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=-spacegroup&page=12138",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12136",
"results": [
{
"id": "mp-1174118",
"created_at": "2022-09-04T14:39:40.970150Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n5.031172 0.000000 0.000000\n1.663062 4.844155 0.000000\n2.477959 0.036286 7.330190\nLi Mn Co O\n6 2 2 10\ndirect\n0.104892 0.502710 0.787784 Li\n0.704437 0.499123 0.593682 Li\n0.290542 0.498934 0.408791 Li\n0.896860 0.501454 0.204966 Li\n0.502933 0.499598 0.001547 Li\n0.196733 0.003598 0.600516 Li\n0.003067 0.998297 0.996669 Mn\n0.602269 0.998985 0.796048 Mn\n0.804198 0.010015 0.406778 Co\n0.402747 0.990741 0.214249 Co\n0.755851 0.778712 0.989578 O\n0.345030 0.778618 0.814007 O\n0.914257 0.766000 0.611371 O\n0.550301 0.769539 0.387880 O\n0.134262 0.773620 0.192041 O\n0.471963 0.232502 0.609345 O\n0.047563 0.235770 0.390650 O\n0.670720 0.228920 0.186459 O\n0.259432 0.212850 0.994614 O\n0.841944 0.220014 0.813026 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9910851172584003,
"density_atomic": 0.11195089454780333,
"volume": 178.6497560451377,
"volume_molar": 5.379269888217401,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -132.39088999,
"energy_per_atom": -6.6195444995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.90888999,
"band_gap": 0.5210999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.869000Z",
"spacegroup": 1
},
{
"id": "mp-532608",
"created_at": "2022-09-04T14:39:40.914042Z",
"structure_string": "Na5 Nd11 Ti10 Mn6 O48\n1.0\n5.518183 0.126287 -0.011512\n0.126924 5.634367 -0.023315\n-0.064503 -0.117727 30.836835\nNa Nd Ti Mn O\n5 11 10 6 48\ndirect\n0.491029 0.496974 0.937543 Na\n0.993594 0.028775 0.188081 Na\n0.992484 0.026516 0.437657 Na\n0.991514 0.028566 0.687390 Na\n0.997016 0.992394 0.937807 Na\n0.013862 0.957095 0.062916 Nd\n0.018081 0.950136 0.312082 Nd\n0.017973 0.949769 0.562101 Nd\n0.010873 0.950427 0.811802 Nd\n0.492240 0.454882 0.062918 Nd\n0.493836 0.452689 0.312749 Nd\n0.493401 0.449834 0.812302 Nd\n0.493852 0.452355 0.562804 Nd\n0.507214 0.551258 0.438101 Nd\n0.506521 0.554561 0.188192 Nd\n0.505637 0.551914 0.687921 Nd\n0.506325 0.006348 0.128183 Ti\n0.503048 0.975714 0.998371 Ti\n0.505129 0.002669 0.628140 Ti\n0.505410 0.002492 0.378252 Ti\n0.499905 0.975737 0.877910 Ti\n0.984288 0.475660 0.996658 Ti\n0.999972 0.491381 0.247433 Ti\n0.998948 0.492449 0.747411 Ti\n0.981992 0.475005 0.877571 Ti\n0.000474 0.490291 0.497404 Ti\n0.506603 0.003179 0.249666 Mn\n0.503325 0.001880 0.749286 Mn\n0.506519 0.001738 0.499638 Mn\n0.998482 0.497816 0.125432 Mn\n0.998229 0.492994 0.375276 Mn\n0.997808 0.493162 0.625260 Mn\n0.081720 0.478312 0.187369 O\n0.082326 0.475178 0.437328 O\n0.081136 0.476248 0.687120 O\n0.066577 0.486204 0.937538 O\n0.217501 0.213758 0.512661 O\n0.215399 0.214892 0.762476 O\n0.225143 0.229539 0.012903 O\n0.216764 0.214568 0.262637 O\n0.212160 0.223396 0.111618 O\n0.212565 0.217928 0.361233 O\n0.212277 0.217634 0.611197 O\n0.225705 