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=10208",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10206",
"results": [
{
"id": "mp-1213921",
"created_at": "2022-09-04T14:43:04.333301Z",
"structure_string": "Co2 Bi12 P4 O28 F4\n1.0\n2.798177 8.398665 0.000000\n-2.798177 8.398665 0.000000\n0.000000 5.782445 15.895264\nCo Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.893398 0.886502 0.326036 Bi\n0.106602 0.113498 0.673964 Bi\n0.113498 0.106602 0.173964 Bi\n0.886502 0.893398 0.826036 Bi\n0.769272 0.830856 0.165126 Bi\n0.230728 0.169144 0.834874 Bi\n0.169144 0.230728 0.334874 Bi\n0.830856 0.769272 0.665126 Bi\n0.577155 0.545122 0.328574 Bi\n0.422845 0.454878 0.671426 Bi\n0.454878 0.422845 0.171426 Bi\n0.545122 0.577155 0.828574 Bi\n0.635060 0.648320 0.996101 P\n0.364940 0.351680 0.003899 P\n0.351680 0.364940 0.503899 P\n0.648320 0.635060 0.496101 P\n0.830150 0.050096 0.112785 O\n0.169850 0.949904 0.887215 O\n0.949904 0.169850 0.387215 O\n0.050096 0.830150 0.612785 O\n0.219638 0.780362 0.250000 O\n0.780362 0.219638 0.750000 O\n0.717530 0.282470 0.250000 O\n0.282470 0.717530 0.750000 O\n0.626553 0.175156 0.514348 O\n0.373447 0.824844 0.485652 O\n0.824844 0.373447 0.985652 O\n0.175156 0.626553 0.014348 O\n0.384575 0.781869 0.050180 O\n0.615425 0.218131 0.949820 O\n0.218131 0.615425 0.449820 O\n0.781869 0.384575 0.550180 O\n0.384366 0.203156 0.087468 O\n0.615634 0.796844 0.912532 O\n0.796844 0.615634 0.412532 O\n0.203156 0.384366 0.587468 O\n0.405534 0.930654 0.243923 O\n0.594466 0.069346 0.756077 O\n0.069346 0.594466 0.256077 O\n0.930654 0.405534 0.743923 O\n0.567918 0.094065 0.258398 O\n0.432082 0.905935 0.741602 O\n0.905935 0.432082 0.241602 O\n0.094065 0.567918 0.758398 O\n0.367291 0.234590 0.447097 F\n0.632709 0.765410 0.552903 F\n0.765410 0.632709 0.052903 F\n0.234590 0.367291 0.947097 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Co",
"Bi",
"P",
"O",
"F"
],
"chemical_system": "Bi-Co-F-O-P",
"density": 7.275765029880144,
"density_atomic": 0.06692475993119609,
"volume": 747.1076482217333,
"volume_molar": 8.998374840927683,
"formula_full": "Co2 Bi12 P4 O28 F4",
"formula_reduced": "CoBi6P2(O7F)2",
"formula_anonymous": "AB2C2D6E14",
"energy": -330.60946094,
"energy_per_atom": -6.6121892188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.24946094,
"band_gap": 1.7039999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.518000Z",
"spacegroup": 15
},
{
"id": "mp-698096",
"created_at": "2022-09-04T14:42:59.614959Z",
"structure_string": "La10 Fe2 Re6 O32\n1.0\n4.007375 4.044248 -0.379117\n3.988262 -4.033808 9.937741\n8.013028 -8.080894 -0.693028\nLa Fe Re O\n10 2 6 32\ndirect\n0.999884 0.500083 0.249921 La\n0.000009 0.500003 0.750027 La\n0.023819 0.196787 0.158138 La\n0.024266 0.197437 0.657624 La\n0.975620 0.802549 0.842178 La\n0.976106 0.803152 0.342213 La\n0.503136 0.207486 0.912149 La\n0.503174 0.207261 0.413162 La\n0.496639 0.792800 0.086813 La\n0.496980 0.792372 0.587854 La\n0.500012 0.999972 0.249951 Fe\n0.499818 0.999925 0.749939 Fe\n0.999589 0.999941 0.499834 Re\n0.000344 0.000063 0.000141 Re\n0.444817 0.604789 0.920146 Re\n0.444235 0.605706 0.419444 Re\n0.555666 0.394266 0.080514 Re\n0.555277 0.395262 0.579899 Re\n0.306157 0.434265 0.937780 O\n0.306131 0.435815 0.436958 O\n0.693914 0.564257 0.063013 O\n0.693870 0.565732 0.562268 O\n0.221171 0.674467 0.775360 O\n0.220411 0.674786 0.275013 O\n0.779429 0.325217 0.225035 O\n0.779005 0.325570 0.724626 O\n0.549925 0.798733 0.874719 