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=-energy&page=11477",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11475",
"results": [
{
"id": "mp-27093",
"created_at": "2022-09-04T14:40:28.337446Z",
"structure_string": "Li12 Sn8 P12 O48\n1.0\n9.338238 0.000000 0.000000\n0.000000 8.737574 0.000000\n0.000000 8.629429 12.894369\nLi Sn P O\n12 8 12 48\ndirect\n0.973498 0.280549 0.141972 Li\n0.417957 0.616921 0.812132 Li\n0.734110 0.992679 0.303013 Li\n0.234110 0.007321 0.196987 Li\n0.917957 0.383079 0.687868 Li\n0.473498 0.719451 0.358028 Li\n0.526502 0.280549 0.641972 Li\n0.082043 0.616921 0.312132 Li\n0.765890 0.992679 0.803013 Li\n0.265890 0.007321 0.696987 Li\n0.582043 0.383079 0.187868 Li\n0.026502 0.719451 0.858028 Li\n0.047371 0.869544 0.410227 Sn\n0.464700 0.650657 0.602632 Sn\n0.964700 0.349343 0.897368 Sn\n0.547371 0.130456 0.089773 Sn\n0.452629 0.869544 0.910227 Sn\n0.035300 0.650657 0.102632 Sn\n0.535300 0.349343 0.397368 Sn\n0.952629 0.130456 0.589773 Sn\n0.238218 0.435148 0.012377 P\n0.410143 0.038834 0.355653 P\n0.134876 0.702339 0.680031 P\n0.634876 0.297661 0.819969 P\n0.910143 0.961166 0.144347 P\n0.738218 0.564852 0.487623 P\n0.261782 0.435148 0.512377 P\n0.089857 0.038834 0.855653 P\n0.365124 0.702339 0.180031 P\n0.865124 0.297661 0.319969 P\n0.589857 0.961166 0.644347 P\n0.761782 0.564852 0.987623 P\n0.644201 0.419421 0.049023 O\n0.884916 0.180898 0.274608 O\n0.840952 0.546501 0.903748 O\n0.588483 0.854956 0.590355 O\n0.124411 0.476472 0.926825 O\n0.534055 0.102541 0.276751 O\n0.093974 0.808648 0.565645 O\n0.263482 0.050857 0.308286 O\n0.299670 0.652130 0.691857 O\n0.292161 0.237201 0.068109 O\n0.434935 0.825247 0.442359 O\n0.042333 0.521621 0.740961 O\n0.542333 0.478379 0.759039 O\n0.934935 0.174753 0.057641 O\n0.792161 0.762799 0.431891 O\n0.799670 0.347870 0.808143 O\n0.763482 0.949143 0.191714 O\n0.593974 0.191352 0.934355 O\n0.034055 0.897459 0.223249 O\n0.624411 0.523528 0.573175 O\n0.088483 0.145044 0.909645 O\n0.340952 0.453499 0.596252 O\n0.384916 0.819102 0.225392 O\n0.144201 0.580579 0.450977 O\n0.855799 0.419421 0.549023 O\n0.615084 0.180898 0.774608 O\n0.659048 0.546501 0.403748 O\n0.911517 0.854956 0.090355 O\n0.375589 0.476472 0.426825 O\n0.965945 0.102541 0.776751 O\n0.406026 0.808648 0.065645 O\n0.236518 0.050857 0.808286 O\n0.200330 0.652130 0.191857 O\n0.207839 0.237201 0.568109 O\n0.065065 0.825247 0.942359 O\n0.457667 0.521621 0.240961 O\n0.957667 0.478379 0.259039 O\n0.565065 0.174753 0.557641 O\n0.707839 0.762799 0.931891 O\n0.700330 0.347870 0.308143 O\n0.736518 0.949143 0.691714 O\n0.906026 0.191352 0.434355 O\n0.465945 0.897459 0.723249 O\n0.875589 0.523528 0.073175 O\n0.411517 0.145044 0.409645 O\n0.159048 0.453499 0.096252 O\n0.115084 0.819102 0.725392 O\n0.355799 0.580579 0.950977 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.429088066198849,
"density_atomic": 0.07603859565673429,
"volume": 1052.0972843994768,
"volume_molar": 7.919847424834252,
"formula_full": "Li12 Sn8 P12 O48",
"formula_reduced": "Li3Sn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -558.47266582,
"energy_per_atom": -6.9809083227499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.49666582,
