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=-volume_molar&page=11522",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11520",
"results": [
{
"id": "mp-754904",
"created_at": "2022-09-04T14:42:21.364866Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n0.000103 1.538280 -2.514945\n9.834181 2.969637 0.088336\n2.545661 -7.106066 -2.618385\nLi Nb V O\n6 2 4 12\ndirect\n0.416667 0.249999 0.083332 Li\n0.916671 0.750002 0.583341 Li\n0.259022 0.737295 0.255458 Li\n0.759002 0.237331 0.755457 Li\n0.074332 0.262675 0.411213 Li\n0.574318 0.762697 0.911208 Li\n0.666589 0.000056 0.333275 Nb\n0.166714 0.499949 0.833387 Nb\n0.495798 0.503606 0.495254 V\n0.337543 0.996393 0.671414 V\n0.995748 0.003690 0.995241 V\n0.837592 0.496302 0.171430 V\n0.623737 0.884460 0.131983 O\n0.123719 0.384513 0.632016 O\n0.209596 0.615541 0.034681 O\n0.709613 0.115489 0.534647 O\n0.455747 0.380559 0.291925 O\n0.955749 0.880562 0.791927 O\n0.877587 0.619438 0.374736 O\n0.377589 0.119439 0.874742 O\n0.291250 0.874869 0.457336 O\n0.791226 0.374883 0.957333 O\n0.042107 0.125115 0.209331 O\n0.542086 0.625130 0.709332 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.409026391710761,
"density_atomic": 0.10225043423210152,
"volume": 234.71782961353136,
"volume_molar": 5.88959920339326,
"formula_full": "Li6 Nb2 V4 O12",
"formula_reduced": "Li3NbV2O6",
"formula_anonymous": "AB2C3D6",
"energy": -186.57059355,
"energy_per_atom": -7.7737747312500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.52659355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.107000Z",
"spacegroup": 12
},
{
"id": "mp-755746",
"created_at": "2022-09-04T14:42:24.680364Z",
"structure_string": "Li4 Mn1 Ni5 O12\n1.0\n2.540907 4.411193 0.088474\n-2.398848 4.316790 0.043944\n0.090957 0.156509 9.987007\nLi Mn Ni O\n4 1 5 12\ndirect\n0.149095 0.505098 0.750609 Li\n0.345714 0.505204 0.249382 Li\n0.654292 0.494907 0.750716 Li\n0.850791 0.495010 0.249294 Li\n0.000011 0.999997 0.000003 Mn\n0.163839 0.672163 0.499950 Ni\n0.664478 0.671005 0.000011 Ni\n0.335541 0.328979 0.999987 Ni\n0.835991 0.328153 0.500048 Ni\n0.500081 0.999834 0.500002 Ni\n0.022256 0.660227 0.108315 O\n0.317606 0.660257 0.891686 O\n0.173883 0.345015 0.396691 O\n0.520976 0.654996 0.396508 O\n0.480845 0.344836 0.603188 O\n0.170282 0.999889 0.594843 O\n0.824452 0.654799 0.603620 O\n0.682384 0.339732 0.108304 O\n0.321258 0.999987 0.095533 O\n0.977769 0.339779 0.891688 O\n0.678759 0.999995 0.904468 O\n0.829695 0.000141 0.405154 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.384988360597622,
"density_atomic": 0.10225156482433923,
"volume": 215.15563148392306,
"volume_molar": 5.889534082285783,
"formula_full": "Li4 Mn1 Ni5 O12",
"formula_reduced": "Li4MnNi5O12",
"formula_anonymous": "AB4C5D12",
"energy": -136.09920378,
"energy_per_atom": -6.186327444545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.48220378,
"band_gap": 0.0038,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0048883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.284000Z",
"spacegroup": 12
},
{
"id": "mp-760261",
"created_at": "2022-09-04T14:47:10.705216Z",
"structure_string": "Li12 Cr4 B8 O24\n1.0\n6.039596 0.000000 0.000000\n0.000000 9.099610 0.000000\n0.000000 4.009713 8.541510\nLi Cr B O\n12 4 8 24\ndirect\n0.287774 0.865908 0.927298 Li\n0.065543 0.713208 0.814949 Li\n0.212226 0.865908 0.427298 Li\n0.434457 0.713208 0.314949 Li\n0.748555 0.620496 0.513595 Li\n0.248555 0.379504 0.986405 Li\n0.751445 0.620496 0.013595 Li\n0.251445 0.379504 0.486405 Li\n0.565543 0.286792 0.685051 Li\n0.787774 0.134092 0.572702 Li\n0.934457 0.286792 0.185051 Li\n0.712226 0.134092 0.072702 Li\n0.966217 0.767438 0.218925 Cr\n0.466217 0.232562 0.281075 Cr\n0.533783 0.767438 0.718925 Cr\n0.033783 