O\n0.546784 0.802753 0.371827 O\n0.453135 0.197319 0.128106 O\n0.450058 0.201261 0.625280 O\n0.921448 0.816305 0.052552 O\n0.920043 0.815999 0.552681 O\n0.080036 0.183867 0.947448 O\n0.078541 0.183772 0.447484 O\n0.231010 0.635025 0.034130 O\n0.232229 0.636029 0.533758 O\n0.768070 0.363923 0.966306 O\n0.768740 0.365054 0.465878 O\n0.697237 0.634320 0.795043 O\n0.696999 0.635588 0.295030 O\n0.303048 0.364456 0.205105 O\n0.302854 0.365659 0.704892 O\n0.810475 0.996056 0.654814 O\n0.818438 0.996812 0.153707 O\n0.181782 0.003204 0.346346 O\n0.189391 0.003855 0.845164 O\n0.713548 0.039052 0.394131 O\n0.717252 0.039523 0.892046 O\n0.282767 0.960449 0.607820 O\n0.286708 0.961026 0.105732 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"La",
"Fe",
"Re",
"O"
],
"chemical_system": "Fe-La-O-Re",
"density": 7.801494630995528,
"density_atomic": 0.07505141638447554,
"volume": 666.2099452441853,
"volume_molar": 8.024020131944754,
"formula_full": "La10 Fe2 Re6 O32",
"formula_reduced": "La5FeRe3O16",
"formula_anonymous": "AB3C5D16",
"energy": -446.98032668,
"energy_per_atom": -8.939606533600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.48432668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2824736,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.506000Z",
"spacegroup": 2
},
{
"id": "mp-1176648",
"created_at": "2022-09-04T14:43:05.199771Z",
"structure_string": "Na10 Fe4 P4 C4 O28\n1.0\n8.427249 0.000000 0.000000\n1.969059 8.268969 0.000000\n0.125825 0.003648 9.000659\nNa Fe P C O\n10 4 4 4 28\ndirect\n0.499134 0.269652 0.924143 Na\n0.003804 0.758656 0.912660 Na\n0.615243 0.880119 0.738020 Na\n0.139239 0.380238 0.733904 Na\n0.877896 0.118243 0.732051 Na\n0.122104 0.881757 0.267949 Na\n0.384757 0.119881 0.261980 Na\n0.860761 0.619762 0.266096 Na\n0.996196 0.241344 0.087340 Na\n0.500866 0.730348 0.075857 Na\n0.724234 0.517893 0.645285 Fe\n0.239977 0.003970 0.656862 Fe\n0.760023 0.996030 0.343138 Fe\n0.275766 0.482107 0.354715 Fe\n0.520543 0.230095 0.584980 P\n0.018130 0.724805 0.576575 P\n0.479457 0.769905 0.415020 P\n0.981870 0.275195 0.423425 P\n0.258395 0.993623 0.948040 C\n0.769164 0.493525 0.926753 C\n0.741605 0.006377 0.051960 C\n0.230836 0.506475 0.073247 C\n0.734491 0.015407 0.908745 O\n0.209949 0.512516 0.933725 O\n0.140656 0.097677 0.883024 O\n0.654889 0.604552 0.864532 O\n0.366456 0.898565 0.865026 O\n0.858568 0.388323 0.834812 O\n0.589580 0.355517 0.674657 O\n0.075639 0.850028 0.674160 O\n0.392710 0.178767 0.688361 O\n0.891903 0.661030 0.675324 O\n0.056267 0.201777 0.570152 O\n0.557574 0.696982 0.562899 O\n0.662463 0.081462 0.550601 O\n0.163573 0.577456 0.538456 O\n0.337537 0.918538 0.449399 O\n0.836427 0.422544 0.461544 O\n0.943733 0.798223 0.429848 O\n0.442426 0.303018 0.437101 O\n0.607290 0.821233 0.311639 O\n0.924361 0.149972 0.325840 O\n0.108097 0.338970 0.324676 O\n0.410420 0.644483 0.325343 O\n0.633544 0.101435 0.134974 O\n0.141432 0.611677 0.165188 O\n0.345111 0.395448 0.135468 O\n0.859344 0.902323 0.116976 O\n0.265509 0.984593 0.091255 O\n0.790051 0.487484 0.066275 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.8413043329365095,
"density_atomic": 0.07971838761243666,
"volume": 627.2078688179542,
"volume_molar": 7.55426814360267,
"formula_full": "Na10 Fe4 P4 C4 O28",
"formula_reduced": "Na5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -357.40242201,
"energy_per_atom": -7.1480484402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.14242201,