0.227590 0.861920 O\n0.292246 0.734820 0.012104 O\n0.272482 0.696715 0.261216 O\n0.301723 0.736795 0.112979 O\n0.299933 0.732622 0.362679 O\n0.291681 0.733159 0.862599 O\n0.272450 0.695985 0.511193 O\n0.272967 0.696169 0.761063 O\n0.299635 0.732570 0.612640 O\n0.423128 0.979913 0.437769 O\n0.424436 0.982953 0.187919 O\n0.421829 0.980317 0.687636 O\n0.436027 0.993586 0.937447 O\n0.584960 0.026883 0.062465 O\n0.590022 0.022012 0.311684 O\n0.584011 0.019668 0.811274 O\n0.590020 0.021577 0.561695 O\n0.710917 0.320302 0.241797 O\n0.675626 0.297422 0.133555 O\n0.711245 0.319022 0.491906 O\n0.708596 0.321099 0.742059 O\n0.676498 0.290183 0.383905 O\n0.721116 0.292984 0.993969 O\n0.675888 0.290472 0.633946 O\n0.719995 0.290375 0.880628 O\n0.784045 0.788731 0.135158 O\n0.785567 0.786687 0.240067 O\n0.780838 0.781944 0.385291 O\n0.780100 0.782471 0.635245 O\n0.791999 0.791819 0.880799 O\n0.786420 0.789155 0.739963 O\n0.785538 0.785733 0.490025 O\n0.792536 0.790687 0.994200 O\n0.925212 0.528604 0.063188 O\n0.920107 0.521819 0.313421 O\n0.925284 0.521420 0.812822 O\n0.920071 0.521428 0.563435 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-Na-Nd-O-Ti",
"density": 5.680201105962301,
"density_atomic": 0.08348558779498665,
"volume": 958.2492273571085,
"volume_molar": 7.213389662882188,
"formula_full": "Na5 Nd11 Ti10 Mn6 O48",
"formula_reduced": "Na5Nd11Ti10Mn6O48",
"formula_anonymous": "A5B6C10D11E48",
"energy": -689.5992519900001,
"energy_per_atom": -8.619990649875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.6152519900002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.758000Z",
"spacegroup": 1
},
{
"id": "mp-1175214",
"created_at": "2022-09-04T14:39:40.945473Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.026716 0.000000 0.000000\n0.813139 6.442674 0.000000\n1.073256 0.590667 6.650525\nLi Mn Co O\n7 4 1 12\ndirect\n0.737360 0.750623 0.744482 Li\n0.747290 0.417955 0.092975 Li\n0.259961 0.911575 0.585014 Li\n0.271675 0.586330 0.935492 Li\n0.728604 0.085592 0.396256 Li\n0.261021 0.244756 0.250147 Li\n0.501210 0.832596 0.171437 Li\n0.001133 0.996126 0.011593 Mn\n0.996750 0.668471 0.329484 Mn\n0.001461 0.334886 0.659837 Mn\n0.500219 0.161117 0.838773 Mn\n0.494871 0.504449 0.492259 Co\n0.900713 0.717133 0.057409 O\n0.854214 0.399367 0.373466 O\n0.364083 0.892131 0.877815 O\n0.360716 0.545802 0.235557 O\n0.879308 0.047388 0.737839 O\n0.357315 0.228286 0.540002 O\n0.636642 0.771393 0.453569 O\n0.625586 0.446134 0.765819 O\n0.104580 0.947176 0.277602 O\n0.123568 0.619023 0.595348 O\n0.654003 0.119099 0.117410 O\n0.137715 0.272592 0.960413 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.003426491507245,
"density_atomic": 0.11143068639256017,
"volume": 215.38052736613488,
"volume_molar": 5.404382719841235,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -166.18168479,
"energy_per_atom": -6.924236866249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.62768479,
"band_gap": 0.7606000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.780000Z",