0.232562 0.781075 Cr\n0.714517 0.949670 0.919633 B\n0.785483 0.949670 0.419633 B\n0.339775 0.546686 0.685503 B\n0.839775 0.453314 0.814497 B\n0.160225 0.546686 0.185503 B\n0.660225 0.453314 0.314497 B\n0.214517 0.050330 0.580367 B\n0.285483 0.050330 0.080367 B\n0.607472 0.823567 0.901440 O\n0.255573 0.901845 0.704986 O\n0.731164 0.932775 0.568414 O\n0.892528 0.823567 0.401440 O\n0.244427 0.901845 0.204986 O\n0.790918 0.600848 0.812947 O\n0.768836 0.932775 0.068414 O\n0.318259 0.577117 0.817084 O\n0.433374 0.677906 0.556904 O\n0.709082 0.600848 0.312947 O\n0.933374 0.322094 0.943096 O\n0.181741 0.577117 0.317084 O\n0.066626 0.677906 0.056904 O\n0.818259 0.422883 0.682916 O\n0.290918 0.399152 0.687053 O\n0.566626 0.322094 0.443096 O\n0.681741 0.422883 0.182916 O\n0.231164 0.067225 0.931586 O\n0.209082 0.399152 0.187053 O\n0.755573 0.098155 0.795014 O\n0.107472 0.176433 0.598560 O\n0.268836 0.067225 0.431586 O\n0.744427 0.098155 0.295014 O\n0.392528 0.176433 0.098560 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"B",
"O"
],
"chemical_system": "B-Cr-Li-O",
"density": 2.6946119941795996,
"density_atomic": 0.10225296632107647,
"volume": 469.4240345974804,
"volume_molar": 5.8894533593190355,
"formula_full": "Li12 Cr4 B8 O24",
"formula_reduced": "Li3Cr(BO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -358.70598358,
"energy_per_atom": -7.473041324583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.22198358,
"band_gap": 3.0780000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0224515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.671000Z",
"spacegroup": 14
},
{
"id": "mp-1201311",
"created_at": "2022-09-04T14:45:19.557776Z",
"structure_string": "Si4 B8 H200 C84 N8\n1.0\n0.000000 10.641505 0.000000\n0.000000 0.000000 14.365674\n19.447639 0.000000 0.000000\nSi B H C N\n4 8 200 84 8\ndirect\n0.291364 0.401650 0.488341 Si\n0.708636 0.901650 0.511659 Si\n0.791364 0.901650 0.011659 Si\n0.208636 0.401650 0.988341 Si\n0.136564 0.460629 0.586413 B\n0.863436 0.960629 0.413587 B\n0.636564 0.960629 0.913587 B\n0.363436 0.460629 0.086413 B\n0.939870 0.443488 0.658879 B\n0.060130 0.943488 0.341121 B\n0.439870 0.943488 0.841121 B\n0.560130 0.443488 0.158879 B\n0.126060 0.512950 0.537627 H\n0.873940 0.012950 0.462373 H\n0.626060 0.012950 0.962373 H\n0.373940 0.512950 0.037627 H\n0.191551 0.374200 0.375624 H\n0.808449 0.874200 0.624376 H\n0.691551 0.874200 0.124376 H\n0.308449 0.374200 0.875624 H\n0.073273 0.407177 0.434636 H\n0.926727 0.907177 0.565364 H\n0.573273 0.907177 0.065364 H\n0.426727 0.407177 0.934636 H\n0.172629 0.493096 0.398337 H\n0.827371 0.993096 0.601663 H\n0.672629 0.993096 0.101663 H\n0.327371 0.493096 0.898337 H\n0.439264 0.524511 0.539501 H\n0.560736 0.024511 0.460499 H\n0.939264 0.024511 0.960499 H\n0.060736 0.524511 0.039501 H\n0.359015 0.563867 0.465004 H\n0.640985 0.063867 0.534996 H\n0.859015 0.063867 0.034996 H\n0.140985 0.563867 0.965004 H\n0.486747 0.485022 0.457002 H\n0.513253 0.985022 0.542998 H\n0.986747 0.985022 0.042998 H\n0.013253 0.485022 0.957002 H\n0.452441 0.263849 0.479947 H\n0.547559 0.763849 0.520053 H\n0.952441 0.763849 0.020053 H\n0.047559 0.263849 0.979947 H\n0.312485 0.243948 0.432221 H\n0.687515 0.743948 0.567779 H\n0.812485 0.743948 0.067779 H\n0.187515 0.243948 0.932221 H\n0.423060 0.327339 0.404085 H\n0.576940 0.827339 0.595915 H\n0.923060 0.827339 0.095915 H\n0.076940 0.327339 0.904085 H\n0.448035 0.392924 0.645150 H\n0.551965 0.892924 0.354850 H\n0.948035 0.892924 0.854850 H\n0.051965 0.392924 0.145150 H\n0.465521 0.313288 0.576125 H\n0.534479 0.813288 0.423875 H\n0.965521 0.813288 0.923875 H\n0.034479 0.313288 0.076125 H\n0.458119 0.271551 0.661312 H\n0.541881 0.771551 0.338688 H\n0.958119 0.771551 0.838688 H\n0.041881 