"band_gap": 1.5341999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9998233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.913000Z",
"spacegroup": 2
},
{
"id": "mp-1208797",
"created_at": "2022-09-04T14:43:00.528644Z",
"structure_string": "Tb4 S6 O40\n1.0\n3.325287 6.705755 0.000000\n-3.325287 6.705755 0.000000\n0.000000 2.756384 18.146424\nTb S O\n4 6 40\ndirect\n0.812391 0.848083 0.893201 Tb\n0.187609 0.151917 0.106799 Tb\n0.151917 0.187609 0.606799 Tb\n0.848083 0.812391 0.393201 Tb\n0.756860 0.812643 0.589858 S\n0.243140 0.187357 0.410142 S\n0.187357 0.243140 0.910142 S\n0.812643 0.756860 0.089858 S\n0.710099 0.289901 0.750000 S\n0.289901 0.710099 0.250000 S\n0.348514 0.272683 0.682706 O\n0.651486 0.727317 0.317294 O\n0.727317 0.651486 0.817294 O\n0.272683 0.348514 0.182706 O\n0.304465 0.391618 0.571741 O\n0.695535 0.608382 0.428259 O\n0.608382 0.695535 0.928259 O\n0.391618 0.304465 0.071741 O\n0.524211 0.883501 0.612352 O\n0.475789 0.116499 0.387648 O\n0.116499 0.475789 0.887648 O\n0.883501 0.524211 0.112352 O\n0.768106 0.904579 0.514375 O\n0.231894 0.095421 0.485625 O\n0.095421 0.231894 0.985625 O\n0.904579 0.768106 0.014375 O\n0.538939 0.389480 0.693616 O\n0.461061 0.610520 0.306384 O\n0.610520 0.461061 0.806384 O\n0.389480 0.538939 0.193616 O\n0.814196 0.892180 0.646386 O\n0.185804 0.107820 0.353614 O\n0.107820 0.185804 0.853614 O\n0.892180 0.814196 0.146386 O\n0.437509 0.092127 0.909249 O\n0.562491 0.907873 0.090751 O\n0.907873 0.562491 0.590751 O\n0.092127 0.437509 0.409249 O\n0.109701 0.877960 0.625869 O\n0.890299 0.122040 0.374131 O\n0.122040 0.890299 0.874131 O\n0.877960 0.109701 0.125869 O\n0.801617 0.136407 0.932882 O\n0.198383 0.863593 0.067118 O\n0.863593 0.198383 0.567118 O\n0.136407 0.801617 0.432882 O\n0.756050 0.077706 0.786646 O\n0.243950 0.922294 0.213354 O\n0.922294 0.243950 0.713354 O\n0.077706 0.756050 0.286646 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tb",
"S",
"O"
],
"chemical_system": "O-S-Tb",
"density": 3.0122930920686226,
"density_atomic": 0.061783447466655275,
"volume": 809.2782460380697,
"volume_molar": 9.747175023294337,
"formula_full": "Tb4 S6 O40",
"formula_reduced": "Tb2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.7690696,
"energy_per_atom": -5.975381392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.2890696,
"band_gap": 0.2494,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9794568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.522000Z",
"spacegroup": 15
},
{
"id": "mp-1225635",
"created_at": "2022-09-04T14:43:03.258651Z",
"structure_string": "Fe8 Co2 Bi10 O30\n1.0\n5.604312 0.000000 0.000000\n-2.755649 9.462365 0.000000\n-2.764430 -2.659314 11.926149\nFe Co Bi O\n8 2 10 30\ndirect\n0.367402 0.189173 0.543714 Fe\n0.763323 0.787607 0.744008 Fe\n0.165135 0.388609 0.945444 Fe\n0.662811 0.886238 0.442514 Fe\n0.063615 0.489145 0.642611 Fe\n0.465954 0.087856 0.845265 Fe\n0.866230 0.688476 0.046428 Fe\n0.270995 0.290410 0.244849 Fe\n0.568056 0.995790 0.144868 Co\n0.971481 0.599342 0.342653 Co\n0.094866 0.900120 0.296885 Bi\n0.499558 0.502469 0.496810 Bi\n0.900737 0.099172 0.699959 Bi\n0.299134 0.701831 0.903049 Bi\n0.708699 0.302918 0.104040 Bi\n0.001550 0.000567 0.004064 Bi\n0.401320 0.600987 0.203159 Bi\n0.801274 0.199552 0.399429 Bi\n0.197343 0.797570 0.596071 Bi\n0.599442 0.399993 0.799397 Bi\n0.392230 0.676374 0.715845 O\n0.794530 0.277571 0.919930 O\n0.187759 0.874444 0.117674 O\n0.609611 0.477395 0.318358 O\n0.996929 0.072137 0.515233 O\n0.902595 0.764682 0.898711 