HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11534",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11532",
"results": [
{
"id": "mp-558181",
"created_at": "2022-09-04T14:41:59.273993Z",
"structure_string": "Na12 Si12 B12 O48\n1.0\n7.791469 0.000000 0.000000\n0.000000 8.082833 0.000000\n0.000000 8.064132 14.125507\nNa Si B O\n12 12 12 48\ndirect\n0.510917 0.003138 0.250363 Na\n0.010917 0.996862 0.249637 Na\n0.970676 0.359177 0.412027 Na\n0.470676 0.640823 0.087973 Na\n0.033766 0.705617 0.067650 Na\n0.966234 0.294383 0.932350 Na\n0.989083 0.003138 0.750363 Na\n0.533766 0.294383 0.432350 Na\n0.466234 0.705617 0.567650 Na\n0.029324 0.640823 0.587973 Na\n0.489083 0.996862 0.749637 Na\n0.529324 0.359177 0.912027 Na\n0.289385 0.318711 0.261342 Si\n0.796273 0.338949 0.092565 Si\n0.789385 0.681289 0.238658 Si\n0.710615 0.681289 0.738658 Si\n0.202876 0.024937 0.580915 Si\n0.210615 0.318711 0.761342 Si\n0.703727 0.338949 0.592565 Si\n0.797124 0.975063 0.419085 Si\n0.297124 0.024937 0.080915 Si\n0.203727 0.661051 0.907435 Si\n0.702876 0.975063 0.919085 Si\n0.296273 0.661051 0.407435 Si\n0.827585 0.018469 0.581661 B\n0.329935 0.681564 0.739608 B\n0.327585 0.981531 0.918339 B\n0.173051 0.341666 0.090354 B\n0.672415 0.018469 0.081661 B\n0.170065 0.681564 0.239608 B\n0.172415 0.981531 0.418339 B\n0.670065 0.318436 0.260392 B\n0.326949 0.341666 0.590354 B\n0.673051 0.658334 0.409646 B\n0.829935 0.318436 0.760392 B\n0.826949 0.658334 0.909646 B\n0.171300 0.606248 0.343201 O\n0.776346 0.113006 0.122724 O\n0.243682 0.545101 0.213441 O\n0.751541 0.471530 0.479588 O\n0.989709 0.723859 0.203347 O\n0.828700 0.393752 0.656799 O\n0.505109 0.375568 0.611702 O\n0.748459 0.471530 0.979588 O\n0.005109 0.624432 0.888298 O\n0.332776 0.190037 0.853700 O\n0.995943 0.901040 0.433077 O\n0.004057 0.098960 0.566923 O\n0.010291 0.276141 0.796653 O\n0.994891 0.375568 0.111702 O\n0.247117 0.935276 0.512081 O\n0.276346 0.886994 0.377276 O\n0.495943 0.098960 0.066923 O\n0.672045 0.790353 0.448348 O\n0.723654 0.113006 0.622724 O\n0.747117 0.064724 0.987919 O\n0.494891 0.624432 0.388298 O\n0.728664 0.743119 0.820566 O\n0.172045 0.209647 0.051652 O\n0.671300 0.393752 0.156799 O\n0.743682 0.454899 0.286559 O\n0.504057 0.901040 0.933077 O\n0.256318 0.545101 0.713441 O\n0.733079 0.136968 0.807987 O\n0.233079 0.863032 0.692013 O\n0.271336 0.256881 0.179434 O\n0.489709 0.276141 0.296653 O\n0.510291 0.723859 0.703347 O\n0.223654 0.886994 0.877276 O\n0.832776 0.809963 0.646300 O\n0.228664 0.256881 0.679434 O\n0.827955 0.790353 0.948348 O\n0.252883 0.935276 0.012081 O\n0.248459 0.528470 0.520412 O\n0.667224 0.809963 0.146300 O\n0.771336 0.743119 0.320566 O\n0.752883 0.064724 0.487919 O\n0.756318 0.454899 0.786559 O\n0.328700 0.606248 0.843201 O\n0.251541 0.528470 0.020412 O\n0.167224 0.190037 0.353700 O\n0.266921 0.863032 0.192013 O\n0.766921 0.136968 0.307987 O\n0.327955 0.209647 0.551652 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-Na-O-Si",
"density": 2.8197683343569975,
"density_atomic": 0.09442615123094515,
"volume": 889.5840707788129,
"volume_molar": 6.3776196334331114,
"formula_full": "Na12 Si12 B12 O48",
"formula_reduced": "NaSiBO4",
"formula_anonymous": "ABCD4",
"energy": -643.48961512,
"energy_per_atom": -7.660590656190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.51361512,
"band_gap": 5.448600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.325000Z",
"spacegroup": 14
},
{
"id": "mp-1445845",
"created_at": "2022-09-04T14:41:57.219491Z",
"structure_string": "Zr54 B6 W24\n1.0\n6.125708 -10.610037 0.000000\n6.125708 10.610037 0.000000\n0.000000 0.000000 15.004318\nZr B W\n54 6 24\ndirect\n0.721231 0.036645 0.481678 Zr\n0.387898 0.369978 0.815011 Zr\n0.054564 0.703312 0.148344 Zr\n0.851656 0.906220 0.351253 Zr\n0.518322 0.239554 0.684586 Zr\n0.184989 0.572887 0.017920 Zr\n0.982080 0.167070 0.612102 Zr\n0.648747 0.500403 0.945436 Zr\n0.315414 0.833736 0.278769 Zr\n0.278769 0.963355 0.518322 Zr\n0.945436 0.296688 0.851656 Zr\n0.612102 0.630022 0.184989 Zr\n0.148344 0.093780 0.648747 Zr\n0.815011 0.427113 0.982080 Zr\n0.481678 0.760446 0.315414 Zr\n0.017920 0.832930 0.387898 Zr\n0.684586 0.166264 0.721231 Zr\n0.351253 0.499597 0.054564 Zr\n0.148747 0.703312 0.648344 Zr\n0.815414 0.036645 0.981678 Zr\n0.482080 0.369978 0.315011 Zr\n0.018322 0.833736 0.778769 Zr\n0.684989 0.167070 0.112102 Zr\n0.351656 0.500403 0.445436 Zr\n0.887898 0.572887 0.517920 Zr\n0.554564 0.906220 0.851253 Zr\n0.221231 0.239554 0.184586 Zr\n0.851253 0.296688 0.351656 Zr\n0.517920 0.630022 0.684989 Zr\n0.184586 0.963355 0.018322 Zr\n0.981678 0.166264 0.221231 Zr\n0.648344 0.499597 0.554564 Zr\n0.315011 0.832930 0.887898 Zr\n0.112102 0.427113 0.482080 Zr\n0.778769 0.760446 0.815414 Zr\n0.445436 0.093780 0.148747 Zr\n0.121176 0.166667 0.416667 Zr\n0.787842 0.500000 0.750000 Zr\n0.454509 0.833333 0.083333 Zr\n0.250000 0.037842 0.287842 Zr\n0.916667 0.371176 0.621176 Zr\n0.583333 0.704509 0.954509 Zr\n0.378824 0.295491 0.545491 Zr\n0.045491 0.628824 0.878824 Zr\n0.712158 