0.271551 0.161312 H\n0.276576 0.203798 0.544738 H\n0.723424 0.703798 0.455262 H\n0.776576 0.703798 0.955262 H\n0.223424 0.203798 0.044738 H\n0.137325 0.207851 0.595199 H\n0.862675 0.707851 0.404801 H\n0.637325 0.707851 0.904801 H\n0.362675 0.207851 0.095199 H\n0.279152 0.163771 0.630720 H\n0.720848 0.663771 0.369280 H\n0.779152 0.663771 0.869280 H\n0.220848 0.163771 0.130720 H\n0.123657 0.317674 0.699650 H\n0.876343 0.817674 0.300350 H\n0.623657 0.817674 0.800350 H\n0.376343 0.317674 0.199650 H\n0.250882 0.393312 0.718354 H\n0.749118 0.893312 0.281646 H\n0.750882 0.893312 0.781646 H\n0.249118 0.393312 0.218354 H\n0.269523 0.271323 0.727945 H\n0.730477 0.771323 0.272055 H\n0.769523 0.771323 0.772055 H\n0.230477 0.271323 0.227945 H\n0.246761 0.610281 0.604008 H\n0.753239 0.110281 0.395992 H\n0.746761 0.110281 0.895992 H\n0.253239 0.610281 0.104008 H\n0.306991 0.541638 0.673018 H\n0.693009 0.041638 0.326982 H\n0.806991 0.041638 0.826982 H\n0.193009 0.541638 0.173018 H\n0.272263 0.660975 0.685738 H\n0.727737 0.160975 0.314262 H\n0.772263 0.160975 0.814262 H\n0.227737 0.660975 0.185738 H\n0.175942 0.508574 0.777531 H\n0.824058 0.008574 0.222469 H\n0.675942 0.008574 0.722469 H\n0.324058 0.508574 0.277531 H\n0.022472 0.555312 0.787033 H\n0.977528 0.055312 0.212967 H\n0.522472 0.055312 0.712967 H\n0.477528 0.555312 0.287033 H\n0.153642 0.630551 0.782338 H\n0.846358 0.130551 0.217662 H\n0.653642 0.130551 0.717662 H\n0.346358 0.630551 0.282338 H\n0.924156 0.648186 0.679646 H\n0.075844 0.148186 0.320354 H\n0.424156 0.148186 0.820354 H\n0.575844 0.648186 0.179646 H\n0.022153 0.667501 0.607008 H\n0.977847 0.167501 0.392992 H\n0.522153 0.167501 0.892992 H\n0.477847 0.667501 0.107008 H\n0.058197 0.721428 0.686927 H\n0.941803 0.221428 0.313073 H\n0.558197 0.221428 0.813073 H\n0.441803 0.721428 0.186927 H\n0.987241 0.347285 0.573587 H\n0.012759 0.847285 0.426413 H\n0.487241 0.847285 0.926413 H\n0.512759 0.347285 0.073587 H\n0.937659 0.246781 0.678391 H\n0.062341 0.746781 0.321609 H\n0.437659 0.746781 0.821609 H\n0.562341 0.246781 0.178391 H\n0.858657 0.211615 0.603223 H\n0.141343 0.711615 0.396777 H\n0.358657 0.711615 0.896777 H\n0.641343 0.211615 0.103223 H\n0.776948 0.274857 0.667420 H\n0.223052 0.774857 0.332580 H\n0.276948 0.774857 0.832580 H\n0.723052 0.274857 0.167420 H\n0.711594 0.402148 0.581062 H\n0.288406 0.902148 0.418938 H\n0.211594 0.902148 0.918938 H\n0.788406 0.402148 0.081062 H\n0.852175 0.539072 0.547820 H\n0.147825 0.039072 0.452180 H\n0.352175 0.039072 0.952180 H\n0.647825 0.539072 0.047820 H\n0.755411 0.500793 0.479032 H\n0.244589 0.000793 0.520968 H\n0.255411 0.000793 0.020968 H\n0.744589 0.500793 0.979032 H\n0.916647 0.469681 0.481778 H\n0.083353 0.969681 0.518222 H\n0.416647 0.969681 0.018222 H\n0.583353 0.469681 0.981778 H\n0.744740 0.247691 0.522848 H\n0.255260 0.747691 0.477152 H\n0.244740 0.747691 0.977152 H\n0.755260 0.247691 0.022848 H\n0.860559 0.299879 0.469436 H\n0.139441 0.799879 0.530564 H\n0.360559 0.799879 0.030564 H\n0.639441 0.299879 0.969436 H\n0.700414 0.334289 0.462957 H\n0.299586 0.834289 0.537043 H\n0.200414 0.834289 0.037043 H\n0.799586 0.334289 0.962957 H\n0.872514 0.537832 0.742993 H\n0.127487 0.037832 0.257007 H\n0.372513 0.037832 0.757007 H\n0.627486 0.537832 0.242993 H\n0.988359 0.394201 0.789752 H\n0.011641 0.894201 0.210248 H\n0.488359 0.894201 0.710248 H\n0.511641 0.394201 0.289752 H\n0.852310 0.328243 0.771263 H\n0.147690 0.828243 0.228737 H\n0.352311 0.828243 0.728737 H\n0.647690 0.328243 0.271263 H\n0.845409 0.419983 0.831988 H\n0.154591 0.919983 0.168012 H\n0.345409 0.919983 0.668012 H\n0.654591 0.419983 0.331988 H\n0.678021 0.406207 0.684445 H\n0.321979 0.906207 0.315555 H\n0.178021 0.906207 0.815555 H\n0.821979 0.406207 0.184445 