O\n0.308275 0.365767 0.100424 O\n0.704103 0.962353 0.294215 O\n0.105851 0.567550 0.492782 O\n0.509707 0.166892 0.698257 O\n0.673695 0.847315 0.062018 O\n0.080529 0.450994 0.260936 O\n0.478051 0.044329 0.454904 O\n0.874008 0.645484 0.654857 O\n0.277045 0.245643 0.857694 O\n0.054872 0.467587 0.798172 O\n0.461424 0.064601 0.000857 O\n0.861066 0.661565 0.201305 O\n0.260531 0.266427 0.397372 O\n0.655980 0.865679 0.596787 O\n0.097974 0.576272 0.019326 O\n0.498029 0.170109 0.217445 O\n0.890684 0.768171 0.414420 O\n0.296449 0.376426 0.616387 O\n0.699100 0.977169 0.817664 O\n0.526016 0.546606 0.958614 O\n0.934642 0.149283 0.158492 O\n0.317306 0.740964 0.358802 O\n0.726595 0.344831 0.555483 O\n0.127490 0.945554 0.757816 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-Fe-O",
"density": 8.229680981547,
"density_atomic": 0.07905835469514906,
"volume": 632.4442267082488,
"volume_molar": 7.617336312172852,
"formula_full": "Fe8 Co2 Bi10 O30",
"formula_reduced": "Fe4Co(BiO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -348.66191672,
"energy_per_atom": -6.9732383344,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.72791672,
"band_gap": 1.4885000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.9994175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.190000Z",
"spacegroup": 1
},
{
"id": "mp-1201226",
"created_at": "2022-09-04T14:43:03.505435Z",
"structure_string": "Zn4 P4 H20 O22\n1.0\n7.658677 -0.072329 0.123944\n0.355796 7.834098 0.135596\n0.052109 -0.056297 9.550418\nZn P H O\n4 4 20 22\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.499557 0.498702 0.251130 Zn\n0.500443 0.501298 0.748870 Zn\n0.726422 0.615325 0.486910 P\n0.273578 0.384675 0.513090 P\n0.370474 0.716441 0.012932 P\n0.629526 0.283559 0.987068 P\n0.899328 0.671049 0.472366 H\n0.100672 0.328951 0.527634 H\n0.287705 0.880076 0.020335 H\n0.712295 0.119924 0.979665 H\n0.527713 0.886601 0.774705 H\n0.472287 0.113399 0.225295 H\n0.533789 0.090409 0.763529 H\n0.466211 0.909591 0.236471 H\n0.838005 0.072997 0.395838 H\n0.161995 0.927003 0.604162 H\n0.727653 0.241716 0.436476 H\n0.272347 0.758284 0.563524 H\n0.899174 0.420044 0.264155 H\n0.100826 0.579956 0.735845 H\n0.106786 0.408688 0.254833 H\n0.893214 0.591312 0.745167 H\n0.747315 0.731723 0.102364 H\n0.252685 0.268277 0.897636 H\n0.931190 0.812890 0.140945 H\n0.068810 0.187110 0.859055 H\n0.596869 0.760534 0.455072 O\n0.403131 0.239466 0.544928 O\n0.715380 0.541583 0.637393 O\n0.284620 0.458417 0.362607 O\n0.709965 0.472373 0.375284 O\n0.290035 0.527627 0.624716 O\n0.239407 0.578919 0.041292 O\n0.760593 0.421081 0.958708 O\n0.459839 0.708828 0.866561 O\n0.540161 0.291172 0.133439 O\n0.506624 0.711466 0.133409 O\n0.493376 0.288534 0.866591 O\n0.568346 0.983067 0.715333 O\n0.431654 0.016933 0.284667 O\n0.747103 0.120127 0.461199 O\n0.252897 0.879873 0.538801 O\n0.999272 0.379731 0.204403 O\n0.000728 0.620269 0.795597 O\n0.875009 0.727943 0.083871 O\n0.124991 0.272057 0.916129 O\n0.992914 0.984380 0.262300 O\n0.007086 0.015620 0.737700 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.1947140257251516,
"density_atomic": 0.08721977132539652,
"volume": 573.2645160632412,
"volume_molar": 6.904559216892239,
"formula_full": "Zn4 P4 H20 O22",
"formula_reduced": "Zn2P2H10O11",
"formula_anonymous": "A2B2C10D11",
"energy": -275.21982404,
"energy_per_atom": -5.5043964808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.10582404,