0.962158 0.212158 Zr\n0.878824 0.833333 0.583333 Zr\n0.545491 0.166667 0.916667 Zr\n0.212158 0.500000 0.250000 Zr\n0.750000 0.962158 0.712158 Zr\n0.416667 0.295491 0.045491 Zr\n0.083333 0.628824 0.378824 Zr\n0.621176 0.704509 0.454509 Zr\n0.287842 0.037842 0.787842 Zr\n0.954509 0.371176 0.121176 Zr\n0.916667 0.166667 0.416667 B\n0.583333 0.500000 0.750000 B\n0.250000 0.833333 0.083333 B\n0.083333 0.833333 0.583333 B\n0.750000 0.166667 0.916667 B\n0.416667 0.500000 0.250000 B\n0.473920 0.166667 0.416667 W\n0.140587 0.500000 0.750000 W\n0.807254 0.833333 0.083333 W\n0.250000 0.390587 0.640587 W\n0.916667 0.723920 0.973920 W\n0.583333 0.057254 0.307254 W\n0.026080 0.942746 0.192746 W\n0.692746 0.276080 0.526080 W\n0.359413 0.609413 0.859413 W\n0.526080 0.833333 0.583333 W\n0.192746 0.166667 0.916667 W\n0.859413 0.500000 0.250000 W\n0.750000 0.609413 0.359413 W\n0.416667 0.942746 0.692746 W\n0.083333 0.276080 0.026080 W\n0.973920 0.057254 0.807254 W\n0.640587 0.390587 0.140587 W\n0.307254 0.723920 0.473920 W\n0.833333 0.666667 0.166667 W\n0.500000 0.000000 0.500000 W\n0.166667 0.333333 0.833333 W\n0.000000 0.000000 0.000000 W\n0.666667 0.333333 0.333333 W\n0.333333 0.666667 0.666667 W\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Zr",
"B",
"W"
],
"chemical_system": "B-W-Zr",
"density": 8.005744455652925,
"density_atomic": 0.043068509389159945,
"volume": 1950.3809440208356,
"volume_molar": 13.98270069108947,
"formula_full": "Zr54 B6 W24",
"formula_reduced": "Zr9BW4",
"formula_anonymous": "AB4C9",
"energy": -757.0584637399999,
"energy_per_atom": -9.012600758809523,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -757.0584637399999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.577000Z",
"spacegroup": 63
},
{
"id": "mp-1195995",
"created_at": "2022-09-04T14:41:56.498614Z",
"structure_string": "Co4 H48 C8 Br16 N8\n1.0\n8.204433 0.000000 0.000000\n0.000000 13.409305 0.000000\n-1.286944 0.000000 11.527408\nCo H C Br N\n4 48 8 16 8\ndirect\n0.732415 0.937755 0.271565 Co\n0.267585 0.437755 0.228435 Co\n0.267585 0.062245 0.728435 Co\n0.732415 0.562245 0.771565 Co\n0.279576 0.723718 0.039101 H\n0.720424 0.223718 0.460899 H\n0.720424 0.276282 0.960899 H\n0.279576 0.776282 0.539101 H\n0.284313 0.800476 0.923671 H\n0.715687 0.300476 0.576329 H\n0.715687 0.199524 0.076329 H\n0.284313 0.699524 0.423671 H\n0.418258 0.816146 0.042184 H\n0.581742 0.316146 0.457816 H\n0.581742 0.183854 0.957816 H\n0.418258 0.683854 0.542184 H\n0.800978 0.837154 0.583375 H\n0.199022 0.337154 0.916625 H\n0.199022 0.162846 0.416625 H\n0.800978 0.662846 0.083375 H\n0.674364 0.933781 0.582706 H\n0.325636 0.433781 0.917294 H\n0.325636 0.066219 0.417294 H\n0.674364 0.566219 0.082706 H\n0.874651 0.951389 0.619557 H\n0.125349 0.451389 0.880443 H\n0.125349 0.048611 0.380443 H\n0.874651 0.548611 0.119557 H\n0.806000 0.358771 0.343364 H\n0.194000 0.858771 0.156636 H\n0.194000 0.641229 0.656636 H\n0.806000 0.141229 0.843364 H\n0.797782 0.440278 0.466384 H\n0.202218 0.940278 0.033616 H\n0.202218 0.559722 0.533616 H\n0.797782 0.059722 0.966384 H\n0.946470 0.341936 0.471245 H\n0.053530 0.841936 0.028755 H\n0.053530 0.658064 0.528755 H\n0.946470 0.158064 0.971245 H\n0.861705 0.838606 0.789105 H\n0.138295 0.338606 0.710895 H\n0.138295 0.161394 0.210895 H\n0.861705 0.661394 0.289105 H\n0.748897 0.953149 0.794726 H\n0.251103 0.453149 0.705274 H\n0.251103 0.046851 0.205274 H\n0.748897 0.546851 0.294726 H\n0.643079 0.839861 0.754171 H\n0.356921 0.339861 0.745829 H\n0.356921 0.160139 0.245829 H\n0.643079 0.660139 0.254171 H\n0.821834 0.364362 0.438078 C\n0.178166 0.864362 0.061922 C\n0.178166 0.635638 0.561922 C\n0.821834 0.135638 0.938078 C\n0.756620 0.881841 0.750375 C\n0.243380 0.381841 0.749625 C\n0.243380 0.118159 0.249625 C\n0.756620 0.618159 0.250375 C\n0.985758 0.880258 0.374080 Br\n0.014242 0.380258 0.125920 Br\n0.014242 0.119742 0.625920 Br\n0.985758 0.619742 0.874080 Br\n0.692463 0.865437 0.079693 Br\n0.307537 0.365437 0.420307 Br\n0.307537 0.134563 0.920307 Br\n0.692463 0.634563 0.579693 Br\n0.755231 0.117294 0.266663 Br\n0.244769 0.617294 0.233337 Br\n0.244769 0.882706 0.733337 Br\n0.755231 0.382706 0.766663 Br\n0.504035 0.892042 0.372295 Br\n0.495965 0.392042 0.127705 Br\n0.495965 0.107958 0.627705 Br\n0.504035 0.607958 0.872295 Br\n0.296993 0.796343 0.013907 N\n0.703007 0.296343 0.486093 N\n0.703007 0.203657 0.986093 N\n0.296993 0.703657 0.513907 N\n0.778411 0.902026 0.626712 N\n0.221589 0.402026 0.873288 N\n0.221589 0.097974 0.373288 N\n0.778411 0.597974 0.126712 N\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Co-H-N",
"density": 2.3185249412235853,
"density_atomic": 0.06623579897327025,
"volume": 1268.1963726881074,
"volume_molar": 9.091972699582383,
"formula_full": "Co4 H48 C8 Br16 N8",
"formula_reduced": "CoH12C2(Br2N)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -401.88224915,
"energy_per_atom": -4.784312489880953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.45024915,
