0.060304173349513934,
"volume": 1857.2512278854203,
"volume_molar": 9.986275286615033,
"formula_full": "Pr40 O72",
"formula_reduced": "Pr5O9",
"formula_anonymous": "A5B9",
"energy": -912.55192554,
"energy_per_atom": -8.147785049464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -863.08792554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4105405,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.890000Z",
"spacegroup": 14
},
{
"id": "mp-849326",
"created_at": "2022-09-04T14:42:13.219400Z",
"structure_string": "Ta24 Ag8 O64\n1.0\n7.882790 0.000000 0.000000\n0.000000 9.171493 0.000000\n0.000000 0.000000 17.160015\nTa Ag O\n24 8 64\ndirect\n0.250175 0.188097 0.810651 Ta\n0.749825 0.188097 0.810651 Ta\n0.248493 0.602743 0.885823 Ta\n0.751507 0.602743 0.885823 Ta\n0.750357 0.309987 0.000000 Ta\n0.247225 0.950651 0.000000 Ta\n0.249643 0.309987 0.000000 Ta\n0.752775 0.950651 0.000000 Ta\n0.248493 0.602743 0.114177 Ta\n0.751507 0.602743 0.114177 Ta\n0.250175 0.188097 0.189349 Ta\n0.749825 0.188097 0.189349 Ta\n0.750175 0.811903 0.310651 Ta\n0.249825 0.811903 0.310651 Ta\n0.748493 0.397257 0.385823 Ta\n0.251507 0.397257 0.385823 Ta\n0.250357 0.690013 0.500000 Ta\n0.252775 0.049349 0.500000 Ta\n0.747225 0.049349 0.500000 Ta\n0.749643 0.690013 0.500000 Ta\n0.748493 0.397257 0.614177 Ta\n0.251507 0.397257 0.614177 Ta\n0.750175 0.811903 0.689349 Ta\n0.249825 0.811903 0.689349 Ta\n0.500000 0.497779 0.749888 Ag\n0.500000 0.905249 0.841522 Ag\n0.500000 0.905249 0.158478 Ag\n0.500000 0.497779 0.250112 Ag\n0.000000 0.502221 0.249888 Ag\n0.000000 0.094751 0.341522 Ag\n0.000000 0.094751 0.658478 Ag\n0.000000 0.502221 0.750112 Ag\n0.750000 0.000000 0.750000 O\n0.250000 0.000000 0.750000 O\n0.763186 0.669232 0.774661 O\n0.236814 0.669232 0.774661 O\n0.000000 0.189160 0.803925 O\n0.500000 0.175722 0.815500 O\n0.500000 0.594826 0.876387 O\n0.751426 0.379258 0.881306 O\n0.248574 0.379258 0.881306 O\n0.000000 0.599611 0.888177 O\n0.262147 0.805157 0.918106 O\n0.737853 0.805157 0.918106 O\n0.759065 0.125640 0.924660 O\n0.240935 0.125640 0.924660 O\n0.000000 0.315771 0.000000 O\n0.258976 0.540499 0.000000 O\n0.500000 0.966106 0.000000 O\n0.500000 0.304699 0.000000 O\n0.000000 0.944573 0.000000 O\n0.741024 0.540499 0.000000 O\n0.759065 0.125640 0.075340 O\n0.240935 0.125640 0.075340 O\n0.262147 0.805157 0.081894 O\n0.737853 0.805157 0.081894 O\n0.000000 0.599611 0.111823 O\n0.751426 0.379258 0.118694 O\n0.248574 0.379258 0.118694 O\n0.500000 0.594826 0.123613 O\n0.500000 0.175722 0.184500 O\n0.000000 0.189160 0.196075 O\n0.763186 0.669232 0.225339 O\n0.236814 0.669232 0.225339 O\n0.750000 0.000000 0.250000 O\n0.250000 0.000000 0.250000 O\n0.263186 0.330768 0.274661 O\n0.736814 0.330768 0.274661 O\n0.500000 0.810840 0.303925 O\n0.000000 0.824278 0.315500 O\n0.000000 0.405174 0.376387 O\n0.251426 0.620742 0.381306 O\n0.748574 0.620742 0.381306 O\n0.500000 0.400389 0.388177 O\n0.762147 0.194843 0.418106 O\n0.237853 0.194843 0.418106 O\n0.259065 0.874360 0.424660 O\n0.740935 0.874360 0.424660 O\n0.758976 0.459501 0.500000 O\n0.000000 0.033894 0.500000 O\n0.000000 0.695301 0.500000 O\n0.241024 0.459501 0.500000 O\n0.500000 0.684229 0.500000 O\n0.500000 0.055427 0.500000 O\n0.259065 0.874360 0.575340 O\n0.740935 0.874360 0.575340 O\n0.762147 0.194843 0.581894 O\n0.237853 0.194843 0.581894 O\n0.500000 0.400389 0.611823 O\n0.251426 0.620742 0.618694 O\n0.748574 0.620742 0.618694 O\n0.000000 0.405174 0.623613 O\n0.000000 0.824278 0.684500 O\n0.500000 0.810840 0.696075 O\n0.263186 0.330768 0.725339 O\n0.736814 0.330768 0.725339 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Ta",