"band_gap": 0.1221999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0018663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.516000Z",
"spacegroup": 2
},
{
"id": "mp-707319",
"created_at": "2022-09-04T14:43:05.596856Z",
"structure_string": "Bi2 H6 Ru6 C18 O18\n1.0\n8.323669 0.000000 0.000000\n-3.395353 -8.741631 0.000000\n-3.945512 1.044411 -12.011946\nBi H Ru C O\n2 6 6 18 18\ndirect\n0.492845 0.215087 0.597149 Bi\n0.507155 0.784913 0.402851 Bi\n0.507489 0.145491 0.858825 H\n0.492511 0.854509 0.141175 H\n0.343143 0.314252 0.794720 H\n0.656857 0.685748 0.205280 H\n0.662247 0.406091 0.852899 H\n0.337753 0.593909 0.147101 H\n0.298483 0.119784 0.749255 Ru\n0.701517 0.880216 0.250745 Ru\n0.709325 0.240827 0.820908 Ru\n0.290675 0.759173 0.179092 Ru\n0.508537 0.453297 0.734640 Ru\n0.491463 0.546703 0.265360 Ru\n0.212746 0.092672 0.875988 C\n0.787254 0.907328 0.124012 C\n0.080422 0.110275 0.638225 C\n0.919578 0.889725 0.361775 C\n0.264856 0.912536 0.712773 C\n0.735144 0.087464 0.287227 C\n0.726197 0.050109 0.792242 C\n0.273803 0.949891 0.207758 C\n0.827518 0.271572 0.980825 C\n0.172482 0.728428 0.019175 C\n0.916623 0.357144 0.778411 C\n0.083377 0.642856 0.221589 C\n0.698663 0.600382 0.689993 C\n0.301337 0.399618 0.310007 C\n0.505944 0.579913 0.850421 C\n0.494056 0.420087 0.149579 C\n0.320770 0.484051 0.614557 C\n0.679230 0.515949 0.385443 C\n0.153292 0.076390 0.948992 O\n0.846708 0.923610 0.051008 O\n0.944578 0.107230 0.573448 O\n0.055422 0.892770 0.426552 O\n0.245719 0.786462 0.693427 O\n0.754281 0.213538 0.306573 O\n0.736646 0.933253 0.776635 O\n0.263354 0.066747 0.223365 O\n0.907350 0.290370 0.075542 O\n0.092650 0.709630 0.924458 O\n0.043323 0.431112 0.753872 O\n0.956677 0.568888 0.246128 O\n0.815238 0.692262 0.665069 O\n0.184762 0.307738 0.334931 O\n0.495497 0.654178 0.917119 O\n0.504503 0.345822 0.082881 O\n0.205740 0.502868 0.542804 O\n0.794260 0.497132 0.457196 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Bi",
"H",
"Ru",
"C",
"O"
],
"chemical_system": "Bi-C-H-O-Ru",
"density": 2.915590632691399,
"density_atomic": 0.05720702474483934,
"volume": 874.0185357133175,
"volume_molar": 10.52692529782937,
"formula_full": "Bi2 H6 Ru6 C18 O18",
"formula_reduced": "BiH3Ru3(CO)9",
"formula_anonymous": "AB3C3D9E9",
"energy": -381.36180627,
"energy_per_atom": -7.6272361254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.92180627,
"band_gap": 2.2639,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.338000Z",
"spacegroup": 2
},
{
"id": "mp-1214361",
"created_at": "2022-09-04T14:42:17.104541Z",
"structure_string": "Ca4 Mn6 Si6 H6 O28\n1.0\n6.202882 0.000000 0.000000\n0.000000 9.083094 0.000000\n0.000000 3.774280 9.643896\nCa Mn Si H O\n4 6 6 6 28\ndirect\n0.250000 0.204301 0.179904 Ca\n0.750000 0.795699 0.820096 Ca\n0.250000 0.330018 0.812620 Ca\n0.750000 0.669982 0.187380 Ca\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.250000 0.663979 0.004778 Si\n0.750000 0.336021 0.995222 Si\n0.250000 0.707463 0.698598 Si\n0.750000 0.292537 0.301402 Si\n0.250000 0.806732 0.311804 Si\n0.750000 0.193268 0.688196 Si\n0.250000 0.084679 0.662886 H\n0.750000 0.915321 0.337114 H\n0.250000 0.491848 0.236901 H\n0.750000 0.508152 0.763099 H\n0.250000 0.291175 0.485880 H\n0.750000 0.708825 0.514120 H\n0.250000 0.060978 0.883144 O\n0.750000 0.939022 0.116856 O\n0.465212 0.693099 0.336205 O\n0.534788 0.306901 0.663795 O\n0.965212 0.306901 0.663795 O\n0.034788 0.693099 0.336205 O\n0.250000 0.491174 0.141231 O\n0.750000 0.508826 0.858769 O\n0.469438 0.816158 0.668183 O\n0.530562 0.183842 