"spacegroup": 1
},
{
"id": "mp-1245226",
"created_at": "2022-09-04T14:39:40.951347Z",
"structure_string": "Hf34 O68\n1.0\n10.756053 0.125021 0.307701\n0.129851 11.382808 0.138288\n0.291108 0.131498 11.049680\nHf O\n34 68\ndirect\n0.537629 0.588499 0.780564 Hf\n0.461333 0.510636 0.327172 Hf\n0.785525 0.483000 0.361615 Hf\n0.113415 0.481349 0.250979 Hf\n0.718544 0.098804 0.005882 Hf\n0.564730 0.699252 0.507059 Hf\n0.525367 0.012071 0.555086 Hf\n0.422011 0.028575 0.949296 Hf\n0.029173 0.548579 0.888405 Hf\n0.097410 0.320795 0.696358 Hf\n0.979637 0.007031 0.171270 Hf\n0.057535 0.787422 0.341421 Hf\n0.830724 0.787119 0.052154 Hf\n0.465045 0.352189 0.626463 Hf\n0.967280 0.204798 0.429451 Hf\n0.279742 0.243355 0.465064 Hf\n0.303953 0.960566 0.260156 Hf\n0.796591 0.394290 0.647850 Hf\n0.123378 0.747307 0.064992 Hf\n0.276383 0.762978 0.539686 Hf\n0.491808 0.725133 0.060069 Hf\n0.621536 0.318003 0.882899 Hf\n0.654266 0.213762 0.278523 Hf\n0.301698 0.818219 0.814872 Hf\n0.998181 0.826606 0.785579 Hf\n0.645189 0.859696 0.807131 Hf\n0.629642 0.915651 0.240472 Hf\n0.300004 0.450619 0.949539 Hf\n0.953293 0.626642 0.565672 Hf\n0.824859 0.901617 0.489044 Hf\n0.888163 0.326657 0.085372 Hf\n0.205312 0.214911 0.178758 Hf\n0.084481 0.070219 0.905096 Hf\n0.823427 0.100706 0.710401 Hf\n0.163173 0.548524 0.037142 O\n0.421921 0.360802 0.446098 O\n0.321370 0.799215 0.008035 O\n0.611186 0.072587 0.396916 O\n0.690372 0.974087 0.632761 O\n0.689560 0.472723 0.801477 O\n0.417072 0.587776 0.933439 O\n0.785023 0.546856 0.550678 O\n0.312434 0.317175 0.065107 O\n0.936577 0.941491 0.346390 O\n0.152547 0.314722 0.347469 O\n0.456110 0.861435 0.225681 O\n0.289748 0.484799 0.279355 O\n0.602755 0.086052 0.165908 O\n0.058312 0.119391 0.291834 O\n0.144794 0.726415 0.874824 O\n0.602035 0.708044 0.904354 O\n0.531578 0.164088 0.921658 O\n0.254550 0.997543 0.868726 O\n0.151739 0.898095 0.188221 O\n0.176218 0.451607 0.819452 O\n0.978966 0.515246 0.385694 O\n0.636763 0.284251 0.671481 O\n0.916504 0.828431 0.623321 O\n0.769375 0.218941 0.849652 O\n0.874458 0.078390 0.523160 O\n0.955633 0.658586 0.016868 O\n0.634323 0.598454 0.375447 O\n0.958533 0.807236 0.176834 O\n0.112080 0.225864 0.841463 O\n0.341148 0.063554 0.109736 O\n0.664451 0.843862 0.411595 O\n0.822009 0.811649 0.871853 O\n0.064531 0.338501 0.142271 O\n0.973399 0.015496 0.768465 O\n0.820583 0.333335 0.465157 O\n0.021584 0.899420 0.976434 O\n0.310982 0.124943 0.329722 O\n0.486392 0.589788 0.166715 O\n0.111412 0.202189 0.548004 O\n0.181743 0.849243 0.681926 O\n0.133339 0.664611 0.232121 O\n0.630631 0.729042 0.673671 O\n0.981239 0.459313 0.654138 O\n0.399611 0.649070 0.443275 O\n0.423265 0.155690 0.574710 O\n0.727143 0.012432 0.849429 O\n0.833397 0.204190 0.264728 O\n0.526465 0.519050 0.608226 O\n0.558723 0.915680 0.990961 O\n0.122759 0.679241 0.496122 O\n0.467634 0.928731 0.773607 O\n0.691053 0.283645 0.061930 O\n0.893360 0.735630 0.425747 O\n0.274907 0.335637 0.631325 O\n0.214416 0.872958 0.406380 O\n0.381049 0.701256 0.697765 O\n0.790316 0.957139 0.122259 O\n0.920469 0.417223 0.933932 O\n0.914069 0.252533 0.668593 O\n0.970937 0.652764 0.749514 O\n0.847332 0.460388 0.191654 O\n0.620093 0.383709 0.307637 O\n0.451932 0.395105 0.815549 O\n0.901823 0.135812 0.031850 O\n0.439642 0.867226 0.516060 O\n0.667936 0.762514 0.146038 O\n0.118648 0.104507 0.074894 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Hf",