"band_gap": 2.3675999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1144623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.563000Z",
"spacegroup": 14
},
{
"id": "mp-21667",
"created_at": "2022-09-04T14:46:05.925017Z",
"structure_string": "Ce4 Zn4 B20 O40\n1.0\n7.681101 0.000000 0.000000\n0.000000 8.848006 0.000000\n0.000000 8.417734 9.547839\nCe Zn B O\n4 4 20 40\ndirect\n0.315856 0.946236 0.737877 Ce\n0.684144 0.053764 0.262123 Ce\n0.815856 0.053764 0.762123 Ce\n0.184144 0.946236 0.237877 Ce\n0.587900 0.512916 0.877063 Zn\n0.912100 0.512916 0.377063 Zn\n0.412100 0.487084 0.122937 Zn\n0.087900 0.487084 0.622937 Zn\n0.402743 0.154341 0.997061 B\n0.827038 0.906203 0.108375 B\n0.967203 0.270682 0.946739 B\n0.327038 0.093797 0.391625 B\n0.172962 0.093797 0.891625 B\n0.902743 0.845659 0.502939 B\n0.532797 0.270682 0.446739 B\n0.672962 0.906203 0.608375 B\n0.597257 0.845659 0.002939 B\n0.581118 0.648053 0.264230 B\n0.032797 0.729318 0.053261 B\n0.684771 0.486433 0.585424 B\n0.097257 0.154341 0.497061 B\n0.418882 0.351947 0.735770 B\n0.315229 0.513567 0.414576 B\n0.815229 0.486433 0.085424 B\n0.467203 0.729318 0.553261 B\n0.184771 0.513567 0.914576 B\n0.081118 0.351947 0.235770 B\n0.918882 0.648053 0.764230 B\n0.042130 0.115767 0.613841 O\n0.974906 0.769193 0.144996 O\n0.216165 0.209455 0.263454 O\n0.463389 0.316697 0.865719 O\n0.457870 0.115767 0.113841 O\n0.957870 0.884233 0.386159 O\n0.525094 0.769193 0.644996 O\n0.654025 0.434055 0.068534 O\n0.893311 0.086115 0.083549 O\n0.025094 0.230807 0.855004 O\n0.223727 0.028496 0.512408 O\n0.082587 0.675563 0.810693 O\n0.283835 0.209455 0.763454 O\n0.106689 0.913885 0.916451 O\n0.723727 0.971504 0.987592 O\n0.536611 0.683303 0.134281 O\n0.582587 0.324437 0.689307 O\n0.917413 0.324437 0.189307 O\n0.848025 0.443389 0.869771 O\n0.393311 0.913885 0.416451 O\n0.348025 0.556611 0.630229 O\n0.036611 0.316697 0.365719 O\n0.154025 0.565945 0.431466 O\n0.542130 0.884233 0.886159 O\n0.417413 0.675563 0.310693 O\n0.606689 0.086115 0.583549 O\n0.474906 0.230807 0.355004 O\n0.625885 0.679869 0.509772 O\n0.651975 0.443389 0.369771 O\n0.345975 0.565945 0.931466 O\n0.783835 0.790545 0.736546 O\n0.374115 0.320131 0.490228 O\n0.845975 0.434055 0.568534 O\n0.716165 0.790545 0.236546 O\n0.151975 0.556611 0.130229 O\n0.874115 0.679869 0.009772 O\n0.125885 0.320131 0.990228 O\n0.276273 0.028496 0.012408 O\n0.776273 0.971504 0.487592 O\n0.963389 0.683303 0.634281 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"Ce",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ce-O-Zn",
"density": 4.294807329572678,
"density_atomic": 0.10479364375294341,
"volume": 648.8943180591527,
"volume_molar": 5.746666061347688,
"formula_full": "Ce4 Zn4 B20 O40",
"formula_reduced": "CeZn(BO2)5",
"formula_anonymous": "ABC5D10",
"energy": -558.48666143,
"energy_per_atom": -8.213039138676471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.00666143,
"band_gap": 0.4874999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5733331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.693000Z",
"spacegroup": 14
},
{
"id": "mp-648394",