0.331817 O\n0.969438 0.183842 0.331817 O\n0.030562 0.816158 0.668183 O\n0.250000 0.914013 0.409242 O\n0.750000 0.085987 0.590758 O\n0.250000 0.945608 0.153582 O\n0.750000 0.054392 0.846418 O\n0.250000 0.574186 0.627305 O\n0.750000 0.425814 0.372695 O\n0.250000 0.602613 0.870637 O\n0.750000 0.397387 0.129363 O\n0.250000 0.105189 0.562673 O\n0.750000 0.894811 0.437327 O\n0.477129 0.757676 0.003776 O\n0.522871 0.242324 0.996224 O\n0.977129 0.242324 0.996224 O\n0.022871 0.757676 0.003776 O\n0.250000 0.411511 0.436753 O\n0.750000 0.588489 0.563247 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-Si",
"density": 3.399875919799757,
"density_atomic": 0.09202168003390254,
"volume": 543.3502190090319,
"volume_molar": 6.544263001698436,
"formula_full": "Ca4 Mn6 Si6 H6 O28",
"formula_reduced": "Ca2Mn3Si3H3O14",
"formula_anonymous": "A2B3C3D3E14",
"energy": -384.63915786,
"energy_per_atom": -7.6927831572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.39515786,
"band_gap": 1.7368000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0055704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.536000Z",
"spacegroup": 11
},
{
"id": "mp-1211761",
"created_at": "2022-09-04T14:42:19.209495Z",
"structure_string": "K6 Zr12 Be2 Cl30\n1.0\n5.783657 8.328753 0.000000\n-5.783657 8.328753 0.000000\n0.000000 0.688801 14.316648\nK Zr Be Cl\n6 12 2 30\ndirect\n0.938078 0.061922 0.250000 K\n0.061922 0.938078 0.750000 K\n0.641059 0.132113 0.567980 K\n0.358941 0.867887 0.432020 K\n0.867887 0.358941 0.932020 K\n0.132113 0.641059 0.067980 K\n0.547111 0.848228 0.134073 Zr\n0.452889 0.151772 0.865927 Zr\n0.151772 0.452889 0.365927 Zr\n0.848228 0.547111 0.634073 Zr\n0.270099 0.998790 0.001309 Zr\n0.729901 0.001210 0.998691 Zr\n0.001210 0.729901 0.498691 Zr\n0.998790 0.270099 0.501309 Zr\n0.425002 0.197658 0.097178 Zr\n0.574998 0.802342 0.902822 Zr\n0.802342 0.574998 0.402822 Zr\n0.197658 0.425002 0.597178 Zr\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.290742 0.842842 0.150477 Cl\n0.709258 0.157158 0.849523 Cl\n0.157158 0.709258 0.349523 Cl\n0.842842 0.290742 0.650477 Cl\n0.578264 0.671353 0.289240 Cl\n0.421736 0.328647 0.710760 Cl\n0.328647 0.421736 0.210760 Cl\n0.671353 0.578264 0.789240 Cl\n0.675196 0.220334 0.101990 Cl\n0.324804 0.779666 0.898010 Cl\n0.779666 0.324804 0.398010 Cl\n0.220334 0.675196 0.601990 Cl\n0.481730 0.048511 0.251411 Cl\n0.518270 0.951489 0.748589 Cl\n0.951489 0.518270 0.248589 Cl\n0.048511 0.481730 0.751411 Cl\n0.618775 0.632230 0.540401 Cl\n0.381225 0.367770 0.459599 Cl\n0.367770 0.381225 0.959599 Cl\n0.632230 0.618775 0.040401 Cl\n0.806386 0.841727 0.145727 Cl\n0.193614 0.158273 0.854273 Cl\n0.158273 0.193614 0.354273 Cl\n0.841727 0.806386 0.645727 Cl\n0.780844 0.839813 0.399232 Cl\n0.219156 0.160187 0.600768 Cl\n0.160187 0.219156 0.100768 Cl\n0.839813 0.780844 0.899232 Cl\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 50,
"nelements": 4,
"elements": [
"K",
"Zr",
"Be",
"Cl"
],
"chemical_system": "Be-Cl-K-Zr",
"density": 2.902505344495895,
"density_atomic": 0.036250679329942526,
"volume": 1379.284496848056,
"volume_molar": 16.61249077620954,
"formula_full": "K6 Zr12 Be2 Cl30",
"formula_reduced": "K3Zr6BeCl15",
"formula_anonymous": "AB3C6D15",
"energy": -276.07965779,
"energy_per_atom": -5.5215931558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.65965779,
"band_gap": 0.9268999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.222000Z",
"spacegroup": 15
},
{
"id": "mp-1101632",