"O"
],
"chemical_system": "Hf-O",
"density": 8.793253142824575,
"density_atomic": 0.07547319598387442,
"volume": 1351.4731776006054,
"volume_molar": 7.9791781459562,
"formula_full": "Hf34 O68",
"formula_reduced": "HfO2",
"formula_anonymous": "AB2",
"energy": -1062.91568944,
"energy_per_atom": -10.420742053333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.1996894400002,
"band_gap": 3.3880000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.134000Z",
"spacegroup": 1
},
{
"id": "mp-1225879",
"created_at": "2022-09-04T14:39:40.964112Z",
"structure_string": "Fe8 Co2 Bi10 O30\n1.0\n5.608166 -0.010628 0.008278\n-2.800349 1.630406 4.650932\n0.049599 -22.716419 4.642086\nFe Co Bi O\n8 2 10 30\ndirect\n0.814383 0.626211 0.543173 Fe\n0.210001 0.419242 0.744219 Fe\n0.613913 0.225293 0.945417 Fe\n0.113102 0.222920 0.442110 Fe\n0.512328 0.023718 0.643407 Fe\n0.911171 0.822784 0.845079 Fe\n0.310144 0.621645 0.045931 Fe\n0.709519 0.422176 0.245668 Fe\n0.006459 0.011417 0.145275 Co\n0.399530 0.801017 0.342011 Co\n0.092287 0.188414 0.299364 Bi\n0.500931 0.999768 0.496152 Bi\n0.896584 0.794445 0.699159 Bi\n0.300329 0.600011 0.900892 Bi\n0.695636 0.395046 0.101510 Bi\n0.000428 0.998097 0.002306 Bi\n0.399330 0.799847 0.201317 Bi\n0.798459 0.599497 0.396942 Bi\n0.201085 0.398010 0.598728 Bi\n0.597843 0.196309 0.799647 Bi\n0.610470 0.074805 0.289873 O\n0.013179 0.881797 0.485133 O\n0.414648 0.673413 0.686576 O\n0.816674 0.480146 0.888477 O\n0.213685 0.281166 0.089174 O\n0.315803 0.163496 0.208834 O\n0.699605 0.958000 0.404400 O\n0.104143 0.759841 0.607516 O\n0.500001 0.556827 0.808995 O\n0.904722 0.360370 0.009771 O\n0.195703 0.982862 0.375077 O\n0.591023 0.788508 0.576345 O\n0.989406 0.583497 0.777695 O\n0.393925 0.390293 0.979556 O\n0.799026 0.190421 0.180084 O\n0.098667 0.595180 0.279441 O\n0.494388 0.387455 0.475995 O\n0.897320 0.184625 0.677124 O\n0.295620 0.988608 0.878889 O\n0.689639 0.787350 0.079480 O\n0.553370 0.569743 0.307684 O\n0.954860 0.359358 0.505780 O\n0.355939 0.155787 0.708662 O\n0.754915 0.959954 0.909622 O\n0.153157 0.766279 0.108693 O\n0.173417 0.486304 0.385589 O\n0.563473 0.281495 0.586718 O\n0.960450 0.074527 0.787155 O\n0.363874 0.880745 0.989351 O\n0.771837 0.684083 0.189201 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"Co",
"Bi",
"O"
],
"chemical_system": "Bi-Co-Fe-O",
"density": 8.192074681759486,
"density_atomic": 0.07869709012194874,
"volume": 635.3475067822733,
"volume_molar": 7.652304234715809,
"formula_full": "Fe8 Co2 Bi10 O30",
"formula_reduced": "Fe4Co(BiO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -348.62598872,