"band_gap": 1.0579,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.8580077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.329000Z",
"spacegroup": 14
},
{
"id": "mp-775170",
"created_at": "2022-09-04T14:42:28.968629Z",
"structure_string": "Li12 Al6 Cr12 Sb6 O48\n1.0\n-5.878385 0.000000 0.000000\n2.930507 5.110257 0.000000\n-0.024223 -0.068305 -28.785650\nLi Al Cr Sb O\n12 6 12 6 48\ndirect\n0.667070 0.333540 0.365910 Li\n0.666788 0.332571 0.699000 Li\n0.666532 0.332577 0.033237 Li\n0.000102 0.000395 0.005531 Li\n0.002667 0.997790 0.836118 Li\n0.999596 0.000595 0.670611 Li\n0.997435 0.995101 0.502039 Li\n0.000247 0.000782 0.338053 Li\n0.000140 0.000569 0.168541 Li\n0.332330 0.668200 0.864888 Li\n0.333653 0.667670 0.197187 Li\n0.333814 0.668658 0.530838 Li\n0.170870 0.341454 0.095166 Al\n0.658820 0.830078 0.428319 Al\n0.658583 0.828972 0.095198 Al\n0.170571 0.829122 0.761781 Al\n0.171450 0.830210 0.428328 Al\n0.170554 0.829099 0.095215 Al\n0.830345 0.169480 0.929329 Cr\n0.830002 0.169958 0.595121 Cr\n0.831230 0.170880 0.261716 Cr\n0.338996 0.169646 0.929257 Cr\n0.338639 0.170248 0.595060 Cr\n0.339781 0.170863 0.261744 Cr\n0.830207 0.660900 0.929285 Cr\n0.829414 0.660794 0.594921 Cr\n0.830905 0.661639 0.261661 Cr\n0.169651 0.339749 0.762124 Cr\n0.170420 0.340609 0.428768 Cr\n0.660307 0.830243 0.762202 Cr\n0.667320 0.333083 0.837452 Sb\n0.665395 0.331181 0.503173 Sb\n0.666797 0.333880 0.169503 Sb\n0.331589 0.668366 0.671229 Sb\n0.335477 0.670741 0.338240 Sb\n0.333282 0.666496 0.005803 Sb\n0.827113 0.154404 0.466724 O\n0.836980 0.163444 0.801957 O\n0.835600 0.165063 0.132368 O\n0.517873 0.035042 0.885735 O\n0.518173 0.035768 0.217961 O\n0.517094 0.034751 0.551760 O\n0.667374 0.335138 0.297329 O\n0.666532 0.334225 0.964852 O\n0.666383 0.334751 0.630679 O\n0.999252 0.999521 0.563394 O\n0.009750 0.990049 0.732694 O\n0.991217 0.982276 0.400890 O\n0.327210 0.154478 0.466775 O\n0.000538 0.000289 0.230011 O\n0.999969 0.999675 0.068821 O\n0.999786 0.999065 0.897580 O\n0.329318 0.165169 0.132419 O\n0.332077 0.157782 0.800399 O\n0.965383 0.481903 0.885870 O\n0.964993 0.481504 0.551354 O\n0.965812 0.482768 0.217996 O\n0.516465 0.482640 0.885414 O\n0.515582 0.481824 0.551355 O\n0.517125 0.483182 0.218085 O\n0.164479 0.329220 0.969678 O\n0.164027 0.330326 0.635362 O\n0.165425 0.331075 0.302430 O\n0.832554 0.665387 0.465972 O\n0.835354 0.671056 0.132496 O\n0.842364 0.667989 0.800482 O\n0.482105 0.518154 0.718968 O\n0.488103 0.525656 0.386557 O\n0.481287 0.518755 0.054273 O\n0.035545 0.523321 0.719659 O\n0.037938 0.525841 0.386575 O\n0.324317 0.675619 0.796378 O\n0.341742 0.683526 0.461903 O\n0.333401 0.666930 0.128059 O\n0.669491 0.835890 0.635245 O\n0.670523 0.835633 0.969631 O\n0.671649 0.837166 0.301925 O\n0.037817 0.518945 0.054293 O\n0.476726 0.964141 0.719696 O\n0.482199 0.964470 0.386924 O\n0.480801 0.961628 0.054347 O\n0.164946 0.835520 0.969558 O\n0.165491 0.836954 0.301894 O\n0.164033 0.835950 0.634883 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"Al",
"Cr",
"Sb",
"O"
],
"chemical_system": "Al-Cr-Li-O-Sb",
"density": 4.546661883988995,
"density_atomic": 0.0971409792748177,
"volume": 864.7225983007535,
"volume_molar": 6.1993823872858025,
"formula_full": "Li12 Al6 Cr12 Sb6 O48",
"formula_reduced": "Li2AlCr2SbO8",
"formula_anonymous": "ABC2D2E8",
"energy": -633.4102508000001,
"energy_per_atom": -7.540598223809525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.4462508,
"band_gap": 2.0373,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0015572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.912000Z",
"spacegroup": 1
},
{
"id": "mp-1208651",
"created_at": "2022-09-04T14:42:14.585504Z",
"structure_string": "Y4 Mg16 Si16 O48\n1.0\n7.317533 -7.317533 5.565419\n7.317533 7.317533 -5.565419\n-7.317533 7.317533 5.565419\nY Mg Si O\n4 16 16 48\ndirect\n0.500000 0.000000 0.500000 Y\n0.750000 0.500000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.250000 0.500000 0.750000 Y\n0.201764 0.443567 0.130419 Mg\n0.686851 0.556433 0.758196 Mg\n0.008196 0.571345 0.951763 Mg\n0.048237 0.056433 0.619581 Mg\n0.380419 0.428655 0.436851 Mg\n0.563149 0.943567 0.991804 Mg\n0.241804 0.928655 0.798237 Mg\n0.869581 0.071345 0.313149 Mg\n0.379559 0.245851 0.601332 Mg\n0.355480 0.754149 0.133708 Mg\n0.383708 0.278228 0.129559 Mg\n0.870441 0.254149 0.148668 Mg\n0.851332 0.721772 0.105480 Mg\n0.894520 0.745851 0.616292 Mg\n0.866292 0.221772 0.620441 Mg\n0.398668 0.778228 0.644520 Mg\n0.625000 0.250000 0.875000 Si\n0.625000 0.750000 0.375000 Si\n0.625000 0.250000 0.375000 Si\n0.125000 0.750000 0.375000 Si\n0.125000 0.250000 0.375000 Si\n0.125000 0.750000 0.875000 Si\n0.125000 0.250000 0.875000 Si\n0.625000 0.750000 0.875000 Si\n0.254218 0.656967 0.322072 Si\n0.665105 0.343033 0.597250 Si\n0.847250 0.432145 0.004218 Si\n0.995782 0.843033 0.427928 Si\n0.572072 0.567855 0.415105 Si\n0.584895 0.156967 0.152750 Si\n0.402750 0.067855 0.745782 Si\n0.677928 0.932145 0.334895 Si\n0.294789 0.059259 0.323141 O\n0.263882 0.940741 0.235530 O\n0.485530 0.471648 0.044789 O\n0.955211 0.440741 0.426859 