H\n0.717404 0.560460 0.621228 H\n0.282596 0.060460 0.378772 H\n0.217404 0.060460 0.878772 H\n0.782596 0.560460 0.121228 H\n0.686740 0.619009 0.699865 H\n0.313260 0.119009 0.300135 H\n0.186740 0.119009 0.800135 H\n0.813260 0.619009 0.199865 H\n0.565709 0.555442 0.658924 H\n0.434291 0.055442 0.341076 H\n0.065709 0.055442 0.841076 H\n0.934291 0.555442 0.158924 H\n0.645397 0.411006 0.812690 H\n0.354603 0.911006 0.187310 H\n0.145397 0.911006 0.687310 H\n0.854603 0.411006 0.312690 H\n0.527998 0.474598 0.768832 H\n0.472002 0.974598 0.231168 H\n0.027998 0.974598 0.731168 H\n0.972002 0.474598 0.268832 H\n0.652695 0.534629 0.809739 H\n0.347305 0.034629 0.190261 H\n0.152695 0.034629 0.690261 H\n0.847305 0.534629 0.309739 H\n0.170158 0.421556 0.418447 C\n0.829842 0.921556 0.581553 C\n0.670158 0.921556 0.081553 C\n0.329842 0.421556 0.918447 C\n0.404708 0.503154 0.488671 C\n0.595292 0.003154 0.511329 C\n0.904708 0.003154 0.011329 C\n0.095292 0.503154 0.988671 C\n0.377794 0.297843 0.450351 C\n0.622206 0.797843 0.549649 C\n0.877794 0.797843 0.049649 C\n0.122206 0.297843 0.950351 C\n0.419826 0.324156 0.626003 C\n0.580174 0.824156 0.373997 C\n0.919826 0.824156 0.873997 C\n0.080174 0.324156 0.126003 C\n0.239702 0.217169 0.596421 C\n0.760298 0.717169 0.403579 C\n0.739702 0.717169 0.903579 C\n0.260298 0.217169 0.096421 C\n0.225839 0.325628 0.696060 C\n0.774161 0.825628 0.303940 C\n0.725839 0.825628 0.803940 C\n0.274161 0.325628 0.196060 C\n0.105725 0.574413 0.683150 C\n0.894275 0.074413 0.316850 C\n0.605725 0.074413 0.816850 C\n0.394275 0.574413 0.183150 C\n0.240731 0.597360 0.659472 C\n0.759269 0.097360 0.340528 C\n0.740731 0.097360 0.840528 C\n0.259269 0.597360 0.159472 C\n0.113419 0.565683 0.762048 C\n0.886581 0.065683 0.237952 C\n0.613419 0.065683 0.737952 C\n0.386581 0.565683 0.262048 C\n0.021924 0.657508 0.663019 C\n0.978076 0.157508 0.336981 C\n0.521924 0.157508 0.836981 C\n0.478076 0.657508 0.163019 C\n0.902686 0.361553 0.605084 C\n0.097314 0.861553 0.394916 C\n0.402686 0.861553 0.894916 C\n0.597314 0.361553 0.105084 C\n0.867501 0.268941 0.640353 C\n0.132499 0.768941 0.359647 C\n0.367501 0.768941 0.859647 C\n0.632499 0.268941 0.140353 C\n0.799525 0.390391 0.552296 C\n0.200475 0.890391 0.447704 C\n0.299525 0.890391 0.947704 C\n0.700475 0.390391 0.052296 C\n0.832267 0.480099 0.513594 C\n0.167733 0.980099 0.486406 C\n0.332267 0.980099 0.986406 C\n0.667733 0.480099 0.013594 C\n0.774379 0.313488 0.499295 C\n0.225621 0.813488 0.500705 C\n0.274379 0.813488 0.000705 C\n0.725621 0.313488 0.999295 C\n0.849909 0.467431 0.724129 C\n0.150091 0.967431 0.275871 C\n0.349909 0.967431 0.775871 C\n0.650091 0.467431 0.224129 C\n0.886195 0.398900 0.782449 C\n0.113805 0.898900 0.217551 C\n0.386195 0.898900 0.717551 C\n0.613805 0.398900 0.282449 C\n0.705364 0.469778 0.712611 C\n0.294637 0.969778 0.287389 C\n0.205364 0.969778 0.787389 C\n0.794636 0.469778 0.212611 C\n0.666994 0.555178 0.670229 C\n0.333006 0.055178 0.329771 C\n0.166994 0.055178 0.829771 C\n0.833006 0.555178 0.170229 C\n0.629324 0.471801 0.779742 C\n0.370676 0.971801 0.220258 C\n0.129324 0.971801 0.720258 C\n0.870676 0.471801 0.279742 C\n0.275164 0.315167 0.622293 C\n0.724836 0.815167 0.377707 C\n0.775164 0.815167 0.877707 C\n0.224836 0.315167 0.122293 C\n0.224240 0.387634 0.573856 N\n0.775760 0.887634 0.426144 N\n0.724240 0.887634 0.926144 N\n0.275760 0.387634 0.073856 N\n0.059377 0.486209 0.648433 N\n0.940623 0.986209 0.351567 N\n0.559377 0.986209 0.851567 N\n0.440623 0.486209 0.148433 N\n",
"nsites": 304,
"nelements": 5,
"elements": [
"Si",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Si",
"density": 0.8497440168087543,
"density_atomic": 0.10225337213155969,
"volume": 2973.0070868359444,
"volume_molar": 5.889429985988026,
