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=12156",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12154",
"results": [
{
"id": "mp-1229182",
"created_at": "2022-09-04T14:39:30.826084Z",
"structure_string": "Ag9 Ge2 N1 O11\n1.0\n5.949250 0.000000 0.000000\n-0.795557 6.956957 0.000000\n-1.258059 -2.724023 8.500531\nAg Ge N O\n9 2 1 11\ndirect\n0.275390 0.196257 0.861456 Ag\n0.721503 0.802324 0.141014 Ag\n0.992699 0.700311 0.484096 Ag\n0.006477 0.297448 0.515259 Ag\n0.252206 0.525117 0.142544 Ag\n0.746856 0.468314 0.851458 Ag\n0.165576 0.029826 0.141669 Ag\n0.835169 0.969981 0.857450 Ag\n0.501818 0.502269 0.499717 Ag\n0.272175 0.679231 0.819462 Ge\n0.728243 0.320567 0.179734 Ge\n0.503592 0.010101 0.506946 N\n0.104694 0.432915 0.771658 O\n0.893684 0.568170 0.228508 O\n0.889767 0.162729 0.261680 O\n0.109901 0.835718 0.736957 O\n0.659704 0.216725 0.971133 O\n0.341296 0.783059 0.028139 O\n0.466222 0.333585 0.254663 O\n0.534881 0.667732 0.745483 O\n0.712151 0.990834 0.543317 O\n0.372611 0.883578 0.388057 O\n0.425587 0.158609 0.589899 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ag",
"Ge",
"N",
"O"
],
"chemical_system": "Ag-Ge-N-O",
"density": 6.16447229062361,
"density_atomic": 0.06537327497938185,
"volume": 351.82572706131054,
"volume_molar": 9.21193065805458,
"formula_full": "Ag9 Ge2 N1 O11",
"formula_reduced": "Ag9Ge2NO11",
"formula_anonymous": "AB2C9D11",
"energy": -117.38154903,
"energy_per_atom": -5.10354561,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.82454903,
"band_gap": 0.0709999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.770000Z",
"spacegroup": 1
},
{
"id": "mp-677041",
"created_at": "2022-09-04T14:39:31.014665Z",
"structure_string": "Zr4 Cu4 F12\n1.0\n3.399260 0.000000 0.000000\n-1.499797 5.339876 0.000000\n-0.413325 -2.043861 19.540555\nZr Cu F\n4 4 12\ndirect\n0.637048 0.226536 0.885890 Zr\n0.800791 0.729176 0.639761 Zr\n0.035944 0.224308 0.391869 Zr\n0.279746 0.718281 0.139231 Zr\n0.042214 0.046754 0.975148 Cu\n0.270970 0.568380 0.732781 Cu\n0.511447 0.032497 0.479501 Cu\n0.763531 0.534896 0.227398 Cu\n0.350109 0.927550 0.822808 F\n0.106897 0.355841 0.818962 F\n0.866035 0.449028 0.576159 F\n0.637136 0.563407 0.926847 F\n0.100479 0.944754 0.328829 F\n0.482186 0.865525 0.567988 F\n0.146408 0.062991 0.675207 F\n0.325115 0.425033 0.078916 F\n0.793719 0.372185 0.314473 F\n0.438759 0.542462 0.427842 F\n0.624456 0.049874 0.178738 F\n0.036409 0.861721 0.061053 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"F"
],
"chemical_system": "Cu-F-Zr",
"density": 3.9656214100359017,
"density_atomic": 0.056386812511526975,
"volume": 354.69286361791535,
"volume_molar": 10.680051756372844,
"formula_full": "Zr4 Cu4 F12",
"formula_reduced": "ZrCuF3",
"formula_anonymous": "ABC3",
"energy": -122.28175703,
"energy_per_atom": -6.1140878515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.73775703,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.118000Z",
"spacegroup": 1
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.95800676095651,
"density_atomic": 0.08305815478749576,
"volume": 1805.9635490792555,
"volume_molar": 7.250511133322963,
"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
"formula_anonymous": "A2B14C16D43",
"energy": -1152.50699527,