O\n0.573141 0.528352 0.013882 O\n0.986118 0.559259 0.514470 O\n0.764470 0.028352 0.705211 O\n0.676859 0.971648 0.736118 O\n0.019109 0.161342 0.183560 O\n0.022218 0.838658 0.857766 O\n0.107766 0.335548 0.769109 O\n0.230891 0.338658 0.566440 O\n0.433560 0.664452 0.772218 O\n0.227782 0.661342 0.892234 O\n0.142234 0.164452 0.980891 O\n0.816440 0.835548 0.977782 O\n0.411529 0.432757 0.273639 O\n0.840882 0.567243 0.978772 O\n0.228772 0.637890 0.161529 O\n0.838471 0.067243 0.476361 O\n0.523639 0.362110 0.590882 O\n0.409118 0.932757 0.771228 O\n0.021228 0.862110 0.588471 O\n0.726361 0.137890 0.159118 O\n0.252842 0.519949 0.334397 O\n0.814448 0.480051 0.732893 O\n0.982893 0.418445 0.002842 O\n0.997158 0.980051 0.415603 O\n0.584397 0.581555 0.564448 O\n0.435552 0.019949 0.017107 O\n0.267107 0.081555 0.747158 O\n0.665603 0.918445 0.185552 O\n0.514785 0.321480 0.818410 O\n0.496930 0.678520 0.193305 O\n0.443305 0.196375 0.264785 O\n0.735215 0.178520 0.931590 O\n0.068410 0.803625 0.246930 O\n0.753070 0.821480 0.556695 O\n0.806695 0.303625 0.485215 O\n0.181590 0.696375 0.503070 O\n0.683663 0.210975 0.617534 O\n0.406559 0.789025 0.472688 O\n0.722688 0.566129 0.433663 O\n0.566337 0.289025 0.132466 O\n0.867534 0.433871 0.156559 O\n0.843441 0.710975 0.277312 O\n0.527312 0.933871 0.316337 O\n0.382466 0.066129 0.593441 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Y",
"density": 2.732914350844166,
"density_atomic": 0.07046801678002049,
"volume": 1192.0301413082507,
"volume_molar": 8.545920596572591,
"formula_full": "Y4 Mg16 Si16 O48",
"formula_reduced": "YMg4(SiO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -538.2946657299999,
"energy_per_atom": -6.408269830119046,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.56666573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.34887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.930000Z",
"spacegroup": 88
},
{
"id": "mp-530277",
"created_at": "2022-09-04T14:42:12.231660Z",
"structure_string": "Li20 Co22 O42\n1.0\n10.017292 0.006704 33.359343\n1.431319 2.442685 9.101009\n0.000947 0.005276 28.593437\nLi Co O\n20 22 42\ndirect\n0.000051 0.999309 0.000103 Li\n0.142757 0.000300 0.000042 Li\n0.283435 0.999880 0.002695 Li\n0.142806 0.000691 0.333230 Li\n0.428618 0.000285 0.999871 Li\n0.285793 0.999923 0.333273 Li\n0.571450 0.992471 0.002484 Li\n0.142734 0.999694 0.666965 Li\n0.428524 0.000482 0.333239 Li\n0.714333 0.999518 0.000094 Li\n0.283454 0.007979 0.666631 Li\n0.571408 0.007529 0.330849 Li\n0.857064 0.000077 0.000060 Li\n0.429007 0.998523 0.666655 Li\n0.714239 0.999715 0.333462 Li\n0.859422 0.000120 0.330638 Li\n0.713850 0.001477 0.666679 Li\n0.000100 0.999700 0.333291 Li\n0.859403 0.992021 0.666703 Li\n0.000123 0.000306 0.666369 Li\n0.071429 0.500000 0.166667 Co\n0.214155 0.499918 0.166879 Co\n0.071546 0.499593 0.500047 Co\n0.356724 0.499445 0.167405 Co\n0.214167 0.500598 0.499964 Co\n0.500020 0.499971 0.166679 Co\n0.071312 0.500407 0.833286 Co\n0.356711 0.502271 0.499809 Co\n0.642837 0.500029 0.166655 Co\n0.213593 0.501148 0.833723 Co\n0.499872 0.500870 0.498845 Co\n0.786133 0.500555 0.165929 Co\n0.571429 0.000000 0.666667 Co\n0.356037 0.503372 0.834500 Co\n0.642987 0.503443 0.499728 Co\n0.928702 0.500082 0.166455 Co\n0.499870 0.496557 0.833605 Co\n0.786820 0.496628 0.498833 Co\n0.642985 0.499130 0.834488 Co\n0.929264 0.498852 0.499610 Co\n0.786146 0.497729 0.833524 Co\n0.928690 0.499402 0.833369 Co\n0.108642 0.238615 0.079858 O\n0.251205 0.237932 0.080394 O\n0.034215 0.761385 0.253476 O\n0.109199 0.237990 0.412699 O\n0.394212 0.238869 0.079920 O\n0.176823 0.761450 0.253744 O\n0.251111 0.239793 0.413213 O\n0.537047 0.237292 0.080456 O\n0.034222 0.760404 0.587127 O\n0.319856 0.761235 0.253703 O\n0.108635 0.239596 0.746206 O\n0.394187 0.239830 0.412970 O\n0.680002 0.239285 0.079795 O\n0.176807 0.761278 0.587160 O\n0.462855 0.760715 0.253539 O\n0.251044 0.241358 0.746099 O\n0.537033 0.241658 0.412325 O\n0.823002 0.238765 0.079631 O\n0.033658 0.762010 0.920634 O\n0.319049 0.762957 0.587346 O\n0.605810 0.762708 0.252878 O\n0.400037 0.229078 0.743061 O\n0.677237 0.229324 0.419624 O\n0.966034 0.238550 0.079590 O\n0.176692 0.761593 0.920525 O\n0.465632 0.741134 0.590224 O\n0.748645 0.761131 0.253414 O\n0.536866 0.240952 0.747237 O\n0.823930 0.237743 0.412237 O\n0.318928 0.762257 0.921096 O\n0.605991 0.759048 0.586096 O\n0.891652 0.762068 0.252940 O\n0.677225 0.258866 0.743109 O\n0.966165 0.238407 0.412808 O\n0.465620 0.770676 0.913709 O\n0.742820 0.770922 0.590272 O\n0.823809 0.237043 0.745987 O\n0.605824 0.758342 0.921008 O\n0.891813 0.758642 0.587234 O\n0.966050 0.238722 0.746173 O\n0.748670 0.760170 0.920363 O\n0.891746 0.760207 0.920120 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 5.005609823067639,
"density_atomic": 0.12015881727027804,
"volume": 699.0747904172146,
"volume_molar": 5.011817606738054,
"formula_full": "Li20 Co22 O42",
"formula_reduced": "Li10Co11O21",
"formula_anonymous": "A10B11C21",
"energy": -545.47747693,