"created_at": "2022-09-04T14:42:27.124960Z",
"structure_string": "Tc12 Bi2 O36\n1.0\n5.116544 5.121510 0.000000\n-5.116544 5.121510 0.000000\n0.000000 5.091700 15.357558\nTc Bi O\n12 2 36\ndirect\n0.000000 0.500000 0.000000 Tc\n0.500000 0.500000 0.000000 Tc\n0.163569 0.165447 0.667807 Tc\n0.834991 0.334531 0.833652 Tc\n0.836431 0.834553 0.332193 Tc\n0.665470 0.165009 0.666348 Tc\n0.500000 0.500000 0.500000 Tc\n0.500000 0.000000 0.500000 Tc\n0.334531 0.834991 0.333652 Tc\n0.165447 0.163569 0.167807 Tc\n0.165009 0.665470 0.166348 Tc\n0.834553 0.836431 0.832193 Tc\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.000000 Bi\n0.701078 0.298922 0.750000 O\n0.249681 0.411623 0.578999 O\n0.352711 0.974309 0.418295 O\n0.052905 0.302878 0.749009 O\n0.154342 0.400500 0.198662 O\n0.947603 0.201225 0.606671 O\n0.945999 0.054001 0.250000 O\n0.026558 0.278349 0.080770 O\n0.025691 0.647289 0.081705 O\n0.721651 0.973442 0.419230 O\n0.671703 0.412265 0.580690 O\n0.520496 0.276215 0.462505 O\n0.599500 0.845658 0.301338 O\n0.723785 0.479504 0.037495 O\n0.798775 0.052397 0.893329 O\n0.587735 0.328297 0.919310 O\n0.588377 0.750319 0.921001 O\n0.697122 0.947095 0.750991 O\n0.412265 0.671703 0.080690 O\n0.302878 0.052905 0.249009 O\n0.411623 0.249681 0.078999 O\n0.201225 0.947603 0.106671 O\n0.400500 0.154342 0.698662 O\n0.479504 0.723785 0.537495 O\n0.276215 0.520496 0.962505 O\n0.278349 0.026558 0.580770 O\n0.328297 0.587735 0.419310 O\n0.054001 0.945999 0.750000 O\n0.974309 0.352711 0.918295 O\n0.973442 0.721651 0.919230 O\n0.845658 0.599500 0.801338 O\n0.052397 0.798775 0.393329 O\n0.947095 0.697122 0.250991 O\n0.750319 0.588377 0.421001 O\n0.647289 0.025691 0.581705 O\n0.298922 0.701078 0.250000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tc",
"Bi",
"O"
],
"chemical_system": "Bi-O-Tc",
"density": 4.476821358598043,
"density_atomic": 0.06212166771347482,
"volume": 804.8721459091558,
"volume_molar": 9.69410671293639,
"formula_full": "Tc12 Bi2 O36",
"formula_reduced": "Tc6BiO18",
"formula_anonymous": "AB6C18",
"energy": -397.9551039100001,
"energy_per_atom": -7.959102078200002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.22310391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0721353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.455000Z",
"spacegroup": 15
},
{
"id": "mp-1212447",
"created_at": "2022-09-04T14:42:23.883784Z",
"structure_string": "K6 Cr2 H6 C12 O24\n1.0\n7.213166 0.000000 -2.254749\n-0.308608 0.000000 -10.843765\n3.606583 10.247756 -1.127375\nK Cr H C O\n6 2 6 12 24\ndirect\n0.874513 0.834173 0.677814 K\n0.125487 0.165827 0.322186 K\n0.447674 0.665827 0.677814 K\n0.552326 0.334173 0.322186 K\n0.329461 0.750000 0.341078 K\n0.670539 0.250000 0.658922 K\n0.879828 0.750000 0.240344 Cr\n0.120172 0.250000 0.759656 Cr\n0.740149 0.750000 0.519701 H\n0.259851 0.250000 0.480299 H\n0.242118 0.971578 0.121827 H\n0.757882 0.028422 0.878173 H\n0.636055 0.528422 0.121827 H\n0.363945 0.471578 0.878173 H\n0.056959 0.292845 0.022105 C\n0.943041 0.707155 0.977895 C\n0.920936 0.207155 0.022105 C\n0.079064 0.792845 0.977895 C\n0.809448 0.525794 0.386984 C\n0.190552 0.474206 0.613016 C\n0.803568 0.974206 0.386984 C\n0.196432 0.025794 0.613016 C\n0.035372 0.505898 0.329795 C\n0.964628 0.494102 0.670205 C\n0.634833 0.994102 0.329795 C\n0.365167 0.005898 0.670205 C\n0.854798 0.594122 0.646723 O\n0.145202 0.405878 0.353277 O\n0.498479 0.905878 0.646723 O\n0.501521 0.094122 0.353277 O\n0.059937 0.324888 0.127141 O\n0.940063 