"energy_per_atom": -6.9725197744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.69198872,
"band_gap": 0.0068000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.063000Z",
"spacegroup": 1
},
{
"id": "mp-1235135",
"created_at": "2022-09-04T14:39:40.965078Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.083201 5.087332 3.095440\n-0.145714 4.954353 -3.119782\n-4.906445 0.168371 -3.085783\nLi Fe O F\n1 6 4 8\ndirect\n0.901689 0.080475 0.603248 Li\n0.839951 0.612662 0.673331 Fe\n0.657874 0.362240 0.292192 Fe\n0.333261 0.693680 0.648791 Fe\n0.171439 0.339853 0.352597 Fe\n0.497266 0.983160 0.019048 Fe\n0.008028 0.977370 0.031674 Fe\n0.330057 0.992731 0.350527 O\n0.666100 0.656189 0.000995 O\n0.000563 0.272678 0.704941 O\n0.000629 0.679366 0.327856 O\n0.666280 0.053163 0.620305 F\n0.333813 0.376233 0.962543 F\n0.312594 0.912128 0.897349 F\n0.965719 0.232103 0.254048 F\n0.637972 0.558639 0.565492 F\n0.023772 0.761974 0.764484 F\n0.361543 0.435375 0.435975 F\n0.691450 0.103313 0.077941 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.1035976769372455,
"density_atomic": 0.08414694025407035,
"volume": 225.7954946743406,
"volume_molar": 7.156696062645839,
"formula_full": "Li1 Fe6 O4 F8",
"formula_reduced": "LiFe6(OF2)4",
"formula_anonymous": "AB4C6D8",
"energy": -129.83955749,
"energy_per_atom": -6.833660920526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.85955749,
"band_gap": 1.6389999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.000081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.543000Z",
"spacegroup": 1
},
{
"id": "mp-1236401",
"created_at": "2022-09-04T14:39:40.971883Z",
"structure_string": "Li1 Ta2 Te4 Br10 O1\n1.0\n7.814301 -0.311753 -0.320713\n2.319330 8.263638 -0.186219\n0.159487 1.073620 9.867568\nLi Ta Te Br O\n1 2 4 10 1\ndirect\n0.379351 0.162207 0.778049 Li\n0.486141 0.361714 0.357956 Ta\n0.511745 0.638225 0.633088 Ta\n0.915092 0.805361 0.007611 Te\n0.095227 0.194996 0.992979 Te\n0.180978 0.897030 0.145316 Te\n0.837467 0.093831 0.847057 Te\n0.460906 0.161430 0.179069 Br\n0.606321 0.537190 0.193159 Br\n0.172171 0.530486 0.281693 Br\n0.782010 0.192295 0.431794 Br\n0.658105 0.800345 0.478385 Br\n0.323367 0.195601 0.518651 Br\n0.207989 0.799264 0.576753 Br\n0.819145 0.480244 0.730155 Br\n0.390275 0.462705 0.818314 Br\n0.526706 0.849394 0.826635 Br\n0.497006 0.494821 0.503332 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Ta",
"Te",
"Br",
"O"
],
"chemical_system": "Br-Li-O-Ta-Te",
"density": 4.358336104097058,
"density_atomic": 0.027884311559456112,
"volume": 645.5242748819398,
"volume_molar": 21.596878040755417,
"formula_full": "Li1 Ta2 Te4 Br10 O1",
"formula_reduced": "LiTa2Te4Br10O",
"formula_anonymous": "ABC2D4E10",
"energy": -81.51289234000001,
"energy_per_atom": -4.528494018888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.48589234,
"band_gap": 0.3087999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0046063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.526000Z",
"spacegroup": 1