"energy_per_atom": -6.493779487261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.58747693,
"band_gap": 0.5341000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0014601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.011000Z",
"spacegroup": 2
},
{
"id": "mp-24729",
"created_at": "2022-09-04T14:42:09.042413Z",
"structure_string": "Rb4 Ga8 P8 H20 O44\n1.0\n9.745159 0.000000 0.000000\n0.000000 9.764883 0.000000\n0.000000 7.650701 9.616650\nRb Ga P H O\n4 8 8 20 44\ndirect\n0.694035 0.382574 0.600671 Rb\n0.194035 0.617426 0.899329 Rb\n0.305965 0.617426 0.399329 Rb\n0.805965 0.382574 0.100671 Rb\n0.727967 0.717661 0.184895 Ga\n0.227967 0.282339 0.315105 Ga\n0.272033 0.282339 0.815105 Ga\n0.772033 0.717661 0.684895 Ga\n0.455008 0.982316 0.629099 Ga\n0.955008 0.017684 0.870901 Ga\n0.544992 0.017684 0.370901 Ga\n0.044992 0.982316 0.129099 Ga\n0.527121 0.354405 0.350090 P\n0.027121 0.645595 0.149910 P\n0.472879 0.645595 0.649910 P\n0.972879 0.354405 0.850090 P\n0.682897 0.841992 0.867855 P\n0.182897 0.158008 0.632145 P\n0.317103 0.158008 0.132145 P\n0.817103 0.841992 0.367855 P\n0.417588 0.800559 0.967873 H\n0.917588 0.199441 0.532127 H\n0.582412 0.199441 0.032127 H\n0.082412 0.800559 0.467873 H\n0.364629 0.647681 0.120884 H\n0.864629 0.352319 0.379116 H\n0.635371 0.352319 0.879116 H\n0.135371 0.647681 0.620884 H\n0.526777 0.930161 0.176619 H\n0.026777 0.069839 0.323381 H\n0.473223 0.069839 0.823381 H\n0.973223 0.930161 0.676619 H\n0.476203 0.840045 0.105224 H\n0.976203 0.159955 0.394776 H\n0.523797 0.159955 0.894776 H\n0.023797 0.840045 0.605224 H\n0.703718 0.048157 0.521909 H\n0.203718 0.951843 0.978091 H\n0.296282 0.951843 0.478091 H\n0.796282 0.048157 0.021909 H\n0.359769 0.776171 0.043904 O\n0.859769 0.223829 0.456096 O\n0.640231 0.223829 0.956096 O\n0.140231 0.776171 0.543904 O\n0.553669 0.854986 0.151200 O\n0.053669 0.145014 0.348800 O\n0.446331 0.145014 0.848800 O\n0.946331 0.854986 0.651200 O\n0.643637 0.946565 0.557304 O\n0.143637 0.053435 0.942696 O\n0.356363 0.053435 0.442696 O\n0.856363 0.946565 0.057304 O\n0.508882 0.227905 0.511828 O\n0.008882 0.772095 0.988172 O\n0.491118 0.772095 0.488172 O\n0.991118 0.227905 0.011828 O\n0.884037 0.567116 0.220263 O\n0.384037 0.432884 0.279737 O\n0.115963 0.432884 0.779737 O\n0.615963 0.567116 0.720263 O\n0.412091 0.743450 0.701416 O\n0.912091 0.256550 0.798584 O\n0.587909 0.256550 0.298584 O\n0.087909 0.743450 0.201416 O\n0.620359 0.502079 0.316226 O\n0.120359 0.497921 0.183774 O\n0.379641 0.497921 0.683774 O\n0.879641 0.502079 0.816226 O\n0.536722 0.920247 0.802284 O\n0.036722 0.079753 0.697716 O\n0.463278 0.079753 0.197716 O\n0.963278 0.920247 0.302284 O\n0.280829 0.999961 0.696501 O\n0.780829 0.000039 0.803499 O\n0.719171 0.000039 0.303499 O\n0.219171 0.999961 0.196501 O\n0.771165 0.716086 0.339421 O\n0.271165 0.283914 0.160579 O\n0.228835 0.283914 0.660579 O\n0.728835 0.716086 0.839421 O\n0.667785 0.733001 0.026463 O\n0.167785 0.266999 0.473537 O\n0.332215 0.266999 0.973537 O\n0.832215 0.733001 0.526463 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-O-P-Rb",
"density": 3.3960742346724677,
"density_atomic": 0.09179087346276327,
"volume": 915.1236591519768,
"volume_molar": 6.560718438356507,
"formula_full": "Rb4 Ga8 P8 H20 O44",
"formula_reduced": "RbGa2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -534.96999118,
"energy_per_atom": -6.368690371190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.74199118,
"band_gap": 4.0351,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.545000Z",
"spacegroup": 14
},
{
"id": "mp-1198207",
"created_at": "2022-09-04T14:42:08.399135Z",
"structure_string": "H48 W4 C8 S16 N8\n1.0\n7.245448 0.000000 0.000000\n0.000000 9.657793 0.000000\n0.000000 0.000000 16.237122\nH W C S N\n48 4 8 16 8\ndirect\n0.135114 0.884508 0.605519 H\n0.364886 0.384508 0.894481 H\n0.635114 0.115492 0.394481 H\n0.864886 0.615492 0.105519 H\n0.864886 0.115492 0.394481 H\n0.635114 0.615492 0.105519 H\n0.364886 0.884508 0.605519 H\n0.135114 0.384508 0.894481 H\n0.250000 0.037829 0.594667 H\n0.250000 0.537829 0.905333 H\n0.750000 0.962171 0.405333 H\n0.750000 0.462171 0.094667 H\n0.127153 0.021589 0.731684 H\n0.372847 0.521589 0.768316 H\n0.627153 0.978411 0.268316 H\n0.872847 0.478411 0.231684 H\n0.872847 0.978411 0.268316 H\n0.627153 0.478411 0.231684 H\n0.372847 0.021589 0.731684 H\n0.127153 0.521589 0.768316 H\n0.250000 0.862248 0.746173 H\n0.250000 0.362248 0.753827 H\n0.750000 0.137752 0.253827 H\n0.750000 0.637752 0.246173 H\n0.134820 0.608357 0.430032 H\n0.365180 0.108357 0.069968 H\n0.634820 0.391643 0.569968 H\n0.865180 0.891643 0.930032 H\n0.865180 0.391643 0.569968 H\n0.634820 0.891643 0.930032 H\n0.365180 0.608357 0.430032 H\n0.134820 0.108357 0.069968 H\n0.250000 0.758145 0.437275 H\n0.250000 0.258145 0.062725 H\n0.750000 0.241855 0.562725 H\n0.750000 0.741855 0.937275 H\n0.373851 0.730113 0.298683 H\n0.126149 0.230113 0.201317 H\n0.873851 0.269887 0.701317 H\n0.626149 0.769887 0.798683 H\n0.626149 0.269887 0.701317 H\n0.873851 0.769887 0.798683 H\n0.126149 0.730113 