"Ag",
"O"
],
"chemical_system": "Ag-O-Ta",
"density": 8.338261793946282,
"density_atomic": 0.07738086390110598,
"volume": 1240.616803176165,
"volume_molar": 7.782467727029251,
"formula_full": "Ta24 Ag8 O64",
"formula_reduced": "Ta3AgO8",
"formula_anonymous": "AB3C8",
"energy": -906.88295556,
"energy_per_atom": -9.44669745375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.91495556,
"band_gap": 1.9013,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1072567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.177000Z",
"spacegroup": 59
},
{
"id": "mp-706715",
"created_at": "2022-09-04T14:47:34.470534Z",
"structure_string": "Na20 P20 H72 O56\n1.0\n13.715756 0.000000 0.000000\n0.000000 11.212698 0.000000\n0.000000 8.055764 12.655101\nNa P H O\n20 20 72 56\ndirect\n0.239858 0.737454 0.497318 Na\n0.260142 0.737454 0.997318 Na\n0.760142 0.262546 0.502682 Na\n0.739858 0.262546 0.002682 Na\n0.430784 0.764336 0.355492 Na\n0.069216 0.764336 0.855492 Na\n0.569216 0.235664 0.644508 Na\n0.930784 0.235664 0.144508 Na\n0.936712 0.271460 0.357235 Na\n0.563288 0.271460 0.857235 Na\n0.063288 0.728540 0.642765 Na\n0.436712 0.728540 0.142765 Na\n0.174469 0.019401 0.542771 Na\n0.325531 0.019401 0.042771 Na\n0.825531 0.980599 0.457229 Na\n0.674469 0.980599 0.957229 Na\n0.676994 0.531441 0.541415 Na\n0.823006 0.531441 0.041415 Na\n0.323006 0.468559 0.458585 Na\n0.176994 0.468559 0.958585 Na\n0.297056 0.743056 0.747122 P\n0.202944 0.743056 0.247122 P\n0.702944 0.256944 0.252878 P\n0.797056 0.256944 0.752878 P\n0.390859 0.015037 0.419595 P\n0.109141 0.015037 0.919595 P\n0.609141 0.984963 0.580405 P\n0.890859 0.984963 0.080405 P\n0.898877 0.579354 0.381311 P\n0.601123 0.579354 0.881311 P\n0.101123 0.420646 0.618689 P\n0.398877 0.420646 0.118689 P\n0.444595 0.529050 0.638644 P\n0.055405 0.529050 0.138644 P\n0.555405 0.470950 0.361356 P\n0.944595 0.470950 0.861356 P\n0.950821 0.027128 0.642158 P\n0.549179 0.027128 0.142158 P\n0.049179 0.972872 0.357842 P\n0.450821 0.972872 0.857842 P\n0.362168 0.857089 0.718822 H\n0.137832 0.857089 0.218822 H\n0.637832 0.142911 0.281178 H\n0.862168 0.142911 0.781178 H\n0.863146 0.369502 0.725769 H\n0.636854 0.369502 0.225769 H\n0.136854 0.630498 0.274231 H\n0.363146 0.630498 0.774231 H\n0.472098 0.091849 0.354699 H\n0.027902 0.091849 0.854699 H\n0.527902 0.908151 0.645301 H\n0.972098 0.908151 0.145301 H\n0.911756 0.697726 0.276358 H\n0.588244 0.697726 0.776358 H\n0.088244 0.302274 0.723642 H\n0.411756 0.302274 0.223642 H\n0.435664 0.907631 0.514890 H\n0.064336 0.907631 0.014890 H\n0.564336 0.092369 0.485110 H\n0.935664 0.092369 0.985110 H\n0.996109 0.553084 0.419972 H\n0.503891 0.553084 0.919972 H\n0.003891 0.446916 0.580028 H\n0.496109 0.446916 0.080028 H\n0.376977 0.462034 0.723903 H\n0.123023 0.462034 0.223903 H\n0.623023 0.537966 0.276097 H\n0.876977 0.537966 0.776097 H\n0.881952 0.966674 0.726122 H\n0.618048 0.966674 0.226122 H\n0.118048 0.033326 0.273878 H\n0.381952 0.033326 0.773878 H\n0.480660 0.644307 0.644396 H\n0.019340 0.644307 0.144396 H\n0.519340 0.355693 0.355604 H\n0.980660 0.355693 0.855604 H\n0.995701 0.137063 0.649377 H\n0.504299 0.137063 0.149377 H\n0.004299 0.862937 0.350623 H\n0.495701 0.862937 0.850623 H\n0.601378 0.815220 0.479960 H\n0.898622 0.815220 0.979960 H\n0.398622 0.184780 0.520040 H\n0.101378 0.184780 0.020040 H\n0.103215 0.302868 0.479898 H\n0.396785 0.302868 0.979898 H\n0.896785 0.697132 0.520102 H\n0.603215 0.697132 0.020102 H\n0.646828 0.829016 0.382300 H\n0.853172 0.829016 