0.675112 0.872859 O\n0.812922 0.175112 0.127141 O\n0.187078 0.824888 0.872859 O\n0.066515 0.823730 0.093583 O\n0.933485 0.176270 0.906417 O\n0.839902 0.676270 0.093583 O\n0.160098 0.323730 0.906417 O\n0.187687 0.938882 0.549870 O\n0.812313 0.061118 0.450130 O\n0.262442 0.561118 0.549870 O\n0.737558 0.438882 0.450130 O\n0.925728 0.861493 0.364730 O\n0.074272 0.138507 0.635270 O\n0.709541 0.638507 0.364730 O\n0.290459 0.361493 0.635270 O\n0.093086 0.601171 0.262139 O\n0.906914 0.398829 0.737861 O\n0.644776 0.898829 0.262139 O\n0.355224 0.101171 0.737861 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-K-O",
"density": 1.7920682646595452,
"density_atomic": 0.061828507538813055,
"volume": 808.6884511746031,
"volume_molar": 9.740071367919693,
"formula_full": "K6 Cr2 H6 C12 O24",
"formula_reduced": "K3CrH3(CO2)6",
"formula_anonymous": "AB3C3D6E12",
"energy": -343.46765328,
"energy_per_atom": -6.8693530655999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.90765328,
"band_gap": 2.6711,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9978436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.254000Z",
"spacegroup": 15
},
{
"id": "mp-720104",
"created_at": "2022-09-04T14:46:18.710037Z",
"structure_string": "Na8 Al6 Ge6 N2 O28\n1.0\n6.506859 6.506021 0.000000\n-6.506859 6.506021 0.000000\n0.000000 0.015007 9.183999\nNa Al Ge N O\n8 6 6 2 28\ndirect\n0.180379 0.319918 0.180787 Na\n0.180872 0.680514 0.818775 Na\n0.319918 0.180379 0.680787 Na\n0.321069 0.819033 0.319884 Na\n0.680514 0.180872 0.318775 Na\n0.679227 0.818681 0.680479 Na\n0.819033 0.321069 0.819884 Na\n0.818681 0.679227 0.180479 Na\n0.999689 0.000170 0.249996 Al\n0.249951 0.500086 0.500111 Al\n0.500102 0.750123 0.999883 Al\n0.500086 0.249951 0.000111 Al\n0.750123 0.500102 0.499883 Al\n0.000170 0.999689 0.749996 Al\n0.999943 0.250331 0.499598 Ge\n0.250331 0.999943 0.999598 Ge\n0.500071 0.500312 0.750002 Ge\n0.500312 0.500071 0.250002 Ge\n0.749642 0.999937 0.000389 Ge\n0.999937 0.749642 0.500389 Ge\n0.031992 0.499417 0.000091 N\n0.499417 0.031992 0.500091 N\n0.069365 0.145634 0.645116 O\n0.069885 0.854624 0.354888 O\n0.145634 0.069365 0.145116 O\n0.144727 0.930448 0.855641 O\n0.145653 0.354366 0.431120 O\n0.145218 0.645389 0.568862 O\n0.355025 0.430438 0.645502 O\n0.354836 0.569426 0.354335 O\n0.354366 0.145653 0.931120 O\n0.354362 0.854732 0.069507 O\n0.430438 0.355025 0.145502 O\n0.430404 0.644548 0.855226 O\n0.442217 0.958093 0.602090 O\n0.558352 0.958543 0.397799 O\n0.569426 0.354836 0.854335 O\n0.569429 0.644743 0.144988 O\n0.645389 0.145218 0.068862 O\n0.645409 0.855196 0.930550 O\n0.644548 0.430404 0.355226 O\n0.644743 0.569429 0.644988 O\n0.854732 0.354362 0.569507 O\n0.855196 0.645409 0.430550 O\n0.855513 0.929967 0.144379 O\n0.854624 0.069885 0.854888 O\n0.930448 0.144727 0.355641 O\n0.929967 0.855513 0.644379 O\n0.958543 0.558352 0.897799 O\n0.958093 0.442217 0.102090 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Al",
"Ge",
"N",
"O"
],
"chemical_system": "Al-Ge-N-Na-O",
"density": 2.6857039362653423,
"density_atomic": 0.06430153259414897,
"volume": 777.5864428548578,
"volume_molar": 9.3654700238793,
"formula_full": "Na8 Al6 Ge6 N2 O28",
"formula_reduced": "Na4Al3Ge3NO14",
"formula_anonymous": "AB3C3D4E14",
"energy": -337.40762679,
"energy_per_atom": -6.7481525358,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.17162679,
"band_gap": 3.9627,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.695000Z",
"spacegroup": 9
}
]
}