0.298683 H\n0.373851 0.230113 0.201317 H\n0.250000 0.569578 0.291910 H\n0.250000 0.069578 0.208090 H\n0.750000 0.430422 0.708090 H\n0.750000 0.930422 0.791910 H\n0.250000 0.241501 0.449648 W\n0.250000 0.741501 0.050352 W\n0.750000 0.758499 0.550352 W\n0.750000 0.258499 0.949648 W\n0.250000 0.962427 0.714465 C\n0.250000 0.462427 0.785535 C\n0.750000 0.037573 0.285535 C\n0.750000 0.537573 0.214465 C\n0.250000 0.674098 0.318071 C\n0.250000 0.174098 0.181929 C\n0.750000 0.325902 0.681929 C\n0.750000 0.825902 0.818071 C\n0.250000 0.020747 0.413987 S\n0.250000 0.520747 0.086013 S\n0.750000 0.979253 0.586013 S\n0.750000 0.479253 0.913987 S\n0.250000 0.262420 0.585561 S\n0.250000 0.762420 0.914439 S\n0.750000 0.737580 0.414439 S\n0.750000 0.237580 0.085561 S\n0.003176 0.345707 0.399735 S\n0.496824 0.845707 0.100265 S\n0.503176 0.654293 0.600265 S\n0.996824 0.154293 0.899735 S\n0.996824 0.654293 0.600265 S\n0.503176 0.154293 0.899735 S\n0.496824 0.345707 0.399735 S\n0.003176 0.845707 0.100265 S\n0.250000 0.940784 0.624086 N\n0.250000 0.440784 0.875914 N\n0.750000 0.059216 0.375914 N\n0.750000 0.559216 0.124086 N\n0.250000 0.661610 0.409596 N\n0.250000 0.161610 0.090404 N\n0.750000 0.338390 0.590404 N\n0.750000 0.838390 0.909596 N\n",
"nsites": 84,
"nelements": 5,
"elements": [
"H",
"W",
"C",
"S",
"N"
],
"chemical_system": "C-H-N-S-W",
"density": 2.1994313610954084,
"density_atomic": 0.07393108767754475,
"volume": 1136.1932123381096,
"volume_molar": 8.145613637210316,
"formula_full": "H48 W4 C8 S16 N8",
"formula_reduced": "H12WC2(S2N)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -458.8709151,
"energy_per_atom": -5.462748989285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.9349151,
"band_gap": 2.2426,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.034000Z",
"spacegroup": 62
},
{
"id": "mp-740735",
"created_at": "2022-09-04T14:42:14.856742Z",
"structure_string": "P8 H40 N8 O28\n1.0\n11.457537 0.000000 0.000000\n0.000000 8.326760 0.000000\n0.000000 2.548678 8.956890\nP H N O\n8 40 8 28\ndirect\n0.481165 0.251752 0.183674 P\n0.981165 0.748248 0.316326 P\n0.518835 0.748248 0.816326 P\n0.018835 0.251752 0.683674 P\n0.506276 0.865055 0.306677 P\n0.006276 0.134945 0.193323 P\n0.493724 0.134945 0.693323 P\n0.993724 0.865055 0.806677 P\n0.819959 0.987654 0.550399 H\n0.319959 0.012346 0.949601 H\n0.180041 0.012346 0.449601 H\n0.680041 0.987654 0.050399 H\n0.788148 0.128447 0.038604 H\n0.288148 0.871553 0.461396 H\n0.211852 0.871553 0.961396 H\n0.711852 0.128447 0.538604 H\n0.195485 0.030286 0.039148 H\n0.695485 0.969714 0.460852 H\n0.804515 0.969714 0.960852 H\n0.304515 0.030286 0.539148 H\n0.707000 0.120437 0.880439 H\n0.207000 0.879563 0.619561 H\n0.293000 0.879563 0.119561 H\n0.793000 0.120437 0.380439 H\n0.374053 0.523396 0.731285 H\n0.874053 0.476604 0.768715 H\n0.625947 0.476604 0.268715 H\n0.125947 0.523396 0.231285 H\n0.244990 0.398760 0.980600 H\n0.744990 0.601240 0.519400 H\n0.755010 0.601240 0.019400 H\n0.255010 0.398760 0.480600 H\n0.701897 0.422506 0.631801 H\n0.201897 0.577494 0.868199 H\n0.298103 0.577494 0.368199 H\n0.798103 0.422506 0.131801 H\n0.704259 0.680266 0.779073 H\n0.204259 0.319734 0.720927 H\n0.295741 0.319734 0.220927 H\n0.795741 0.680266 0.279073 H\n0.110562 0.270973 0.321636 H\n0.610562 0.729027 0.178364 H\n0.889438 0.729027 0.678364 H\n0.389438 0.270973 0.821636 H\n0.521353 0.698559 0.587627 H\n0.021353 0.301441 0.912373 H\n0.478647 0.301441 0.412373 H\n0.978647 0.698559 0.087627 H\n0.754998 0.054510 0.481165 N\n0.254998 0.945490 0.018835 N\n0.245002 0.945490 0.518835 N\n0.745002 0.054510 0.981165 N\n0.774601 0.495177 0.595409 N\n0.274601 0.504823 0.904591 N\n0.225399 0.504823 0.404591 N\n0.725399 0.495177 0.095409 N\n0.525947 0.060321 0.287268 O\n0.025947 0.939679 0.212732 O\n0.474053 0.939679 0.712732 O\n0.974053 0.060321 0.787268 O\n0.691402 0.555764 0.223353 O\n0.191402 0.444236 0.276647 O\n0.308598 0.444236 0.776647 O\n0.808598 0.555764 0.723353 O\n0.513857 0.353455 0.304735 O\n0.013857 0.646545 0.195265 O\n0.486143 0.646545 0.695265 O\n0.986143 0.353455 0.804735 O\n0.340632 0.220241 0.212187 O\n0.840632 0.779759 0.287813 O\n0.659368 0.779759 0.787813 O\n0.159368 0.220241 0.712187 O\n0.569830 0.840700 0.159808 O\n0.069830 0.159300 0.340192 O\n0.430170 0.159300 0.840192 O\n0.930170 0.840700 0.659808 O\n0.577083 0.775291 0.443405 O\n0.077083 0.224709 0.056595 O\n0.422917 0.224709 0.556595 O\n0.922917 0.775291 0.943405 O\n0.378039 0.821502 0.306391 O\n0.878039 0.178498 0.193609 O\n0.621961 0.178498 0.693609 O\n0.121961 0.821502 0.806391 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.6481410985838352,
"density_atomic": 0.09830027430623112,
"volume": 854.5245737394179,
"volume_molar": 6.126270554687826,
"formula_full": "P8 H40 N8 O28",
"formula_reduced": "P2H10N2O7",
"formula_anonymous": "A2B2C7D10",
"energy": -490.83579891,
"energy_per_atom": -5.843283320357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -468.71179891,