"energy_per_atom": -7.683379968466667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1046.72099527,
"band_gap": 0.0876999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.829000Z",
"spacegroup": 1
},
{
"id": "mp-1175688",
"created_at": "2022-09-04T14:39:31.086173Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.905939 0.000000 0.000000\n-0.373416 5.904697 0.000000\n-0.109828 -0.121469 8.114396\nLi Mn Co O\n9 2 5 16\ndirect\n0.499848 0.001405 0.005077 Li\n0.246808 0.742122 0.755024 Li\n0.753905 0.740124 0.247803 Li\n0.497777 0.497857 0.003875 Li\n0.000332 0.500358 0.495798 Li\n0.753339 0.261070 0.245990 Li\n0.245516 0.258780 0.752140 Li\n0.004126 0.001131 0.495856 Li\n0.999820 0.502337 0.003595 Li\n0.002301 0.001541 0.001111 Mn\n0.752989 0.739494 0.750298 Mn\n0.499081 0.497520 0.499670 Co\n0.242534 0.262054 0.248144 Co\n0.753249 0.244814 0.750446 Co\n0.502011 0.995960 0.498195 Co\n0.246077 0.753044 0.249274 Co\n0.242679 0.239465 0.008648 O\n0.998718 0.976731 0.760295 O\n0.481072 0.993365 0.263301 O\n0.227476 0.776637 0.014272 O\n0.739402 0.732707 0.510782 O\n0.491637 0.486121 0.262064 O\n0.963870 0.505054 0.748301 O\n0.735883 0.235681 0.514727 O\n0.756972 0.762519 0.986500 O\n0.504328 0.511564 0.742057 O\n0.020695 0.516163 0.251096 O\n0.772671 0.229563 0.981709 O\n0.263579 0.262901 0.491807 O\n0.999853 0.025679 0.236524 O\n0.534918 0.984257 0.737519 O\n0.266535 0.761982 0.488100 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2427310531570965,
"density_atomic": 0.11308557386788576,
"volume": 282.97154893854605,
"volume_molar": 5.325295308697353,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.13945608,
"energy_per_atom": -6.5356080025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.62145608,
"band_gap": 0.6964000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000189,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.418000Z",
"spacegroup": 1
},
{
"id": "mp-1274758",
"created_at": "2022-09-04T14:39:31.086297Z",
"structure_string": "Ti4 V4 O16\n1.0\n5.539251 0.296780 -0.001792\n-1.267969 -7.126583 2.688958\n2.849635 -4.549331 -5.367861\nTi V O\n4 4 16\ndirect\n0.625370 0.125467 0.307539 Ti\n0.622178 0.125809 0.818514 Ti\n0.136639 0.633984 0.562602 Ti\n0.117620 0.615202 0.062073 Ti\n0.990422 0.999996 0.502701 V\n0.494537 0.502607 0.250841 V\n0.006777 0.998049 0.998047 V\n0.506327 0.496219 0.748754 V\n0.310765 0.230498 0.365239 O\n0.316084 0.228063 0.863003 O\n0.821650 0.741775 0.608355 O\n0.798261 0.717958 0.121461 O\n0.938182 0.021364 0.251772 O\n0.939127 0.020225 0.768209 O\n0.438718 0.521635 0.517948 O\n0.438417 0.520194 0.001973 O\n0.813811 0.392497 0.201413 O\n0.806064 0.402732 0.695054 O\n0.317990 0.897124 0.446322 O\n0.299496 0.895683 0.951712 O\n0.198666 0.599263 0.300634 O\n0.180265 0.605011 0.803687 O\n0.699938 0.101261 0.551385 O\n0.682695 0.107385 0.050763 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"V",
"O"
],
"chemical_system": "O-Ti-V",
"density": 3.8638760670618155,
"density_atomic": 0.08575405551665197,
"volume": 279.8701455622657,
"volume_molar": 7.022572546240224,
"formula_full": "Ti4 V4 O16",
"formula_reduced": "TiVO4",
"formula_anonymous": "ABC4",
"energy": -218.25874833,