"formula_full": "Si4 B8 H200 C84 N8",
"formula_reduced": "SiB2H50C21N2",
"formula_anonymous": "AB2C2D21E50",
"energy": -1653.92830737,
"energy_per_atom": -5.440553642664474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1651.04030737,
"band_gap": 4.3716,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0279822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.413000Z",
"spacegroup": 33
},
{
"id": "mp-1030828",
"created_at": "2022-09-04T14:42:21.674563Z",
"structure_string": "Mg6 Si1 B1 O8\n1.0\n8.676107 0.000000 0.000000\n-0.000000 4.246759 0.000000\n0.000000 0.000000 4.246759\nMg Si B O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249355 0.000000 0.500000 Mg\n0.750645 0.000000 0.500000 Mg\n0.249355 0.500000 -0.000000 Mg\n0.750645 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Si\n0.000000 0.500000 0.500000 B\n0.247031 -0.000000 -0.000000 O\n0.752969 0.000000 0.000000 O\n0.260462 0.500000 0.500000 O\n0.739538 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.3186922770726954,
"density_atomic": 0.10225389303556895,
"volume": 156.4732600883412,
"volume_molar": 5.889399983925505,
"formula_full": "Mg6 Si1 B1 O8",
"formula_reduced": "Mg6SiBO8",
"formula_anonymous": "ABC6D8",
"energy": -98.00899295,
"energy_per_atom": -6.125562059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.51299295,
"band_gap": 0.1007999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.909000Z",
"spacegroup": 123
},
{
"id": "mp-532094",
"created_at": "2022-09-04T14:48:09.415079Z",
"structure_string": "Al24 Co12 O48\n1.0\n2.890931 -5.007239 0.000000\n2.890931 5.007239 0.000000\n0.000000 0.000000 28.374660\nAl Co O\n24 12 48\ndirect\n0.000000 0.000000 0.955855 Al\n0.503494 0.496506 0.895848 Al\n0.993011 0.496506 0.895848 Al\n0.333333 0.666667 0.790847 Al\n0.503494 0.006989 0.895848 Al\n0.835084 0.164916 0.729110 Al\n0.329833 0.164916 0.729110 Al\n0.835084 0.670167 0.729110 Al\n0.166892 0.833108 0.562503 Al\n0.000000 0.000000 0.645429 Al\n0.666215 0.833108 0.562503 Al\n0.166892 0.333785 0.562503 Al\n0.500036 0.499964 0.395659 Al\n0.333333 0.666667 0.479064 Al\n0.999928 0.499964 0.395659 Al\n0.500036 0.000072 0.395659 Al\n0.833286 0.166714 0.228764 Al\n0.666667 0.333333 0.312214 Al\n0.333428 0.166714 0.228764 Al\n0.833286 0.666572 0.228764 Al\n0.168730 0.831270 0.062854 Al\n0.662541 0.831270 0.062854 Al\n0.000000 0.000000 0.145649 Al\n0.168730 0.337459 0.062854 Al\n0.666667 0.333333 0.001750 Co\n0.333333 0.666667 0.980660 Co\n0.000000 0.000000 0.834500 Co\n0.666667 0.333333 0.812914 Co\n0.666667 0.333333 0.499823 Co\n0.333333 0.666667 0.666794 Co\n0.666667 0.333333 0.626022 Co\n0.000000 0.000000 0.458398 Co\n0.000000 0.000000 0.332931 Co\n0.333333 0.666667 0.291415 Co\n0.666667 0.333333 0.123264 Co\n0.333333 0.666667 0.167243 Co\n0.172268 0.344536 0.932855 O\n0.333333 0.666667 0.856814 O\n0.655464 0.827732 0.932855 O\n0.172268 0.827732 0.932855 O\n0.819798 0.180202 0.859936 O\n0.500918 0.001835 0.766155 O\n0.666667 0.333333 0.697282 O\n0.360404 0.180202 0.859936 O\n0.666667 0.333333 0.931793 O\n0.998165 0.499082 0.766155 O\n0.500918 0.499082 0.766155 O\n0.819798 0.639596 0.859936 O\n0.852014 0.704028 0.601950 O\n0.146384 0.853616 0.689271 O\n0.000000 0.000000 0.528424 O\n0.707232 0.853616 0.689271 O\n0.000000 0.000000 0.763872 O\n0.295972 0.147986 0.601950 O\n0.852014 0.147986 0.601950 O\n0.146384 0.292768 0.689271 O\n0.480720 0.519280 0.523412 O\n0.185965 0.371930 0.435189 O\n0.038560 0.519280 0.523412 O\n0.333333 0.666667 0.597122 O\n0.333333 0.666667 0.361404 O\n0.628070 0.814035 0.435189 O\n0.480720 0.961440 0.523412 O\n0.185965 0.814035 0.435189 O\n0.814073 0.185927 0.356572 O\n0.519431 0.038861 0.268237 O\n0.666667 0.333333 0.430254 O\n0.666667 0.333333 0.193966 O\n0.371853 0.185927 0.356572 O\n0.961139 0.480569 0.268237 O\n0.814073 0.628147 0.356572 O\n0.519431 0.480569 0.268237 O\n0.855137 0.710274 0.101243 O\n0.147109 0.852891 0.189936 O\n0.000000 0.000000 0.263516 O\n0.000000 0.000000 0.020921 O\n0.705782 0.852891 0.189936 O\n0.289726 0.144863 0.101243 O\n0.147109 0.294218 0.189936 O\n0.855137 0.144863 0.101243 O\n0.487102 0.512898 0.027644 O\n0.025796 0.512898 0.027644 O\n0.333333 0.666667 0.098445 O\n0.487102 0.974204 0.027644 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.2908805322171,