"created_at": "2022-09-04T14:47:09.769744Z",
"structure_string": "Cr2 Co6 C32 N2 O28\n1.0\n10.967248 0.000000 0.000000\n0.000000 9.038197 0.000000\n0.000000 0.056428 11.724375\nCr Co C N O\n2 6 32 2 28\ndirect\n0.750000 0.087085 0.884238 Cr\n0.250000 0.912915 0.115762 Cr\n0.135580 0.753476 0.636409 Co\n0.250000 0.536515 0.717596 Co\n0.635580 0.246524 0.363591 Co\n0.864420 0.246524 0.363591 Co\n0.364420 0.753476 0.636409 Co\n0.750000 0.463485 0.282404 Co\n0.884615 0.054062 0.380797 C\n0.250000 0.970955 0.271088 C\n0.750000 0.153913 0.041885 C\n0.495226 0.281198 0.294461 C\n0.250000 0.707979 0.157626 C\n0.995226 0.718802 0.705539 C\n0.004774 0.281198 0.294461 C\n0.250000 0.739844 0.759006 C\n0.250000 0.846087 0.958115 C\n0.250000 0.112425 0.060808 C\n0.750000 0.887575 0.939192 C\n0.629682 0.533995 0.197615 C\n0.923373 0.082186 0.879075 C\n0.870318 0.533995 0.197615 C\n0.115385 0.945938 0.619203 C\n0.384615 0.945938 0.619203 C\n0.107606 0.683231 0.494972 C\n0.423373 0.917814 0.120925 C\n0.250000 0.419415 0.592577 C\n0.504774 0.718802 0.705539 C\n0.129682 0.466005 0.802385 C\n0.576627 0.082186 0.879075 C\n0.076627 0.917814 0.120925 C\n0.750000 0.580585 0.407423 C\n0.750000 0.260156 0.240994 C\n0.750000 0.029045 0.728912 C\n0.370318 0.466005 0.802385 C\n0.607606 0.316769 0.505028 C\n0.615385 0.054062 0.380797 C\n0.750000 0.292021 0.842374 C\n0.392394 0.683231 0.494972 C\n0.892394 0.316769 0.505028 C\n0.750000 0.199842 0.137122 N\n0.250000 0.800158 0.862878 N\n0.447153 0.421129 0.860682 O\n0.598134 0.928305 0.392214 O\n0.971270 0.925061 0.127329 O\n0.528730 0.925061 0.127329 O\n0.028730 0.074939 0.872671 O\n0.902521 0.700630 0.750625 O\n0.086118 0.638505 0.404631 O\n0.250000 0.582981 0.178997 O\n0.413882 0.638505 0.404631 O\n0.401866 0.071695 0.607786 O\n0.250000 0.346313 0.511699 O\n0.750000 0.768699 0.976072 O\n0.750000 0.995528 0.633221 O\n0.750000 0.653687 0.488301 O\n0.913882 0.361495 0.595369 O\n0.586118 0.361495 0.595369 O\n0.098134 0.071695 0.607786 O\n0.052847 0.421129 0.860682 O\n0.750000 0.417019 0.821003 O\n0.250000 0.004472 0.366779 O\n0.597479 0.700630 0.750625 O\n0.402521 0.299370 0.249375 O\n0.947153 0.578871 0.139318 O\n0.471270 0.074939 0.872671 O\n0.097479 0.299370 0.249375 O\n0.250000 0.231301 0.023928 O\n0.901866 0.928305 0.392214 O\n0.552847 0.578871 0.139318 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Cr",
"Co",
"C",
"N",
"O"
],
"chemical_system": "C-Co-Cr-N-O",
"density": 1.8830957154743468,
"density_atomic": 0.06023222021161002,
"volume": 1162.1686823775292,
"volume_molar": 9.998204845916016,
"formula_full": "Cr2 Co6 C32 N2 O28",
"formula_reduced": "CrCo3C16NO14",
"formula_anonymous": "ABC3D14E16",
"energy": -558.49452753,
"energy_per_atom": -7.9784932504285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -524.71052753,
"band_gap": 1.608,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.969000Z",
"spacegroup": 11
},
{
"id": "mp-697800",
"created_at": "2022-09-04T14:43:15.229380Z",