"energy_per_atom": -9.09411451375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.46674833,
"band_gap": 0.8456000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9999882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.786000Z",
"spacegroup": 1
},
{
"id": "mp-1328559",
"created_at": "2022-09-04T14:39:31.302181Z",
"structure_string": "Na3 Mo18 O52\n1.0\n7.972814 0.000000 0.000000\n-3.344687 9.732348 0.000000\n-1.400271 -5.162454 14.567664\nNa Mo O\n3 18 52\ndirect\n0.763322 0.937295 0.284484 Na\n0.154202 0.512128 0.439239 Na\n0.740821 0.787177 0.891194 Na\n0.604365 0.839922 0.100197 Mo\n0.458266 0.165754 0.300941 Mo\n0.325173 0.977447 0.180311 Mo\n0.833433 0.237511 0.118256 Mo\n0.089984 0.009824 0.043644 Mo\n0.216111 0.129751 0.542462 Mo\n0.535988 0.692749 0.723629 Mo\n0.818434 0.886030 0.488841 Mo\n0.760519 0.568562 0.179415 Mo\n0.177467 0.052918 0.799625 Mo\n0.690578 0.594118 0.379472 Mo\n0.227923 0.376390 0.932911 Mo\n0.377705 0.811347 0.559902 Mo\n0.887318 0.355348 0.829952 Mo\n0.087123 0.263832 0.288758 Mo\n0.166211 0.715613 0.841109 Mo\n0.507149 0.042257 0.906267 Mo\n0.827116 0.549161 0.625847 Mo\n0.984597 0.408004 0.996791 O\n0.141726 0.699080 0.955000 O\n0.705950 0.823539 0.744445 O\n0.042089 0.303806 0.178145 O\n0.672381 0.013169 0.142448 O\n0.820359 0.310601 0.978623 O\n0.888158 0.890398 0.026744 O\n0.727532 0.466197 0.305217 O\n0.452340 0.433688 0.965223 O\n0.967289 0.077259 0.358564 O\n0.346163 0.802086 0.186330 O\n0.920994 0.739233 0.560364 O\n0.119308 0.288995 0.522773 O\n0.227825 0.664555 0.537297 O\n0.689849 0.158187 0.265073 O\n0.977109 0.018409 0.536273 O\n0.301408 0.975451 0.314572 O\n0.601894 0.641033 0.127549 O\n0.910336 0.425552 0.695230 O\n0.039460 0.379527 0.346827 O\n0.750899 0.410673 0.143296 O\n0.466296 0.171527 0.161666 O\n0.397469 0.184756 0.423794 O\n0.241354 0.104784 0.909799 O\n0.458994 0.531252 0.438309 O\n0.338864 0.307716 0.267733 O\n0.701567 0.702940 0.263869 O\n0.080146 0.975891 0.176068 O\n0.593000 0.545146 0.963528 O\n0.319033 0.093829 0.653006 O\n0.615756 0.532128 0.717489 O\n0.816510 0.486819 0.454605 O\n0.269299 0.938292 0.552600 O\n0.386613 0.206512 0.695268 O\n0.813796 0.762552 0.404406 O\n0.338088 0.769647 0.694565 O\n0.228653 0.294201 0.586064 O\n0.592793 0.919600 0.456724 O\n0.394225 0.962224 0.825896 O\n0.579843 0.735198 0.586598 O\n0.700395 0.459901 0.547852 O\n0.902343 0.037984 0.817639 O\n0.046876 0.848711 0.809362 O\n0.616705 0.252519 0.871539 O\n0.345576 0.012143 0.039754 O\n0.792295 0.122294 0.830085 O\n0.337366 0.588064 0.840248 O\n0.571937 0.895555 0.979125 O\n0.971213 0.557535 0.827089 O\n0.987027 0.687833 0.132133 O\n0.046290 0.182662 0.040513 O\n0.099667 0.325439 0.831925 O\n",
"nsites": 73,
"nelements": 3,
"elements": [
"Na",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O",
"density": 3.8603957697205344,
"density_atomic": 0.06458083888496986,
"volume": 1130.3662395904485,
"volume_molar": 9.32496521255557,
"formula_full": "Na3 Mo18 O52",
"formula_reduced": "Na3(Mo9O26)2",
"formula_anonymous": "A3B18C52",
"energy": -433.2888153,
"energy_per_atom": -5.935463223287671,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.2808153,
"band_gap": 0.0024999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8583314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.406000Z",