},
{
"id": "mp-777889",
"created_at": "2022-09-04T14:39:40.999011Z",
"structure_string": "Li4 Fe1 Te3 O12\n1.0\n5.213309 0.000000 0.000000\n0.009706 5.489895 0.000000\n0.016424 0.522966 7.537595\nLi Fe Te O\n4 1 3 12\ndirect\n0.996401 0.583199 0.262597 Li\n0.505085 0.054138 0.806532 Li\n0.006120 0.592468 0.810017 Li\n0.494572 0.023418 0.247012 Li\n0.001673 0.016925 0.001679 Fe\n0.499360 0.499642 0.504304 Te\n0.000026 0.003755 0.501762 Te\n0.499823 0.501100 0.000950 Te\n0.694616 0.807344 0.422932 O\n0.874661 0.987093 0.740382 O\n0.673624 0.187800 0.047700 O\n0.813417 0.307891 0.423009 O\n0.208201 0.310466 0.929003 O\n0.638947 0.488599 0.750636 O\n0.364285 0.481487 0.248544 O\n0.804717 0.678415 0.049161 O\n0.176348 0.679879 0.564700 O\n0.305724 0.792768 0.936437 O\n0.121146 0.973388 0.259135 O\n0.321253 0.172626 0.564707 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 5.067920611271855,
"density_atomic": 0.09270852932701987,
"volume": 215.72988100643948,
"volume_molar": 6.495778547794145,
"formula_full": "Li4 Fe1 Te3 O12",
"formula_reduced": "Li4Fe(TeO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -120.41764283999998,
"energy_per_atom": -6.020882142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.91764284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8987844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.484000Z",
"spacegroup": 1
},
{
"id": "mp-1371937",
"created_at": "2022-09-04T14:39:41.023640Z",
"structure_string": "Li4 Zn4 B4 O12\n1.0\n5.063292 0.000000 0.000000\n2.532628 4.387656 0.000000\n0.115024 0.061135 11.502527\nLi Zn B O\n4 4 4 12\ndirect\n0.355325 0.348125 0.532372 Li\n0.349501 0.368959 0.716940 Li\n0.671418 0.640474 0.313842 Li\n0.656581 0.649119 0.935658 Li\n0.001947 0.330873 0.339676 Zn\n0.679906 0.019007 0.122913 Zn\n0.004734 0.677227 0.625476 Zn\n0.304383 0.984673 0.909178 Zn\n0.008245 0.669639 0.125802 B\n0.672330 0.011005 0.625229 B\n0.328482 0.980386 0.370519 B\n0.985164 0.332705 0.879382 B\n0.016787 0.413275 0.165177 O\n0.413653 0.044357 0.634363 O\n0.343126 0.263270 0.374557 O\n0.266832 0.344841 0.874790 O\n0.053476 0.718716 0.398964 O\n0.726703 0.061239 0.910620 O\n0.271325 0.921220 0.083469 O\n0.963515 0.269071 0.617115 O\n0.734594 0.667640 0.127054 O\n0.639235 0.719866 0.624523 O\n0.588449 0.966658 0.341493 O\n0.969291 0.592657 0.850886 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Zn",
"B",
"O"
],
"chemical_system": "B-Li-O-Zn",
"density": 3.409173012341261,
"density_atomic": 0.09391877853451622,
"volume": 255.539950311212,
"volume_molar": 6.4120731274063525,
"formula_full": "Li4 Zn4 B4 O12",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -75.39590766,
"energy_per_atom": -3.1414961525000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.46390766,
"band_gap": 0.0356999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.597000Z",
"spacegroup": 1
},
{
"id": "mp-1234159",