"density_atomic": 0.10225453468703852,
"volume": 821.4794606135702,
"volume_molar": 5.889363027694994,
"formula_full": "Al24 Co12 O48",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -655.3428126599999,
"energy_per_atom": -7.801700150714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -602.71081266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.1373315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.833000Z",
"spacegroup": 156
},
{
"id": "mp-1078469",
"created_at": "2022-09-04T14:41:15.503479Z",
"structure_string": "Cu2 P2 N4\n1.0\n-2.248549 2.248549 3.868464\n2.248549 -2.248549 3.868464\n2.248549 2.248549 -3.868464\nCu P N\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.375000 0.959401 0.084401 N\n0.875000 0.290599 0.915599 N\n0.709401 0.625000 0.584401 N\n0.040599 0.125000 0.415599 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cu",
"P",
"N"
],
"chemical_system": "Cu-N-P",
"density": 5.201510394722831,
"density_atomic": 0.10225551111608149,
"volume": 78.2353920359199,
"volume_molar": 5.889306790676158,
"formula_full": "Cu2 P2 N4",
"formula_reduced": "CuPN2",
"formula_anonymous": "ABC2",
"energy": -54.88987573,
"energy_per_atom": -6.86123446625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.44587573,
"band_gap": 1.8222999999999985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.013000Z",
"spacegroup": 122
},
{
"id": "mp-1096767",
"created_at": "2022-09-04T14:44:15.633580Z",
"structure_string": "Fe11 Mo1 C4\n1.0\n4.526822 0.000000 0.000000\n0.054743 5.050261 0.000000\n0.003908 0.047505 6.844037\nFe Mo C\n11 1 4\ndirect\n0.832223 0.033511 0.253863 Fe\n0.334004 0.460176 0.750529 Fe\n0.663636 0.541821 0.251735 Fe\n0.166019 0.961690 0.755489 Fe\n0.335145 0.174183 0.081486 Fe\n0.165406 0.675709 0.434187 Fe\n0.663650 0.818799 0.564535 Fe\n0.670152 0.823984 0.924051 Fe\n0.178197 0.684632 0.073721 Fe\n0.830307 0.323638 0.561171 Fe\n0.329187 0.177307 0.437502 Fe\n0.834838 0.318511 0.937877 Mo\n0.436469 0.878181 0.260395 C\n0.944024 0.631361 0.729800 C\n0.062278 0.377925 0.254706 C\n0.554466 0.118573 0.728952 C\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"C"
],
"chemical_system": "C-Fe-Mo",
"density": 8.04744188333424,
"density_atomic": 0.10225872954973708,
"volume": 156.46585939851565,
"volume_molar": 5.889121433951438,
"formula_full": "Fe11 Mo1 C4",
"formula_reduced": "Fe11MoC4",
"formula_anonymous": "AB4C11",
"energy": -139.82239865,
"energy_per_atom": -8.738899915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.82239865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.8764831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.571000Z",
"spacegroup": 1
},
{
"id": "mp-756554",
"created_at": "2022-09-04T14:45:05.003130Z",
"structure_string": "Li4 Cu3 Te1 O8\n1.0\n5.125166 -3.064287 0.000000\n5.125166 3.064287 0.000000\n3.293059 0.000000 4.981260\nLi Cu Te O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Te\n0.730021 0.730021 0.730021 O\n0.230166 0.230166 0.783833 O\n0.230166 0.783833 0.230166 O\n0.269979 0.269979 0.269979 O\n0.783833 0.230166 0.230166 O\n0.769834 0.769834 0.216167 O\n0.769834 0.216167 0.769834 O\n0.216167 0.769834 0.769834 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Li-O-Te",