"spacegroup": 1
},
{
"id": "mp-25391",
"created_at": "2022-09-04T14:39:31.102022Z",
"structure_string": "Li4 Cr2 P2 O8 F2\n1.0\n5.310684 0.000000 0.000000\n-0.379624 5.555515 0.000000\n-2.250200 -2.481197 6.846816\nLi Cr P O F\n4 2 2 8 2\ndirect\n0.168220 0.546398 0.125894 Li\n0.520133 0.180518 0.855874 Li\n0.490987 0.912906 0.476449 Li\n0.760796 0.441385 0.675399 Li\n0.008118 0.999940 0.020213 Cr\n0.994288 0.996186 0.508372 Cr\n0.650569 0.348687 0.248861 P\n0.356787 0.663537 0.787523 P\n0.712081 0.195810 0.392046 O\n0.289455 0.831584 0.653767 O\n0.366838 0.382734 0.675445 O\n0.133073 0.662577 0.883852 O\n0.855837 0.327334 0.136478 O\n0.636544 0.783713 0.937735 O\n0.648916 0.627149 0.365227 O\n0.368694 0.240056 0.085609 O\n0.812326 0.110350 0.720062 F\n0.154221 0.880763 0.292606 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P",
"density": 2.956793115290634,
"density_atomic": 0.08910643388704123,
"volume": 202.0056152490437,
"volume_molar": 6.758368051889687,
"formula_full": "Li4 Cr2 P2 O8 F2",
"formula_reduced": "Li2CrPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -129.10617762,
"energy_per_atom": -7.172565423333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.68817762,
"band_gap": 2.8006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.455000Z",
"spacegroup": 1
},
{
"id": "mp-777957",
"created_at": "2022-09-04T14:39:31.097653Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.241633 0.000000 0.000000\n-2.612915 4.545219 0.000000\n-0.311057 -0.404143 20.815030\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.676580 0.652013 0.333857 Li\n0.652721 0.678149 0.083519 Li\n0.678581 0.652645 0.832711 Li\n0.652110 0.676203 0.584523 Li\n0.346986 0.335432 0.208134 Li\n0.337849 0.346645 0.458283 Li\n0.351077 0.340364 0.708574 Li\n0.335005 0.347518 0.958742 Li\n0.672042 0.006748 0.441552 Mn\n0.322871 0.999431 0.066744 Mn\n0.000302 0.322808 0.817085 Mn\n0.674569 0.999387 0.941359 Fe\n0.316302 0.001982 0.566955 Fe\n0.006838 0.323351 0.315437 Fe\n0.996679 0.668388 0.192571 Fe\n0.013130 0.670638 0.689863 Fe\n0.996005 0.339393 0.062837 B\n0.993823 0.336073 0.563681 B\n0.668966 0.006408 0.188871 B\n0.668388 0.006432 0.687259 B\n0.337553 0.996078 0.312524 B\n0.338435 0.995112 0.812785 B\n0.006199 0.667269 0.437891 B\n0.005897 0.669697 0.938184 B\n0.932622 0.254196 0.208014 O\n0.930620 0.258245 0.706986 O\n0.746395 0.069170 0.047289 O\n0.965697 0.576592 0.083645 O\n0.739889 0.069594 0.549655 O\n0.974914 0.582380 0.582135 O\n0.418896 0.027257 0.174528 O\n0.731476 0.643121 0.430546 O\n0.418424 0.032284 0.672865 O\n0.733709 0.651398 0.932043 O\n0.653721 0.734650 0.182141 O\n0.654220 0.739110 0.681015 O\n0.357614 0.269827 0.306196 O\n0.368184 0.272058 0.805836 O\n0.272615 0.369102 0.056234 O\n0.583025 0.977417 0.331423 O\n0.268924 0.357752 0.557250 O\n0.576799 0.965914 0.833493 O\n0.038946 0.424273 0.422102 O\n0.027247 0.418965 0.923882 O\n0.247583 0.929620 0.459460 O\n0.254743 0.932459 0.957247 O\n0.067980 0.741577 0.298533 O\n0.068055 0.746075 0.797334 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.248183866441589,
"density_atomic": 0.09679273750415684,
"volume": 495.9049742542781,
"volume_molar": 6.22168658029883,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.59652361,