"created_at": "2022-09-04T14:39:41.050425Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n9.595581 0.169831 -0.596074\n4.630609 -7.080679 0.068274\n5.189103 -1.975782 -7.152457\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.120811 0.625281 0.725712 Mg\n0.872461 0.635806 0.647606 Mn\n0.423494 0.868194 0.877430 Mn\n0.974125 0.365660 0.388304 Mn\n0.572318 0.142390 0.123820 V\n0.002823 0.000318 0.990358 Cr\n0.520956 0.485022 0.493299 Cr\n0.260350 0.255732 0.569305 P\n0.290883 0.926055 0.287581 P\n0.278059 0.538590 0.965068 P\n0.749078 0.452964 0.030241 P\n0.730998 0.053003 0.722796 P\n0.732763 0.766601 0.404994 P\n0.127623 0.087613 0.381451 O\n0.091533 0.504612 0.089280 O\n0.074773 0.361153 0.561908 O\n0.228835 0.089341 0.758078 O\n0.422416 0.181751 0.383775 O\n0.312396 0.392500 0.583397 O\n0.270571 0.898154 0.145846 O\n0.313050 0.736441 0.447366 O\n0.629206 0.609095 0.929662 O\n0.345097 0.547142 0.755487 O\n0.774753 0.253236 0.028011 O\n0.540519 0.036234 0.808020 O\n0.477484 0.969279 0.176177 O\n0.244582 0.742979 0.965133 O\n0.666145 0.451996 0.235686 O\n0.427129 0.385783 0.027024 O\n0.735826 0.239226 0.553981 O\n0.746246 0.088053 0.866292 O\n0.694513 0.604721 0.414872 O\n0.597101 0.834785 0.592299 O\n0.754192 0.925314 0.210713 O\n0.932968 0.680803 0.374547 O\n0.942826 0.479804 0.894421 O\n0.894532 0.862942 0.668629 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.1848019303338457,
"density_atomic": 0.0776507049545532,
"volume": 476.4927764874133,
"volume_molar": 7.755423165217355,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.06229617,
"energy_per_atom": -8.163845842432433,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.87229617,
"band_gap": 0.5920000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.691000Z",
"spacegroup": 1
},
{
"id": "mp-1181685",
"created_at": "2022-09-04T14:39:41.158712Z",
"structure_string": "Cu12 H16 Se4 O32\n1.0\n7.737848 0.189289 -0.003387\n0.153835 6.723823 -0.083562\n-0.007540 -0.169887 15.014718\nCu H Se O\n12 16 4 32\ndirect\n0.408186 0.246584 0.450017 Cu\n0.910090 0.254941 0.049575 Cu\n0.590824 0.751383 0.553007 Cu\n0.098377 0.744430 0.947876 Cu\n0.646120 0.981212 0.376528 Cu\n0.175824 0.523007 0.134711 Cu\n0.355294 0.474937 0.622653 Cu\n0.798566 0.987131 0.881478 Cu\n0.294509 0.989275 0.614959 Cu\n0.860526 0.469710 0.875770 Cu\n0.693679 0.491442 0.386964 Cu\n0.175769 0.007049 0.110218 Cu\n0.117413 0.238113 0.747679 H\n0.618714 0.231481 0.752116 H\n0.891800 0.698676 0.257846 H\n0.379505 0.803510 0.246555 H\n0.646529 0.710202 0.105199 H\n0.158509 0.667776 0.393523 H\n0.358793 0.192164 0.896393 H\n0.857726 0.204723 0.605105 H\n0.103480 0.866151 0.443806 H\n0.584446 0.647579 0.974752 H\n0.898257 0.386166 0.547493 H\n0.403742 0.158692 0.024762 H\n0.912503 0.136496 0.476071 H\n0.397419 0.390403 0.947931 H\n0.089717 0.643010 0.523748 H\n0.617006 0.892538 0.045609 H\n0.526818 0.250984 0.168647 Se\n0.028485 0.216379 0.333933 Se\n0.466621 0.732810 0.830715 Se\n0.968836 0.736618 0.668951 Se\n0.740367 0.246145 0.144170 O\n0.242991 0.235554 0.352216 O\n0.252178 0.780044 0.849323 O\n0.753332 0.771527 