"band_gap": 4.7107,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007725,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.689000Z",
"spacegroup": 14
},
{
"id": "mp-1177593",
"created_at": "2022-09-04T14:42:15.195018Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.091627 0.000000 0.000000\n0.000000 10.459433 0.000000\n0.000000 0.008759 14.292422\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750261 0.998366 0.667085 Li\n0.249871 0.999170 0.999940 Li\n0.750129 0.999170 0.999940 Li\n0.250289 0.999244 0.333274 Li\n0.749711 0.999244 0.333274 Li\n0.249739 0.998366 0.667085 Li\n0.249944 0.501203 0.500590 Li\n0.750056 0.501203 0.500590 Li\n0.250231 0.501227 0.166852 Li\n0.749769 0.501227 0.166852 Li\n0.249212 0.500906 0.833080 Li\n0.750788 0.500906 0.833080 Li\n0.000000 0.218697 0.159782 Mn\n0.000000 0.218908 0.493232 Mn\n0.500000 0.281267 0.659908 Mn\n0.500000 0.280558 0.992560 Mn\n0.000000 0.218526 0.825398 Fe\n0.500000 0.281100 0.325790 Fe\n0.000000 0.719817 0.007975 Fe\n0.000000 0.719561 0.341818 Fe\n0.000000 0.722650 0.674341 Co\n0.500000 0.778153 0.840112 Co\n0.500000 0.780687 0.506540 Co\n0.500000 0.781703 0.173185 Co\n0.500000 0.091220 0.806490 P\n0.500000 0.091740 0.139372 P\n0.500000 0.091946 0.471479 P\n0.000000 0.407949 0.306390 P\n0.000000 0.408670 0.639435 P\n0.000000 0.407175 0.971003 P\n0.500000 0.595195 0.360679 P\n0.500000 0.596300 0.027562 P\n0.500000 0.596743 0.694181 P\n0.000000 0.904867 0.860256 P\n0.000000 0.903627 0.194296 P\n0.000000 0.903169 0.527961 P\n0.000000 0.040563 0.236986 O\n0.000000 0.040122 0.570255 O\n0.000000 0.042621 0.901869 O\n0.500000 0.095259 0.578929 O\n0.500000 0.094119 0.913816 O\n0.500000 0.096151 0.246880 O\n0.298297 0.162023 0.094362 O\n0.701703 0.162023 0.094362 O\n0.298700 0.162620 0.426373 O\n0.701300 0.162620 0.426373 O\n0.297191 0.163110 0.762678 O\n0.702809 0.163110 0.762678 O\n0.798429 0.338110 0.594411 O\n0.201571 0.338110 0.594411 O\n0.796822 0.336568 0.262686 O\n0.203178 0.336568 0.262686 O\n0.798362 0.336480 0.926263 O\n0.201638 0.336480 0.926263 O\n0.000000 0.405954 0.413556 O\n0.000000 0.404313 0.078624 O\n0.000000 0.403680 0.747075 O\n0.500000 0.457651 0.402158 O\n0.500000 0.459033 0.069367 O\n0.500000 0.459546 0.736558 O\n0.000000 0.544591 0.263756 O\n0.000000 0.544990 0.930559 O\n0.000000 0.546743 0.599313 O\n0.500000 0.598183 0.253204 O\n0.500000 0.598443 0.919905 O\n0.500000 0.598171 0.586590 O\n0.297872 0.667196 0.072132 O\n0.297969 0.666246 0.405692 O\n0.296677 0.667621 0.738358 O\n0.703323 0.667621 0.738358 O\n0.702128 0.667196 0.072132 O\n0.702031 0.666246 0.405692 O\n0.795902 0.834728 0.904256 O\n0.204098 0.834728 0.904256 O\n0.795934 0.832942 0.238174 O\n0.796532 0.831701 0.571929 O\n0.204066 0.832942 0.238174 O\n0.203468 0.831701 0.571929 O\n0.000000 0.902160 0.752579 O\n0.000000 0.903315 0.420372 O\n0.000000 0.903829 0.086671 O\n0.500000 0.954332 0.764562 O\n0.500000 0.953714 0.098898 O\n0.500000 0.953370 0.431509 O\n",
"nsites": 84,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.467925048624598,
"density_atomic": 0.09224270074797024,
"volume": 910.6411598843866,
"volume_molar": 6.528582436516003,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.8433207100001,
"energy_per_atom": -7.545753817976191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.61932071,
"band_gap": 2.4137000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.930000Z",
"spacegroup": 6
},
{
"id": "mp-1227006",
"created_at": "2022-09-04T14:42:21.629107Z",
"structure_string": "Dy12 Cd72\n1.0\n-7.817697 7.872304 7.984599\n7.817697 -7.872304 7.984599\n7.817698 7.872304 -7.984599\nDy Cd\n12 72\ndirect\n0.807450 0.509517 0.702067 Dy\n0.192550 0.490483 0.297933 Dy\n0.192550 0.894617 0.702067 Dy\n0.807450 0.105383 0.297933 Dy\n0.108457 0.301907 0.806549 Dy\n0.891543 0.698093 0.193451 Dy\n0.495358 0.301907 0.193451 Dy\n0.504642 0.698093 0.806549 Dy\n0.301089 0.189598 0.490687 Dy\n0.698911 0.810402 0.509313 Dy\n0.301089 0.810402 0.111492 Dy\n0.698911 0.189598 0.888508 Dy\n0.999992 0.678562 0.001996 Cd\n0.323433 0.321438 0.321430 Cd\n0.000008 0.002003 0.678570 Cd\n0.676567 0.997997 0.998004 Cd\n0.000008 0.321438 0.998005 Cd\n0.676567 0.678562 0.678570 Cd\n0.999992 0.997997 0.321430 Cd\n0.323433 0.002003 0.001996 Cd\n0.741617 0.647175 0.905559 Cd\n0.258383 0.352825 0.094441 Cd\n0.258383 0.163942 0.905559 Cd\n0.741617 0.836058 0.094441 Cd\n0.856114 0.090678 0.765436 Cd\n0.143886 0.909322 0.234564 Cd\n0.325241 0.090678 0.234564 Cd\n0.674759 0.909322 0.765436 Cd\n0.095340 0.241220 0.336560 Cd\n0.904660 0.758780 0.663440 Cd\n0.095340 0.758780 0.854121 Cd\n0.904660 0.241220 0.145879 Cd\n0.596014 0.248775 0.652761 Cd\n0.403986 0.751225 0.347239 Cd\n0.403986 0.056747 0.652761 Cd\n0.596014 0.943253 0.347239 Cd\n0.941850 0.347269 0.594581 Cd\n0.058150 0.652731 0.405419 Cd\n0.752688 0.347269 0.405419 Cd\n0.247312 0.652731 0.594581 Cd\n0.345598 0.404214 0.749811 Cd\n0.654402 0.595786 0.250189 Cd\n0.345598 0.595786 0.941384 Cd\n0.654402 0.404214 0.058616 Cd\n0.589435 0.589435 0.000000 Cd\n0.410565 0.410565 0.000000 Cd\n0.594856 0.000000 