"energy_per_atom": -7.762427575208334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.82452361,
"band_gap": 3.1461,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0044955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.958000Z",
"spacegroup": 1
},
{
"id": "mp-760116",
"created_at": "2022-09-04T14:39:31.205500Z",
"structure_string": "Fe31 Si5 O48\n1.0\n-10.432197 0.000000 0.000000\n3.566482 9.816959 0.000000\n-1.758093 -4.891368 -9.140815\nFe Si O\n31 5 48\ndirect\n0.003707 0.340930 0.173794 Fe\n0.001373 0.503114 0.999461 Fe\n0.311077 0.270957 0.157501 Fe\n0.248929 0.587274 0.169585 Fe\n0.248897 0.749399 0.502243 Fe\n0.248379 0.914506 0.833402 Fe\n0.013810 0.152652 0.333130 Fe\n0.002453 0.001096 0.004522 Fe\n0.500031 0.497421 0.998409 Fe\n0.013945 0.317773 0.665213 Fe\n0.515372 0.817830 0.665804 Fe\n0.514558 0.652922 0.337543 Fe\n0.186544 0.228393 0.837838 Fe\n0.690822 0.389055 0.157530 Fe\n0.003673 0.667891 0.832107 Fe\n0.997621 0.499646 0.501030 Fe\n0.504076 0.001690 0.499718 Fe\n0.496108 0.155943 0.823204 Fe\n0.493929 0.833479 0.176091 Fe\n0.311378 0.609772 0.839130 Fe\n0.810035 0.110479 0.841920 Fe\n0.496915 0.999117 0.000188 Fe\n0.808667 0.768536 0.158508 Fe\n0.985108 0.683226 0.335643 Fe\n0.484409 0.183688 0.334416 Fe\n0.485696 0.347908 0.663988 Fe\n0.985316 0.846695 0.666254 Fe\n0.750267 0.086912 0.171989 Fe\n0.749686 0.249794 0.499682 Fe\n0.755726 0.415209 0.824291 Fe\n0.691575 0.732570 0.843562 Fe\n0.198967 0.050876 0.494179 Si\n0.694872 0.554648 0.500287 Si\n0.192876 0.888644 0.165996 Si\n0.806292 0.945191 0.500105 Si\n0.302789 0.443053 0.498812 Si\n0.118114 0.214498 0.169710 O\n0.119613 0.375266 0.008673 O\n0.115270 0.557860 0.336065 O\n0.120748 0.720993 0.654469 O\n0.363067 0.613016 0.498304 O\n0.122961 0.035722 0.834631 O\n0.132556 0.721512 0.167695 O\n0.622839 0.200399 0.167205 O\n0.382863 0.467094 0.161555 O\n0.135763 0.882690 0.495705 O\n0.639100 0.684690 0.649494 O\n0.139589 0.179477 0.638842 O\n0.385381 0.944542 0.660272 O\n0.385913 0.627777 0.006435 O\n0.147033 0.020340 0.333105 O\n0.384952 0.782931 0.339322 O\n0.639618 0.534748 0.349826 O\n0.381670 0.126918 0.991006 O\n0.873171 0.134845 0.017151 O\n0.366769 0.118030 0.496692 O\n0.864052 0.618057 0.500466 O\n0.119729 0.539293 0.832636 O\n0.616910 0.043988 0.831476 O\n0.611668 0.703076 0.162822 O\n0.383929 0.295848 0.836961 O\n0.362782 0.946289 0.167882 O\n0.885000 0.461525 0.168341 O\n0.636787 0.881668 0.498216 O\n0.133599 0.378469 0.497882 O\n0.132159 0.884941 0.029729 O\n0.623197 0.882699 0.015863 O\n0.609621 0.045930 0.320766 O\n0.861725 0.815512 0.350940 O\n0.360994 0.462459 0.646777 O\n0.359973 0.314634 0.350724 O\n0.612414 0.224141 0.677091 O\n0.620511 0.372112 0.986745 O\n0.861250 0.964023 0.649476 O\n0.868760 0.113623 0.497994 O\n0.622627 0.534143 0.838974 O\n0.377797 0.797975 0.832916 O\n0.871281 0.966460 0.168936 O\n0.872155 0.297767 0.832744 O\n0.632134 0.385734 0.500836 O\n0.880554 0.442779 0.668546 O\n0.868216 0.614411 0.992086 O\n0.884108 0.276575 0.322863 O\n0.883200 0.794231 0.836084 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.682184300340576,
"density_atomic": 0.08973081448766945,
"volume": 936.1332612392929,
"volume_molar": 6.711340796786755,