0.882300 H\n0.353172 0.170984 0.617700 H\n0.146828 0.170984 0.117700 H\n0.147805 0.318925 0.380652 H\n0.352195 0.318925 0.880652 H\n0.852195 0.681075 0.619348 H\n0.647805 0.681075 0.119348 H\n0.205547 0.038924 0.735300 H\n0.294453 0.038924 0.235300 H\n0.794453 0.961076 0.264700 H\n0.705547 0.961076 0.764700 H\n0.691233 0.545904 0.731180 H\n0.808767 0.545904 0.231180 H\n0.308767 0.454096 0.268820 H\n0.191233 0.454096 0.768820 H\n0.196270 0.190854 0.630988 H\n0.303730 0.190854 0.130988 H\n0.803730 0.809146 0.369012 H\n0.696270 0.809146 0.869012 H\n0.692502 0.703973 0.633116 H\n0.807498 0.703973 0.133116 H\n0.307498 0.296027 0.366884 H\n0.192502 0.296027 0.866884 H\n0.239940 0.778144 0.648894 O\n0.260060 0.778144 0.148894 O\n0.760060 0.221856 0.351106 O\n0.739940 0.221856 0.851106 O\n0.741754 0.293210 0.653481 O\n0.758246 0.293210 0.153481 O\n0.258246 0.706790 0.346519 O\n0.241754 0.706790 0.846519 O\n0.339057 0.942611 0.371589 O\n0.160943 0.942611 0.871589 O\n0.660943 0.057389 0.628411 O\n0.839057 0.057389 0.128411 O\n0.863860 0.454679 0.375761 O\n0.636140 0.454679 0.875761 O\n0.136140 0.545321 0.624239 O\n0.363860 0.545321 0.124239 O\n0.333934 0.112138 0.443152 O\n0.166066 0.112138 0.943152 O\n0.666066 0.887862 0.556848 O\n0.833934 0.887862 0.056848 O\n0.838977 0.627383 0.442205 O\n0.661023 0.627383 0.942205 O\n0.161023 0.372617 0.557795 O\n0.338977 0.372617 0.057795 O\n0.386217 0.589938 0.537002 O\n0.113783 0.589938 0.037002 O\n0.613783 0.410062 0.462998 O\n0.886217 0.410062 0.962998 O\n0.893667 0.095842 0.539446 O\n0.606333 0.095842 0.039446 O\n0.106333 0.904158 0.460554 O\n0.393667 0.904158 0.960554 O\n0.529055 0.428668 0.662045 O\n0.970945 0.428668 0.162045 O\n0.470945 0.571332 0.337955 O\n0.029055 0.571332 0.837955 O\n0.028660 0.917161 0.666299 O\n0.471340 0.917161 0.166299 O\n0.971340 0.082839 0.333701 O\n0.528660 0.082839 0.833701 O\n0.592204 0.780589 0.432267 O\n0.907796 0.780589 0.932267 O\n0.407796 0.219411 0.567733 O\n0.092204 0.219411 0.067733 O\n0.095863 0.266569 0.433179 O\n0.404137 0.266569 0.933179 O\n0.904137 0.733431 0.566821 O\n0.595863 0.733431 0.066821 O\n0.226257 0.096380 0.660140 O\n0.273743 0.096380 0.160140 O\n0.773743 0.903620 0.339860 O\n0.726257 0.903620 0.839860 O\n0.718472 0.608133 0.659467 O\n0.781528 0.608133 0.159467 O\n0.281528 0.391867 0.340533 O\n0.218472 0.391867 0.840533 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 1.7472014890269385,
"density_atomic": 0.08632046883486874,
"volume": 1946.2359538545184,
"volume_molar": 6.976492182312365,
"formula_full": "Na20 P20 H72 O56",
"formula_reduced": "Na5P5(H9O7)2",
"formula_anonymous": "A5B5C14D18",
"energy": -901.38337223,
"energy_per_atom": -5.365377215654762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.91137223,
"band_gap": 4.9217,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002191,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.165000Z",
"spacegroup": 14
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
"energy_per_atom": -6.644187077013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.49093909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 87.5311784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-674509",
"created_at": "2022-09-04T14:42:15.598118Z",