"density": 5.030582692225254,
"density_atomic": 0.10226179256035942,
"volume": 156.46117283301186,
"volume_molar": 5.8889450392192835,
"formula_full": "Li4 Cu3 Te1 O8",
"formula_reduced": "Li4Cu3TeO8",
"formula_anonymous": "AB3C4D8",
"energy": -87.48795365999999,
"energy_per_atom": -5.467997103749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.99195366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.613000Z",
"spacegroup": 166
},
{
"id": "mp-850397",
"created_at": "2022-09-04T14:43:24.142248Z",
"structure_string": "Li8 Cr4 Fe10 O24\n1.0\n9.079702 0.000000 0.000000\n0.000000 5.124171 0.000000\n0.000000 1.879736 9.668258\nLi Cr Fe O\n8 4 10 24\ndirect\n0.912613 0.005422 0.742926 Li\n0.921038 0.491296 0.257723 Li\n0.583136 0.760024 0.505259 Li\n0.583687 0.503141 0.258919 Li\n0.412613 0.994578 0.257074 Li\n0.421038 0.508704 0.742277 Li\n0.083136 0.239976 0.494741 Li\n0.083687 0.496859 0.741081 Li\n0.748410 0.247717 0.503770 Cr\n0.747290 0.749343 0.998159 Cr\n0.247290 0.250657 0.001841 Cr\n0.248410 0.752283 0.496230 Cr\n0.922015 0.248125 0.004928 Fe\n0.924420 0.749364 0.495317 Fe\n0.748701 0.994585 0.257256 Fe\n0.579961 0.240548 0.997586 Fe\n0.739624 0.511921 0.741416 Fe\n0.424420 0.250636 0.504683 Fe\n0.422015 0.751875 0.995072 Fe\n0.248701 0.005415 0.742744 Fe\n0.239624 0.488079 0.258584 Fe\n0.079961 0.759452 0.002414 Fe\n0.896755 0.115819 0.382164 O\n0.896314 0.879965 0.118248 O\n0.766511 0.868379 0.618184 O\n0.761899 0.134744 0.884707 O\n0.900476 0.386721 0.623593 O\n0.904024 0.619726 0.882077 O\n0.592219 0.131356 0.379976 O\n0.759505 0.627899 0.377357 O\n0.590254 0.858887 0.123174 O\n0.757472 0.369383 0.122063 O\n0.590329 0.624544 0.879322 O\n0.590596 0.387730 0.616805 O\n0.396755 0.884181 0.617836 O\n0.396314 0.120035 0.881752 O\n0.266511 0.131621 0.381816 O\n0.400476 0.613279 0.376407 O\n0.261899 0.865256 0.115293 O\n0.404024 0.380274 0.117923 O\n0.259505 0.372101 0.622643 O\n0.090254 0.141113 0.876826 O\n0.092219 0.868644 0.620024 O\n0.257472 0.630617 0.877937 O\n0.090596 0.612270 0.383195 O\n0.090329 0.375456 0.120678 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.451785582479599,
"density_atomic": 0.10226202567055881,
"volume": 449.8248464996267,
"volume_molar": 5.888931615143793,
"formula_full": "Li8 Cr4 Fe10 O24",
"formula_reduced": "Li4Cr2Fe5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -347.22104051,
"energy_per_atom": -7.548283489347827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.17704051,
"band_gap": 0.8658000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9996617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.069000Z",
"spacegroup": 4
},
{
"id": "mp-752782",
"created_at": "2022-09-04T14:45:55.921818Z",
"structure_string": "Li10 Ti4 Mn6 O20\n1.0\n5.239175 -0.146089 -0.051871\n-0.902886 5.194965 0.217030\n1.236354 -0.946241 14.392258\nLi Ti Mn O\n10 4 6 20\ndirect\n0.018814 0.694718 0.199228 Li\n0.518762 0.194567 0.699365 Li\n0.000049 0.903551 0.391788 Li\n0.499523 0.403736 0.891401 Li\n0.251523 0.243013 0.252737 Li\n0.751553 0.743006 0.752752 Li\n0.481411 0.802518 0.302028 Li\n0.981486 0.302675 0.801899 Li\n0.495998 0.594575 0.110940 Li\n0.996512 0.094465 0.611299 Li\n0.754826 0.374329 0.343773 Ti\n0.257083 0.874125 0.843909 Ti\n0.744464 0.125286 0.157588 Ti\n0.242277 0.625517 0.657427 Ti\n0.499370 0.000910 0.500858 Mn\n0.237939 0.439598 0.449120 Mn\n0.741062 0.938721 0.949251 Mn\n0.995760 0.499197 0.999847 Mn\n0.259374 0.060241 0.052347 Mn\n0.756432 0.561161 0.552291 Mn\n0.633610 0.649821 0.415338 O\n0.136249 0.150922 0.916023 O\n0.865142 0.057279 0.271333 O\n0.365334 0.557610 0.771225 O\n0.846030 0.215225 0.467365 O\n0.342398 0.717196 0.967668 O\n0.099476 0.378119 0.115879 O\n0.601648 0.880862 0.616689 O\n0.097969 0.560372 0.326361 O\n0.598362 0.060582 0.826175 O\n0.400344 0.938272 0.174876 O\n0.900023 0.438102 0.675095 O\n0.396015 0.121205 0.384375 O\n0.893763 0.618638 0.883566 O\n0.649659 0.284265 0.033326 O\n0.153458 0.782400 0.532967 O\n0.633321 0.440813 0.229732 O\n0.133147 0.940507 0.729825 O\n0.864020 0.849364 0.085485 O\n0.361334 0.348355 0.584764 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O-Ti",