"formula_full": "Fe31 Si5 O48",
"formula_reduced": "Fe31Si5O48",
"formula_anonymous": "A5B31C48",
"energy": -684.09595235,
"energy_per_atom": -8.143999432738095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -581.18395235,
"band_gap": 1.1204999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 137.9995451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.997000Z",
"spacegroup": 1
},
{
"id": "mp-771333",
"created_at": "2022-09-04T14:39:31.172028Z",
"structure_string": "Li2 Mn2 H8 S4 O20\n1.0\n5.766108 0.000000 0.000000\n-2.460433 6.634583 0.000000\n-2.039486 -2.503744 10.007872\nLi Mn H S O\n2 2 8 4 20\ndirect\n0.772177 0.700227 0.063855 Li\n0.829122 0.739976 0.608305 Li\n0.499987 0.024911 0.751887 Mn\n0.502502 0.981750 0.250102 Mn\n0.631555 0.408252 0.790085 H\n0.326575 0.303198 0.706435 H\n0.385588 0.649569 0.628677 H\n0.461738 0.682345 0.789967 H\n0.556763 0.320585 0.206883 H\n0.586353 0.342010 0.367402 H\n0.664758 0.692578 0.296838 H\n0.375855 0.581457 0.193665 H\n0.841907 0.242426 0.081389 S\n0.158459 0.774035 0.432378 S\n0.844010 0.237031 0.571936 S\n0.168525 0.764878 0.919042 S\n0.764601 0.110709 0.944341 O\n0.464592 0.291763 0.778141 O\n0.115701 0.368932 0.126112 O\n0.520218 0.738649 0.712869 O\n0.309904 0.646953 0.451125 O\n0.195351 0.866549 0.312477 O\n0.782847 0.086261 0.171300 O\n0.123872 0.351704 0.610866 O\n0.228774 0.941834 0.555600 O\n0.359040 0.668146 0.920209 O\n0.687612 0.372469 0.093912 O\n0.756150 0.069575 0.448281 O\n0.876363 0.654662 0.403361 O\n0.190192 0.894201 0.812800 O\n0.792684 0.125091 0.685003 O\n0.706864 0.377467 0.561059 O\n0.481675 0.253997 0.277449 O\n0.899089 0.615501 0.879103 O\n0.543769 0.705979 0.217623 O\n0.212269 0.897141 0.052515 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Li-Mn-O-S",
"density": 2.515886614453216,
"density_atomic": 0.09402954931774955,
"volume": 382.8583701741133,
"volume_molar": 6.404519434257489,
"formula_full": "Li2 Mn2 H8 S4 O20",
"formula_reduced": "LiMnH4(SO5)2",
"formula_anonymous": "ABC2D4E10",
"energy": -227.03864959,
"energy_per_atom": -6.306629155277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.96264959,
"band_gap": 0.583,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0038994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.976000Z",
"spacegroup": 1
},
{
"id": "mp-863944",
"created_at": "2022-09-04T14:39:31.195349Z",
"structure_string": "Ba10 V10 O28\n1.0\n5.785109 0.000000 0.000000\n2.849906 5.050714 0.000000\n0.208106 0.334294 23.811610\nBa V O\n10 10 28\ndirect\n0.666602 0.666654 0.794088 Ba\n0.661099 0.675158 0.612077 Ba\n0.668345 0.673293 0.295255 Ba\n0.672624 0.667548 0.111918 Ba\n0.000747 0.994666 0.999903 Ba\n0.998017 0.001722 0.499100 Ba\n0.328844 0.337373 0.890329 Ba\n0.333787 0.335626 0.391170 Ba\n0.336789 0.333267 0.207808 Ba\n0.329386 0.341596 0.707655 Ba\n0.632729 0.688869 0.946086 V\n0.684938 0.630126 0.446782 V\n0.991143 0.004286 0.859924 V\n0.015359 0.984223 0.140462 V\n0.998465 0.006330 0.748845 V\n0.991153 0.023507 0.639214 V\n0.000497 0.000839 0.359510 V\n0.000224 0.005477 0.248956 V\n0.308692 0.382102 0.554557 V\n0.371259 0.317304 0.054389 V\n0.530423 0.955354 0.004055 O\n0.310288 0.847464 0.899267 O\n0.341349 0.836278 0.406897 O\n0.293832 0.860660 0.695828 O\n0.310837 