"structure_string": "W43 N38\n1.0\n2.804259 -0.027845 7.434025\n1.329968 2.468973 7.434025\n-0.199087 -0.117554 151.286325\nW N\n43 38\ndirect\n0.009625 0.009625 0.000027 W\n0.001850 0.001850 0.052391 W\n0.118665 0.118665 0.059004 W\n0.036383 0.036383 0.102739 W\n0.878711 0.878711 0.046328 W\n0.996952 0.996952 0.159442 W\n0.867799 0.867799 0.100290 W\n0.009723 0.009723 0.210437 W\n0.877948 0.877948 0.152037 W\n0.874630 0.874630 0.204905 W\n0.008414 0.008414 0.315861 W\n0.008159 0.008159 0.263536 W\n0.874473 0.874473 0.257434 W\n0.876021 0.876021 0.309896 W\n0.012772 0.012772 0.420769 W\n0.011908 0.011908 0.368259 W\n0.875691 0.875691 0.362557 W\n0.875708 0.875708 0.415189 W\n0.012468 0.012468 0.473435 W\n0.874563 0.874563 0.467963 W\n0.014152 0.014152 0.525867 W\n0.872716 0.872716 0.520856 W\n0.994445 0.994445 0.633015 W\n0.011982 0.011982 0.579008 W\n0.872329 0.872329 0.573599 W\n0.111941 0.111941 0.691165 W\n0.875831 0.875831 0.625557 W\n0.875746 0.875746 0.678015 W\n0.002120 0.002120 0.789259 W\n0.011791 0.011791 0.736671 W\n0.000332 0.000332 0.684023 W\n0.115505 0.115505 0.796196 W\n0.867708 0.867708 0.731630 W\n0.017790 0.017790 0.841345 W\n0.876184 0.876184 0.783407 W\n0.125025 0.125025 0.900451 W\n0.872331 0.872331 0.836411 W\n-0.000270 -0.000270 0.894773 W\n0.113152 0.113152 0.954222 W\n0.884589 0.884589 0.887887 W\n0.005815 0.005815 0.946631 W\n0.876232 0.876232 0.941270 W\n0.866331 0.866331 0.995141 W\n0.281442 0.281442 0.013307 N\n0.270279 0.270279 0.066994 N\n0.724647 0.724647 0.038400 N\n0.277347 0.277347 0.118991 N\n0.745750 0.745750 0.089154 N\n0.272867 0.272867 0.172187 N\n0.729503 0.729503 0.141805 N\n0.270213 0.270213 0.224905 N\n0.721847 0.721847 0.196166 N\n0.272492 0.272492 0.277288 N\n0.717647 0.717647 0.248956 N\n0.272566 0.272566 0.329901 N\n0.719636 0.719636 0.301482 N\n0.272677 0.272677 0.382502 N\n0.718687 0.718687 0.354186 N\n0.271659 0.271659 0.435237 N\n0.720240 0.720240 0.406672 N\n0.271059 0.271059 0.487970 N\n0.720386 0.720386 0.459236 N\n0.270767 0.270767 0.540706 N\n0.719427 0.719427 0.511972 N\n0.268902 0.268902 0.593570 N\n0.717421 0.717421 0.564822 N\n0.278158 0.278158 0.645001 N\n0.714091 0.714091 0.617526 N\n0.268633 0.268633 0.698631 N\n0.712097 0.712097 0.671285 N\n0.281402 0.281402 0.750054 N\n0.733814 0.733814 0.721583 N\n0.269069 0.269069 0.803993 N\n0.719909 0.719909 0.775720 N\n0.281550 0.281550 0.855585 N\n0.738106 0.738106 0.826497 N\n0.277235 0.277235 0.908368 N\n0.722788 0.722788 0.880731 N\n0.269115 0.269115 0.961920 N\n0.722809 0.722809 0.933628 N\n0.737525 0.737525 0.984167 N\n",
"nsites": 81,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 13.242044253805792,
"density_atomic": 0.07655677409895022,
"volume": 1058.0383114798813,
"volume_molar": 7.866241532351319,
"formula_full": "W43 N38",
"formula_reduced": "W43N38",
"formula_anonymous": "A38B43",
"energy": -876.05318482,
"energy_per_atom": -10.815471417530864,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.33518482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.108000Z",
"spacegroup": 8
},
{
"id": "mp-652407",
"created_at": "2022-09-04T14:40:14.758111Z",
"structure_string": "Ru12 C48 O48\n1.0\n15.054979 0.000000 0.000000\n0.000000 8.231489 0.000000\n0.000000 5.405008 14.477129\nRu C O\n12 48 48\ndirect\n0.525351 0.781182 0.778353 Ru\n0.080736 0.642876 0.159681 Ru\n0.974649 0.781182 0.278353 Ru\n0.025351 0.218818 0.721647 Ru\n0.419264 0.642876 0.659681 Ru\n0.831541 0.234341 0.704363 Ru\n0.580736 0.357124 0.340319 Ru\n0.919264 0.357124 0.840319 Ru\n0.474649 0.218818 0.221647 Ru\n0.668459 0.234341 0.204363 Ru\n0.168459 0.765659 0.295637 Ru\n0.331541 0.765659 0.795637 Ru\n0.158088 0.530238 0.384591 C\n0.182022 0.857126 0.393954 C\n0.513253 0.010967 0.685019 C\n0.049423 0.118591 0.628407 C\n0.980263 0.599629 0.093984 C\n0.986747 0.010967 0.185019 C\n0.825067 0.002354 0.797418 C\n0.214500 0.716135 