0.650873 O\n0.857583 0.227925 0.931989 O\n0.353405 0.227427 0.566974 O\n0.141299 0.754917 0.066198 O\n0.640408 0.742379 0.434400 O\n0.441643 0.074751 0.081690 O\n0.943916 0.437636 0.378041 O\n0.533147 0.567460 0.920909 O\n0.047685 0.954697 0.631049 O\n0.549621 0.951078 0.869542 O\n0.040719 0.566360 0.578611 O\n0.445208 0.470803 0.129410 O\n0.959760 0.049880 0.420777 O\n0.591504 0.249895 0.370419 O\n0.093905 0.267559 0.128075 O\n0.403720 0.739639 0.629935 O\n0.905496 0.733657 0.873131 O\n0.830311 0.263898 0.547237 O\n0.329511 0.268062 0.951530 O\n0.175650 0.739770 0.450507 O\n0.677388 0.759543 0.046602 O\n0.834889 0.364553 0.756936 O\n0.242852 0.197696 0.748929 O\n0.256193 0.850576 0.243017 O\n0.765224 0.675496 0.253148 O\n0.162409 0.670585 0.249244 O\n0.682683 0.869683 0.258287 O\n0.742462 0.184500 0.750675 O\n0.328457 0.380738 0.741566 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se",
"density": 3.41727839738687,
"density_atomic": 0.08198427321761168,
"volume": 780.637523371393,
"volume_molar": 7.345482887937997,
"formula_full": "Cu12 H16 Se4 O32",
"formula_reduced": "Cu3H4SeO8",
"formula_anonymous": "AB3C4D8",
"energy": -334.78821894,
"energy_per_atom": -5.2310659209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.80421894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3431896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.849000Z",
"spacegroup": 1
},
{
"id": "mp-1373278",
"created_at": "2022-09-04T14:39:41.227342Z",
"structure_string": "Li8 V4 O12 F4\n1.0\n7.146062 0.000000 0.000000\n-2.367132 6.746477 0.000000\n-2.247738 -3.390643 5.881576\nLi V O F\n8 4 12 4\ndirect\n0.252734 0.244669 0.255137 Li\n0.519586 0.249058 0.482527 Li\n0.237719 0.526498 0.476884 Li\n0.262724 0.754338 0.731207 Li\n0.765102 0.297268 0.710190 Li\n0.755291 0.995662 0.510601 Li\n0.459549 0.726072 0.008696 Li\n0.744791 0.496950 0.990524 Li\n0.973040 0.253001 0.019484 V\n0.720559 0.732643 0.274427 V\n0.972929 0.981363 0.755071 V\n0.290269 0.035592 0.970943 V\n0.476377 0.229638 0.999914 O\n0.766514 0.238239 0.237485 O\n0.527928 0.530172 0.245926 O\n0.011059 0.221357 0.540852 O\n0.999493 0.000873 0.219197 O\n0.533241 0.755860 0.474007 O\n0.233975 0.221098 0.780861 O\n0.005790 0.462487 0.784567 O\n0.773248 0.996690 0.008536 O\n0.483284 0.004091 0.764281 O\n0.759239 0.770494 0.770005 O\n0.002794 0.784001 0.984206 O\n0.234565 0.470574 0.010139 F\n0.245020 0.762166 0.216348 F\n0.754567 0.509596 0.467988 F\n0.245976 0.007580 0.524619 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.087828696015025,
"density_atomic": 0.0987462232514556,
"volume": 283.5551485214626,
"volume_molar": 6.098603634353407,
"formula_full": "Li8 V4 O12 F4",
"formula_reduced": "Li2VO3F",
"formula_anonymous": "ABC2D3",
"energy": -113.10646998,
"energy_per_atom": -4.039516785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.21446998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0692112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.821000Z",
"spacegroup": 1
}
]
}