"structure_string": "Li2 Fe8 P14 O48\n1.0\n10.243119 0.000000 0.000000\n-2.705873 9.953432 0.000000\n-3.888082 -4.645110 8.873082\nLi Fe P O\n2 8 14 48\ndirect\n0.448740 0.753451 0.329919 Li\n0.551260 0.246549 0.670081 Li\n0.014797 0.176574 0.592199 Fe\n0.985203 0.823426 0.407801 Fe\n0.512363 0.660402 0.888868 Fe\n0.487637 0.339598 0.111132 Fe\n0.999899 0.382653 0.075859 Fe\n0.500198 0.100387 0.256762 Fe\n0.499802 0.899613 0.743238 Fe\n0.000101 0.617347 0.924141 Fe\n0.805286 0.376922 0.567409 P\n0.803678 0.059069 0.738230 P\n0.196322 0.940931 0.261770 P\n0.740488 0.964836 0.242721 P\n0.749130 0.539118 0.048680 P\n0.268452 0.821119 0.882124 P\n0.259512 0.035164 0.757279 P\n0.731548 0.178881 0.117876 P\n0.227960 0.218654 0.225224 P\n0.772040 0.781346 0.774776 P\n0.250870 0.460882 0.951320 P\n0.750445 0.609313 0.478175 P\n0.194714 0.623078 0.432591 P\n0.249555 0.390687 0.521825 P\n0.364676 0.593726 0.952688 O\n0.625041 0.982995 0.659345 O\n0.376555 0.013207 0.703435 O\n0.872416 0.209524 0.875342 O\n0.349329 0.438733 0.083857 O\n0.862653 0.944148 0.794638 O\n0.357327 0.937069 0.047007 O\n0.872210 0.497946 0.009678 O\n0.881335 0.975019 0.370758 O\n0.623445 0.986793 0.296565 O\n0.379971 0.782115 0.823170 O\n0.854281 0.066804 0.624395 O\n0.113308 0.254957 0.127671 O\n0.394173 0.492518 0.671490 O\n0.909961 0.305161 0.539298 O\n0.846732 0.520868 0.530883 O\n0.186550 0.892709 0.781609 O\n0.620029 0.217885 0.176830 O\n0.337069 0.174613 0.907393 O\n0.153268 0.479132 0.469117 O\n0.605827 0.507482 0.328510 O\n0.118665 0.024981 0.629242 O\n0.133563 0.680637 0.841231 O\n0.835480 0.678995 0.202828 O\n0.127584 0.790476 0.124658 O\n0.144162 0.246914 0.506185 O\n0.090039 0.694839 0.460702 O\n0.365082 0.218185 0.198224 O\n0.374959 0.017005 0.340655 O\n0.834229 0.439841 0.729712 O\n0.164520 0.321005 0.797172 O\n0.369615 0.724771 0.534234 O\n0.165771 0.560159 0.270288 O\n0.137347 0.055852 0.205362 O\n0.630385 0.275229 0.465766 O\n0.690877 0.662072 0.598798 O\n0.145719 0.933196 0.375605 O\n0.634918 0.781815 0.801776 O\n0.642673 0.062931 0.952993 O\n0.635324 0.406274 0.047312 O\n0.813450 0.107291 0.218391 O\n0.662931 0.825387 0.092607 O\n0.886692 0.745043 0.872329 O\n0.866437 0.319363 0.158769 O\n0.309123 0.337928 0.401202 O\n0.855838 0.753086 0.493815 O\n0.127790 0.502054 0.990322 O\n0.650671 0.561267 0.916143 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.051158667102787,
"density_atomic": 0.0795889782661833,
"volume": 904.6478742219538,
"volume_molar": 7.566551162221362,
"formula_full": "Li2 Fe8 P14 O48",
"formula_reduced": "LiFe4P7O24",
"formula_anonymous": "AB4C7D24",
"energy": -558.4951528,
"energy_per_atom": -7.756877122222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.4711528,
"band_gap": 2.3447,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.483000Z",
"spacegroup": 2
},
{
"id": "mp-1198123",
"created_at": "2022-09-04T14:47:14.087731Z",