0.764995 C\n0.860693 0.749264 0.232047 C\n0.470198 0.451960 0.130001 C\n0.317978 0.857126 0.893954 C\n0.927945 0.587828 0.745917 C\n0.658088 0.469762 0.115409 C\n0.595710 0.123731 0.428936 C\n0.950577 0.881409 0.371593 C\n0.785500 0.283865 0.235005 C\n0.139307 0.250736 0.767953 C\n0.360693 0.250736 0.267953 C\n0.013253 0.989033 0.814981 C\n0.674933 0.002354 0.297418 C\n0.519737 0.599629 0.593984 C\n0.970198 0.548040 0.369999 C\n0.529802 0.548040 0.869999 C\n0.817978 0.142874 0.606046 C\n0.681839 0.431056 0.392261 C\n0.572055 0.587828 0.245917 C\n0.549423 0.881409 0.871593 C\n0.181839 0.568944 0.107739 C\n0.480263 0.400371 0.406016 C\n0.285500 0.716135 0.264995 C\n0.841912 0.469762 0.615409 C\n0.325067 0.997646 0.702582 C\n0.904290 0.123731 0.928936 C\n0.486747 0.989033 0.314981 C\n0.427945 0.412172 0.754083 C\n0.174933 0.997646 0.202582 C\n0.095710 0.876269 0.071064 C\n0.072055 0.412172 0.254083 C\n0.639307 0.749264 0.732047 C\n0.714500 0.283865 0.735005 C\n0.029802 0.451960 0.630001 C\n0.318161 0.568944 0.607739 C\n0.404290 0.876269 0.571064 C\n0.682022 0.142874 0.106046 C\n0.019737 0.400371 0.906016 C\n0.450577 0.118591 0.128407 C\n0.341912 0.530238 0.884591 C\n0.818161 0.431056 0.892261 C\n0.812041 0.863656 0.849372 O\n0.984897 0.151543 0.131901 O\n0.568121 0.731679 0.197695 O\n0.312041 0.136344 0.650628 O\n0.434332 0.052894 0.075265 O\n0.755823 0.473162 0.923233 O\n0.894168 0.993604 0.989719 O\n0.565668 0.947106 0.924735 O\n0.419674 0.428318 0.445197 O\n0.515103 0.151543 0.631901 O\n0.355992 0.687541 0.243513 O\n0.244177 0.526838 0.076767 O\n0.580326 0.571682 0.554803 O\n0.162844 0.393533 0.440231 O\n0.791851 0.727207 0.204025 O\n0.744177 0.473162 0.423233 O\n0.193491 0.910930 0.453036 O\n0.208149 0.272793 0.795975 O\n0.015103 0.848457 0.868099 O\n0.693491 0.089070 0.046964 O\n0.187959 0.136344 0.150628 O\n0.068121 0.268321 0.302305 O\n0.662844 0.606467 0.059769 O\n0.605832 0.993604 0.489719 O\n0.306509 0.910930 0.953036 O\n0.458445 0.585109 0.072557 O\n0.934332 0.947106 0.424735 O\n0.837156 0.606467 0.559769 O\n0.708149 0.727207 0.704025 O\n0.291851 0.272793 0.295975 O\n0.958445 0.414891 0.427443 O\n0.687959 0.863656 0.349372 O\n0.144008 0.687541 0.743513 O\n0.931879 0.731679 0.697695 O\n0.431879 0.268321 0.802305 O\n0.484897 0.848457 0.368099 O\n0.855992 0.312459 0.256487 O\n0.337156 0.393533 0.940231 O\n0.255823 0.526838 0.576767 O\n0.919674 0.571682 0.054803 O\n0.806509 0.089070 0.546964 O\n0.080326 0.428318 0.945197 O\n0.041555 0.585109 0.572557 O\n0.065668 0.052894 0.575265 O\n0.105832 0.006396 0.010281 O\n0.644008 0.312459 0.756487 O\n0.394168 0.006396 0.510281 O\n0.541555 0.414891 0.927443 O\n",
"nsites": 108,
"nelements": 3,
"elements": [
"Ru",
"C",
"O"
],
"chemical_system": "C-O-Ru",
"density": 2.3669767241628934,
"density_atomic": 0.06019809597340509,
"volume": 1794.076677237654,
"volume_molar": 10.003872485702075,
"formula_full": "Ru12 C48 O48",
"formula_reduced": "Ru(CO)4",
"formula_anonymous": "AB4C4",
"energy": -895.2924004800001,
"energy_per_atom": -8.28974444888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.31640048,
"band_gap": 2.5866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1618791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.602000Z",
"spacegroup": 14
},
{
"id": "mp-1195161",
"created_at": "2022-09-04T14:47:03.525866Z",