0.594856 Cd\n0.405144 0.000000 0.405144 Cd\n0.000000 0.404287 0.404287 Cd\n0.000000 0.595713 0.595713 Cd\n0.778537 0.455322 0.918977 Cd\n0.463655 0.544678 0.323215 Cd\n0.221463 0.140440 0.676785 Cd\n0.536345 0.859560 0.081023 Cd\n0.860284 0.083728 0.542377 Cd\n0.139716 0.682093 0.223444 Cd\n0.541351 0.317907 0.457623 Cd\n0.458649 0.916272 0.776556 Cd\n0.318739 0.459486 0.540356 Cd\n0.919131 0.778384 0.459644 Cd\n0.080869 0.540514 0.859253 Cd\n0.681261 0.221616 0.140747 Cd\n0.221463 0.544678 0.081023 Cd\n0.536345 0.455322 0.676785 Cd\n0.778537 0.859560 0.323215 Cd\n0.463655 0.140440 0.918977 Cd\n0.139716 0.916272 0.457623 Cd\n0.860284 0.317907 0.776556 Cd\n0.458649 0.682093 0.542377 Cd\n0.541351 0.083728 0.223444 Cd\n0.681261 0.540514 0.459644 Cd\n0.080869 0.221616 0.540356 Cd\n0.919131 0.459486 0.140747 Cd\n0.318739 0.778384 0.859253 Cd\n0.500000 0.308719 0.808719 Cd\n0.500000 0.691281 0.191281 Cd\n0.692280 0.192280 0.500000 Cd\n0.307720 0.807720 0.500000 Cd\n0.189064 0.500000 0.689064 Cd\n0.810936 0.500000 0.310936 Cd\n0.914668 0.823784 0.909116 Cd\n0.085332 0.176216 0.090884 Cd\n0.085332 0.994448 0.909116 Cd\n0.914668 0.005552 0.090884 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Dy",
"Cd"
],
"chemical_system": "Cd-Dy",
"density": 8.484853337621344,
"density_atomic": 0.04273517299548451,
"volume": 1965.5940086840324,
"volume_molar": 14.091766425366554,
"formula_full": "Dy12 Cd72",
"formula_reduced": "DyCd6",
"formula_anonymous": "AB6",
"energy": -136.15483952,
"energy_per_atom": -1.6208909466666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.15483952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.649000Z",
"spacegroup": 71
},
{
"id": "mp-735566",
"created_at": "2022-09-04T14:42:25.125658Z",
"structure_string": "K4 Fe8 P8 H20 O44\n1.0\n9.800687 0.000000 0.000000\n0.000000 9.866073 0.000000\n0.000000 7.652525 9.636161\nK Fe P H O\n4 8 8 20 44\ndirect\n0.696029 0.381299 0.601709 K\n0.803971 0.381299 0.101709 K\n0.303971 0.618701 0.398291 K\n0.196029 0.618701 0.898291 K\n0.053713 0.977764 0.128854 Fe\n0.446287 0.977764 0.628854 Fe\n0.946287 0.022236 0.871146 Fe\n0.553713 0.022236 0.371146 Fe\n0.726072 0.709146 0.192453 Fe\n0.773928 0.709146 0.692453 Fe\n0.273928 0.290854 0.807547 Fe\n0.226072 0.290854 0.307547 Fe\n0.527702 0.352747 0.354993 P\n0.972298 0.352747 0.854993 P\n0.472298 0.647253 0.645007 P\n0.027702 0.647253 0.145007 P\n0.677170 0.839457 0.871242 P\n0.822830 0.839457 0.371242 P\n0.322830 0.160543 0.128758 P\n0.177170 0.160543 0.628758 P\n0.798779 0.042357 0.033095 H\n0.701221 0.042357 0.533095 H\n0.201221 0.957643 0.966905 H\n0.298779 0.957643 0.466905 H\n0.472016 0.852935 0.103963 H\n0.027984 0.852935 0.603963 H\n0.527984 0.147065 0.896037 H\n0.972016 0.147065 0.396037 H\n0.521412 0.932756 0.180173 H\n0.978588 0.932756 0.680173 H\n0.478588 0.067244 0.819827 H\n0.021412 0.067244 0.319827 H\n0.586727 0.197120 0.040919 H\n0.913273 0.197120 0.540919 H\n0.413273 0.802880 0.959081 H\n0.086727 0.802880 0.459081 H\n0.639871 0.345733 0.888763 H\n0.860129 0.345733 0.388763 H\n0.360129 0.654267 0.111237 H\n0.139871 0.654267 0.611237 H\n0.592742 0.262603 0.299585 O\n0.907258 0.262603 0.799585 O\n0.407258 0.737397 0.700415 O\n0.092742 0.737397 0.200415 O\n0.621433 0.495173 0.329211 O\n0.878567 0.495173 0.829211 O\n0.378567 0.504827 0.670789 O\n0.121433 0.504827 0.170789 O\n0.505777 0.221573 0.515016 O\n0.994223 0.221573 0.015016 O\n0.494223 0.778427 0.484984 O\n0.005777 0.778427 0.984984 O\n0.887735 0.564927 0.218416 O\n0.612265 0.564927 0.718416 O\n0.112265 0.435073 0.781584 O\n0.387735 0.435073 0.281584 O\n0.729658 0.715099 0.844820 O\n0.770342 0.715099 0.344820 O\n0.270342 0.284901 0.155180 O\n0.229658 0.284901 0.655180 O\n0.531022 0.908642 0.807384 O\n0.968978 0.908642 0.307384 O\n0.468978 0.091358 0.192616 O\n0.031022 0.091358 0.692616 O\n0.770669 0.999524 0.805509 O\n0.729331 0.999524 0.305509 O\n0.229331 0.000476 0.194491 O\n0.270669 0.000476 0.694491 O\n0.663643 0.735480 0.029407 O\n0.836357 0.735480 0.529407 O\n0.336357 0.264520 0.970593 O\n0.163643 0.264520 0.470593 O\n0.856387 0.942639 0.062152 O\n0.643613 0.942639 0.562152 O\n0.143613 0.057361 0.937848 O\n0.356387 0.057361 0.437848 O\n0.544609 0.850893 0.160875 O\n0.955391 0.850893 0.660875 O\n0.455391 0.149107 0.839125 O\n0.044609 0.149107 0.339125 O\n0.651859 0.222159 0.969237 O\n0.848141 0.222159 0.469237 O\n0.348141 0.777841 0.030763 O\n0.151859 0.777841 0.530763 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-K-O-P",
"density": 2.807020834365457,
"density_atomic": 0.0901517983474762,
"volume": 931.7617789080031,
"volume_molar": 6.680000699252373,
"formula_full": "K4 Fe8 P8 H20 O44",
"formula_reduced": "KFe2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -568.58051072,
"energy_per_atom": -6.768815603809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -520.30451072,
"band_gap": 2.4267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.008117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.590000Z",
"spacegroup": 14
}
]
}