0.850041 0.195766 O\n0.834197 0.874450 0.700285 O\n0.862585 0.833371 0.200513 O\n0.839268 0.819725 0.906755 O\n0.825710 0.835230 0.405660 O\n0.854528 0.293252 0.198114 O\n0.843601 0.322658 0.697364 O\n0.850411 0.309623 0.400190 O\n0.831674 0.336022 0.907033 O\n0.016598 0.483243 0.499032 O\n0.165874 0.658129 0.598539 O\n0.177410 0.657534 0.094225 O\n0.144461 0.704770 0.802275 O\n0.150615 0.707469 0.306051 O\n0.187151 0.150798 0.589783 O\n0.150399 0.203765 0.085854 O\n0.140787 0.157318 0.800263 O\n0.159105 0.144931 0.301525 O\n0.451309 0.482785 0.996064 O\n0.504558 0.480149 0.499219 O\n0.699334 0.148546 0.807551 O\n0.701249 0.151073 0.303134 O\n0.659321 0.156846 0.592041 O\n0.671820 0.165952 0.098690 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"V",
"O"
],
"chemical_system": "Ba-O-V",
"density": 5.562582487172431,
"density_atomic": 0.068990319061508,
"volume": 695.7497900133759,
"volume_molar": 8.7289649358354,
"formula_full": "Ba10 V10 O28",
"formula_reduced": "Ba5V5O14",
"formula_anonymous": "A5B5C14",
"energy": -383.41522526,
"energy_per_atom": -7.987817192916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.17922526,
"band_gap": 0.7356000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0008568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.820000Z",
"spacegroup": 1
},
{
"id": "mp-1234423",
"created_at": "2022-09-04T14:39:31.174464Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.309153 0.095959 -2.658465\n-0.585141 7.682777 -1.626364\n-0.117258 -0.193759 10.610052\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827042 0.133881 0.764733 K\n0.258896 0.895511 0.215693 K\n0.631381 0.783350 0.844240 Mg\n0.661957 0.323230 0.339055 Fe\n0.270673 0.669476 0.642112 Fe\n0.496052 0.489760 0.008862 Fe\n0.008089 0.004158 0.484093 Fe\n0.693404 0.736193 0.531993 P\n0.348595 0.264500 0.486162 P\n0.307212 0.082488 0.815641 P\n0.689666 0.915425 0.175186 P\n0.055425 0.600102 0.848699 P\n0.926061 0.406105 0.163862 P\n0.729338 0.549551 0.479088 O\n0.291472 0.443814 0.531324 O\n0.820568 0.879913 0.530298 O\n0.195603 0.118362 0.433676 O\n0.598678 0.082068 0.205363 O\n0.402685 0.913549 0.784171 O\n0.442580 0.237263 0.893494 O\n0.555634 0.756450 0.112965 O\n0.879059 0.898439 0.277213 O\n0.142296 0.107064 0.691619 O\n0.878620 0.361341 0.277560 O\n0.085229 0.671868 0.739911 O\n0.787928 0.465288 0.046293 O\n0.200231 0.540688 0.960743 O\n0.451503 0.248261 0.386608 O\n0.668707 0.772243 0.671953 O\n0.846514 0.203739 0.478192 F\n0.154456 0.802133 0.494622 F\n0.506478 0.425276 0.194066 F\n0.486818 0.585011 0.826797 F\n0.744750 0.935245 0.035778 F\n0.210099 0.046140 0.919772 F\n0.886561 0.459432 0.776886 F\n0.101168 0.537380 0.229019 F\n0.495832 0.219885 0.623095 F\n0.495903 0.765582 0.425739 F\n0.015358 0.242566 0.099183 F\n0.947913 0.743937 0.922992 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.7956407895231825,
"density_atomic": 0.06932495915255779,
"volume": 591.4175861218272,
"volume_molar": 8.686829150158697,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.27726416,
"energy_per_atom": -6.8848113209756105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.71726416,
"band_gap": 1.5893000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.720000Z",
"spacegroup": 1
}
]
}