"structure_string": "U4 H72 C16 Se8 N8 O44\n1.0\n7.629486 0.000000 0.000000\n0.000000 12.424223 0.000000\n0.000000 0.000000 17.467790\nU H C Se N O\n4 72 16 8 8 44\ndirect\n0.887646 0.150363 0.256651 U\n0.612354 0.849637 0.756651 U\n0.387646 0.349637 0.743349 U\n0.112354 0.650363 0.243349 U\n0.505498 0.086174 0.230146 H\n0.994502 0.913826 0.730146 H\n0.005498 0.413826 0.769854 H\n0.494502 0.586174 0.269854 H\n0.504438 0.212799 0.228821 H\n0.995562 0.787201 0.728821 H\n0.004438 0.287201 0.771179 H\n0.495562 0.712799 0.271179 H\n0.727090 0.052364 0.046984 H\n0.772910 0.947636 0.546984 H\n0.227090 0.447636 0.953016 H\n0.272910 0.552364 0.453016 H\n0.579387 0.961275 0.999409 H\n0.920613 0.038725 0.499409 H\n0.079387 0.538725 0.000591 H\n0.420613 0.461275 0.500591 H\n0.808585 0.947487 0.985852 H\n0.691415 0.052513 0.485852 H\n0.308585 0.552513 0.014148 H\n0.191415 0.447487 0.514148 H\n0.687575 0.733350 0.125235 H\n0.812425 0.266650 0.625235 H\n0.187575 0.766650 0.874765 H\n0.312425 0.233350 0.374765 H\n0.738114 0.756027 0.025668 H\n0.761886 0.243973 0.525668 H\n0.238114 0.743973 0.974332 H\n0.261886 0.256027 0.474332 H\n0.523883 0.785194 0.061405 H\n0.976117 0.214806 0.561405 H\n0.023883 0.714806 0.938595 H\n0.476117 0.285194 0.438595 H\n0.156744 0.867376 0.392473 H\n0.343256 0.132624 0.892473 H\n0.656744 0.632624 0.607527 H\n0.843256 0.367376 0.107527 H\n0.376305 0.851210 0.379669 H\n0.123695 0.148790 0.879669 H\n0.876305 0.648790 0.620331 H\n0.623695 0.351210 0.120331 H\n0.220488 0.033109 0.465031 H\n0.279512 0.966891 0.965031 H\n0.720488 0.466891 0.534969 H\n0.779512 0.533109 0.034969 H\n0.278021 0.035819 0.365109 H\n0.221979 0.964181 0.865109 H\n0.778021 0.464181 0.634891 H\n0.721979 0.535819 0.134891 H\n0.443405 0.015661 0.437139 H\n0.056595 0.984339 0.937139 H\n0.943405 0.484339 0.562861 H\n0.556595 0.515661 0.062861 H\n0.183598 0.855367 0.528020 H\n0.316402 0.144633 0.028020 H\n0.683598 0.644633 0.471980 H\n0.816402 0.355367 0.971980 H\n0.416379 0.849042 0.519593 H\n0.083621 0.150958 0.019593 H\n0.916379 0.650958 0.480407 H\n0.583621 0.349042 0.980407 H\n0.284376 0.740800 0.483995 H\n0.215624 0.259200 0.983995 H\n0.784376 0.759200 0.516005 H\n0.715624 0.240800 0.016005 H\n0.847303 0.897792 0.114463 H\n0.652697 0.102208 0.614463 H\n0.347303 0.602208 0.885537 H\n0.152697 0.397792 0.385537 H\n0.635097 0.925179 0.136421 H\n0.864903 0.074821 0.636421 H\n0.135097 0.574821 0.863579 H\n0.364903 0.425179 0.363579 H\n0.707016 0.969971 0.026974 C\n0.792984 0.030029 0.526974 C\n0.207016 0.530029 0.973026 C\n0.292984 0.469971 0.473026 C\n0.663843 0.784416 0.075331 C\n0.836157 0.215584 0.575331 C\n0.163843 0.715584 0.924669 C\n0.336157 0.284416 0.424669 C\n0.307219 0.000348 0.420970 C\n0.192781 0.999652 0.920970 C\n0.807219 0.499652 0.579030 C\n0.692781 0.500348 0.079030 C\n0.292235 0.827860 0.492039 C\n0.207765 0.172140 0.992039 C\n0.792235 0.672140 0.507961 C\n0.707765 0.327860 0.007961 C\n0.786827 0.857260 0.313753 Se\n0.713173 0.142740 0.813753 Se\n0.286827 0.642740 0.686247 Se\n0.213173 0.357260 0.186247 Se\n0.211994 0.940085 0.185257 Se\n0.288006 0.059915 0.685257 Se\n0.711994 0.559915 0.814743 Se\n0.788006 0.440085 0.314743 Se\n0.280533 0.882041 0.416185 N\n0.219467 0.117959 0.916185 N\n0.780533 0.617959 0.583815 N\n0.719467 0.382041 0.083815 N\n0.718113 0.896268 0.093887 N\n0.781887 0.103732 0.593887 N\n0.218113 0.603732 0.906113 N\n0.281887 0.396268 0.406113 N\n0.862197 0.152078 0.153158 O\n0.637803 0.847922 0.653158 O\n0.362197 0.347922 0.846842 O\n0.137803 0.652078 0.346842 O\n0.913446 0.150297 0.359620 O\n0.586554 0.849703 0.859620 O\n0.413446 0.349703 0.640380 O\n0.086554 0.650297 0.140380 O\n0.762351 0.972529 0.262962 O\n0.737649 0.027471 0.762962 O\n0.262351 0.527471 0.737038 O\n0.237649 0.472529 0.237038 O\n0.589439 