"density": 3.8653369517285903,
"density_atomic": 0.10226359015387601,
"volume": 391.14605638049676,
"volume_molar": 5.8888415231056195,
"formula_full": "Li10 Ti4 Mn6 O20",
"formula_reduced": "Li5Ti2Mn3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -308.41914008,
"energy_per_atom": -7.710478501999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.67114008,
"band_gap": 1.4794999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.54e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.136000Z",
"spacegroup": 1
},
{
"id": "mp-1201826",
"created_at": "2022-09-04T14:40:36.434766Z",
"structure_string": "Ag4 H36 C8 N8 O8\n1.0\n0.053972 0.000000 6.336747\n7.798460 0.000000 -2.483057\n0.000000 12.629954 0.000000\nAg H C N O\n4 36 8 8 8\ndirect\n0.272905 0.126005 0.273339 Ag\n0.227095 0.873995 0.773339 Ag\n0.727095 0.873995 0.726661 Ag\n0.772905 0.126005 0.226661 Ag\n0.318921 0.406806 0.397095 H\n0.181079 0.593194 0.897095 H\n0.681079 0.593194 0.602905 H\n0.818921 0.406806 0.102905 H\n0.449754 0.283256 0.455644 H\n0.050246 0.716744 0.955644 H\n0.550246 0.716744 0.544356 H\n0.949754 0.283256 0.044356 H\n0.177794 0.231687 0.461055 H\n0.322206 0.768313 0.961055 H\n0.822206 0.768313 0.538945 H\n0.677794 0.231687 0.038945 H\n0.255346 0.053539 0.065914 H\n0.244654 0.946461 0.565914 H\n0.744654 0.946461 0.934086 H\n0.755346 0.053539 0.434086 H\n0.350315 0.913751 0.127117 H\n0.149685 0.086249 0.627117 H\n0.649685 0.086249 0.872883 H\n0.850315 0.913751 0.372883 H\n0.079583 0.886137 0.126431 H\n0.420417 0.113863 0.626431 H\n0.920417 0.113863 0.873569 H\n0.579583 0.886137 0.373569 H\n0.793964 0.558784 0.388140 H\n0.706036 0.441216 0.888140 H\n0.206036 0.441216 0.611860 H\n0.293964 0.558784 0.111860 H\n0.975773 0.438152 0.351967 H\n0.524227 0.561848 0.851967 H\n0.024227 0.561848 0.648033 H\n0.475773 0.438152 0.148033 H\n0.942312 0.602135 0.267583 H\n0.557688 0.397865 0.767583 H\n0.057688 0.397865 0.732417 H\n0.442312 0.602135 0.232417 H\n0.141349 0.699560 0.404935 C\n0.358651 0.300440 0.904935 C\n0.858651 0.300440 0.595065 C\n0.641349 0.699560 0.095065 C\n0.952623 0.565695 0.350916 C\n0.547377 0.434305 0.850916 C\n0.047377 0.434305 0.649084 C\n0.452623 0.565695 0.149084 C\n0.311710 0.281406 0.412052 N\n0.188290 0.718594 0.912052 N\n0.688290 0.718594 0.587948 N\n0.811710 0.281406 0.087948 N\n0.231816 0.976934 0.132861 N\n0.268184 0.023066 0.632861 N\n0.768184 0.023066 0.867139 N\n0.731816 0.976934 0.367139 N\n0.100002 0.834083 0.439149 O\n0.399998 0.165917 0.939149 O\n0.899998 0.165917 0.560851 O\n0.600002 0.834083 0.060851 O\n0.329202 0.672740 0.411298 O\n0.170798 0.327260 0.911298 O\n0.670798 0.327260 0.588702 O\n0.829202 0.672740 0.088702 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ag",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ag-C-H-N-O",
"density": 2.1330163985775874,
"density_atomic": 0.10226494808363314,
"volume": 625.8253800477194,
"volume_molar": 5.888763327856033,
"formula_full": "Ag4 H36 C8 N8 O8",
"formula_reduced": "AgH9C2(NO)2",
"formula_anonymous": "AB2C2D2E9",
"energy": -351.95948294,
"energy_per_atom": -5.4993669209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.57548294,
"band_gap": 3.2944,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035981,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.735000Z",
"spacegroup": 14
}
]
}