0.811647 0.338409 O\n0.910561 0.188353 0.838409 O\n0.089439 0.688353 0.661591 O\n0.410561 0.311647 0.161591 O\n0.869424 0.768126 0.249533 O\n0.630576 0.231874 0.749533 O\n0.369424 0.731874 0.750467 O\n0.130576 0.268126 0.250467 O\n0.917204 0.873966 0.388356 O\n0.582796 0.126034 0.888356 O\n0.417204 0.626034 0.611644 O\n0.082796 0.373966 0.111644 O\n0.127076 0.032559 0.246390 O\n0.372924 0.967441 0.746390 O\n0.627076 0.467441 0.753610 O\n0.872924 0.532559 0.253610 O\n0.083662 0.919649 0.110341 O\n0.416338 0.080351 0.610341 O\n0.583662 0.580351 0.889659 O\n0.916338 0.419649 0.389659 O\n0.233759 0.827391 0.239148 O\n0.266241 0.172609 0.739148 O\n0.733759 0.672609 0.760852 O\n0.766241 0.327391 0.260852 O\n0.410346 0.983890 0.160960 O\n0.089654 0.016110 0.660960 O\n0.910346 0.516110 0.839040 O\n0.589654 0.483890 0.339040 O\n0.555354 0.150074 0.256193 O\n0.944646 0.849926 0.756193 O\n0.055354 0.349926 0.743807 O\n0.444646 0.650074 0.243807 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 2.6722251885934925,
"density_atomic": 0.09179966735895319,
"volume": 1655.7794202636128,
"volume_molar": 6.560089958117548,
"formula_full": "U4 H72 C16 Se8 N8 O44",
"formula_reduced": "UH18C4Se2N2O11",
"formula_anonymous": "AB2C2D4E11F18",
"energy": -895.34784201,
"energy_per_atom": -5.890446329013158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.23184201,
"band_gap": 2.3095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.128439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.217000Z",
"spacegroup": 19
},
{
"id": "mp-24776",
"created_at": "2022-09-04T14:40:31.927916Z",
"structure_string": "Fe4 H72 N12 O72\n1.0\n14.205810 0.000000 0.000000\n0.000000 9.678851 0.000000\n-1.154689 0.000000 10.839385\nFe H N O\n4 72 12 72\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.175902 0.974519 0.609081 H\n0.824098 0.474519 0.890919 H\n0.824098 0.025481 0.390919 H\n0.175902 0.525481 0.109081 H\n0.181781 0.085719 0.505907 H\n0.818219 0.585719 0.994093 H\n0.818219 0.914281 0.494093 H\n0.181781 0.414281 0.005907 H\n0.510306 0.429180 0.621989 H\n0.489694 0.929180 0.878011 H\n0.489694 0.570820 0.378011 H\n0.510306 0.070820 0.121989 H\n0.399137 0.431654 0.578502 H\n0.600863 0.931654 0.921498 H\n0.600863 0.568346 0.421498 H\n0.399137 0.068346 0.078502 H\n0.029107 0.110192 0.610297 H\n0.970893 0.610192 0.889703 H\n0.970893 0.889808 0.389703 H\n0.029107 0.389808 0.110297 H\n0.922134 0.073619 0.567442 H\n0.077866 0.573619 0.932558 H\n0.077866 0.926381 0.432558 H\n0.922134 0.426381 0.067442 H\n0.407665 0.424848 0.187170 H\n0.592335 0.924848 0.312830 H\n0.592335 0.575152 0.812830 H\n0.407665 0.075152 0.687170 H\n0.441501 0.291709 0.113368 H\n0.558499 0.791709 0.386632 H\n0.558499 0.708291 0.886632 H\n0.441501 0.208291 0.613368 H\n0.644218 0.351446 0.076539 H\n0.355782 0.851446 0.423461 H\n0.355782 0.648554 0.923461 H\n0.644218 0.148554 0.576539 H\n0.612666 0.315901 0.928636 H\n0.387334 0.815901 0.571364 H\n0.387334 0.684099 0.071364 H\n0.612666 0.184099 0.428636 H\n0.362509 0.379537 0.876824 H\n0.637491 0.879537 0.623176 H\n0.637491 0.620463 0.123176 H\n0.362509 0.120463 0.376824 H\n0.438366 0.407601 0.774317 H\n0.561634 0.907601 0.725683 H\n0.561634 0.592399 0.225683 H\n0.438366 0.092399 0.274317 H\n0.864490 0.426184 0.627756 H\n0.135510 0.926184 0.872244 H\n0.135510 0.573816 0.372244 H\n0.864490 0.073816 0.127756 H\n0.940701 0.297279 0.620080 H\n0.059299 0.797279 0.879920 H\n0.059299 0.702721 0.379920 H\n0.940701 0.202721 0.120080 H\n0.142867 0.347849 0.572964 H\n0.857133 0.847849 0.927036 H\n0.857133 0.652151 0.427036 H\n0.142867 0.152151 0.072964 H\n0.104229 0.305360 0.427392 H\n0.895771 0.805360 0.072608 H\n0.895771 0.694640 0.572608 H\n0.104229 0.194640 0.927392 H\n0.870557 0.357112 0.366761 H\n0.129443 0.857112 0.133239 H\n0.129443 0.642888 0.633239 H\n0.870557 0.142888 0.866761 H\n0.949156 0.410278 0.275869 H\n0.050844 0.910278 0.224131 H\n0.050844 0.589722 0.724131 H\n0.949156 0.089722 0.775869 H\n0.689472 0.507194 0.622451 N\n0.310528 0.007194 0.877549 N\n0.310528 0.492806 0.377549 N\n0.689472 0.992806 0.122451 N\n0.714886 0.215379 0.783478 N\n0.285114 0.715379 0.716522 N\n0.285114 0.784621 0.216522 N\n0.714886 0.284621 0.283478 N\n0.199501 0.312858 0.792417 N\n0.800499 0.812858 0.707583 N\n0.800499 0.687142 0.207583 N\n0.199501 0.187142 0.292417 N\n0.136827 0.027297 0.546092 O\n0.863173 0.527297 0.953908 O\n0.863173 0.972703 0.453908 O\n0.136827 0.472703 0.046092 O\n0.449703 0.382948 0.633327 O\n0.550297 0.882948 0.866673 O\n0.550297 0.617052 0.366673 O\n0.449703 0.117052 0.133327 O\n0.963713 0.127912 0.630002 O\n0.036287 0.627912 0.869998 O\n0.036287 0.872088 0.369998 O\n0.963713 0.372088 0.130002 O\n0.692680 0.493443 0.508226 O\n0.307320 0.993443 0.991774 O\n0.307320 0.506557 0.491774 O\n0.692680 0.006557 0.008226 O\n0.610804 0.537603 0.663421 O\n0.389196 0.037603 0.836579 O\n0.389196 0.462397 0.336579 O\n0.610804 0.962397 0.163421 O\n0.763427 0.491590 0.696486 O\n0.236573 0.991590 0.803514 O\n0.236573 0.508410 0.303514 O\n0.763427 0.008410 0.196486 O\n0.735955 0.157721 0.685710 O\n0.264045 0.657721 0.814290 O\n0.264045 0.842279 0.314290 O\n0.735955 0.342279 0.185710 O\n0.779144 0.241283 0.870817 O\n0.220856 0.741283 0.629183 O\n0.220856 0.758717 0.129183 O\n0.779144 0.258717 0.370817 O\n0.629921 0.248407 0.794260 O\n0.370079 0.748407 0.705740 O\n0.370079 0.751593 0.205740 O\n0.629921 0.251593 0.294260 O\n0.231153 0.338817 0.691530 O\n0.768847 0.838817 0.808470 O\n0.768847 0.661183 0.308470 O\n0.231153 0.161183 0.191530 O\n0.252942 0.327792 0.894213 O\n0.747058 0.827792 0.605787 O\n0.747058 0.672208 0.105787 O\n0.252942 0.172208 0.394213 O\n0.115278 0.272126 0.796161 O\n0.884722 0.772126 0.703839 O\n0.884722 0.727874 0.203839 O\n0.115278 0.227874 0.296161 O\n0.422407 0.391665 0.104648 O\n0.577593 0.891665 0.395352 O\n0.577593 0.608335 0.895352 O\n0.422407 0.108335 0.604648 O\n0.590684 0.351225 0.007995 O\n0.409316 0.851225 0.492005 O\n0.409316 0.648775 0.992005 O\n0.590684 0.148775 0.507995 O\n0.429077 0.408235 0.865745 O\n0.570923 0.908235 0.634255 O\n0.570923 0.591765 0.134255 O\n0.429077 0.091765 0.365745 O\n0.931371 0.400972 0.618986 O\n0.068629 0.900972 0.881014 O\n0.068629 0.599028 0.381014 O\n0.931371 0.099028 0.118986 O\n0.088222 0.348998 0.506532 O\n0.911778 0.848998 0.993468 O\n0.911778 0.651002 0.493468 O\n0.088222 0.151002 0.006532 O\n0.927833 0.417919 0.361121 O\n0.072167 0.917919 0.138879 O\n0.072167 0.582081 0.638879 O\n0.927833 0.082081 0.861121 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Fe",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O",
"density": 1.800499550763932,
"density_atomic": 0.10735580543612876,
"volume": 1490.3711946457508,
"volume_molar": 5.609515699253794,
"formula_full": "Fe4 H72 N12 O72",
"formula_reduced": "FeH18(NO6)3",
"formula_anonymous": "AB3C18D18",
"energy": -920.6531221,
"energy_per_atom": -5.754082013125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -862.1651221,
"band_gap": 2.8406,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.1658566,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.958000Z",
"spacegroup": 14
}
]
}