"structure_string": "Al8 H56 C16 S8 Cl32\n1.0\n11.464913 0.000000 0.000000\n0.000000 13.094983 0.000000\n0.000000 0.130177 15.320204\nAl H C S Cl\n8 56 16 8 32\ndirect\n0.229281 0.600697 0.376330 Al\n0.729281 0.899303 0.623670 Al\n0.770719 0.399303 0.623670 Al\n0.270719 0.100697 0.376330 Al\n0.729714 0.471030 0.124458 Al\n0.229714 0.028970 0.875542 Al\n0.270286 0.528970 0.875542 Al\n0.770286 0.971030 0.124458 Al\n0.646771 0.648074 0.482868 H\n0.146771 0.851926 0.517132 H\n0.353229 0.351926 0.517132 H\n0.853229 0.148074 0.482868 H\n0.113064 0.845680 0.222171 H\n0.613064 0.654320 0.777829 H\n0.886936 0.154320 0.777829 H\n0.386936 0.345680 0.222171 H\n0.504595 0.760846 0.374431 H\n0.004595 0.739154 0.625569 H\n0.495405 0.239154 0.625569 H\n0.995405 0.260846 0.374431 H\n0.650308 0.811261 0.389635 H\n0.150308 0.688739 0.610365 H\n0.349692 0.188739 0.610365 H\n0.849692 0.311261 0.389635 H\n0.608929 0.754478 0.287372 H\n0.108929 0.745522 0.712628 H\n0.391071 0.245522 0.712628 H\n0.891071 0.254478 0.287372 H\n0.828345 0.552766 0.396818 H\n0.328345 0.947234 0.603182 H\n0.171655 0.447234 0.603182 H\n0.671655 0.052766 0.396818 H\n0.802984 0.629012 0.300729 H\n0.302984 0.870988 0.699271 H\n0.197016 0.370988 0.699271 H\n0.697016 0.129012 0.300729 H\n0.839073 0.690265 0.402258 H\n0.339073 0.809735 0.597742 H\n0.160927 0.309735 0.597742 H\n0.660927 0.190265 0.402258 H\n0.309771 0.927270 0.142319 H\n0.809771 0.572730 0.857681 H\n0.690229 0.072730 0.857681 H\n0.190229 0.427270 0.142319 H\n0.315656 0.792311 0.168892 H\n0.815656 0.707689 0.831108 H\n0.684344 0.207689 0.831108 H\n0.184344 0.292311 0.168892 H\n0.299924 0.834463 0.057306 H\n0.799924 0.665537 0.942694 H\n0.700076 0.165537 0.942694 H\n0.200076 0.334463 0.057306 H\n0.981700 0.725297 0.113567 H\n0.481700 0.774703 0.886433 H\n0.018300 0.274703 0.886433 H\n0.518300 0.225297 0.113567 H\n0.102766 0.712384 0.040106 H\n0.602766 0.787616 0.959894 H\n0.897234 0.287616 0.959894 H\n0.397234 0.212384 0.040106 H\n0.118047 0.671401 0.151949 H\n0.618047 0.828599 0.848051 H\n0.881953 0.328599 0.848051 H\n0.381953 0.171401 0.151949 H\n0.597037 0.752689 0.358428 C\n0.097037 0.747311 0.641572 C\n0.402963 0.247311 0.641572 C\n0.902963 0.252689 0.358428 C\n0.794741 0.625634 0.371948 C\n0.294741 0.874366 0.628052 C\n0.205259 0.374366 0.628052 C\n0.705259 0.125634 0.371948 C\n0.278849 0.850674 0.125435 C\n0.778849 0.649326 0.874565 C\n0.721151 0.149326 0.874565 C\n0.221151 0.350674 0.125435 C\n0.077025 0.726629 0.107716 C\n0.577025 0.773371 0.892284 C\n0.922975 0.273371 0.892284 C\n0.422975 0.226629 0.107716 C\n0.640775 0.627626 0.395769 S\n0.140775 0.872374 0.604231 S\n0.359225 0.372374 0.604231 S\n0.859225 0.127626 0.395769 S\n0.121968 0.854717 0.133804 S\n0.621968 0.645283 0.866196 S\n0.878032 0.145283 0.866196 S\n0.378032 0.354717 0.133804 S\n0.339532 0.618528 0.490416 Cl\n0.839532 0.881472 0.509584 Cl\n0.660468 0.381472 0.509584 Cl\n0.160468 0.118528 0.490416 Cl\n0.336584 0.597583 0.261025 Cl\n0.836584 0.902417 0.738975 Cl\n0.663416 0.402417 0.738975 Cl\n0.163416 0.097583 0.261025 Cl\n0.132192 0.461227 0.389477 Cl\n0.632192 0.038773 0.610523 Cl\n0.867808 0.538773 0.610523 Cl\n0.367808 0.961227 0.389477 Cl\n0.112255 0.731484 0.369026 Cl\n0.612255 0.768516 0.630974 Cl\n0.887745 0.268516 0.630974 Cl\n0.387745 0.231484 0.369026 Cl\n0.916585 0.454113 0.129662 Cl\n0.416585 0.045887 0.870338 Cl\n0.083415 0.545887 0.870338 Cl\n0.583415 0.954113 0.129662 Cl\n0.651469 0.399448 0.238552 Cl\n0.151469 0.100552 0.761448 Cl\n0.348531 0.600552 0.761448 Cl\n0.848531 0.899448 0.238552 Cl\n0.686822 0.632108 0.125086 Cl\n0.186822 0.867892 0.874914 Cl\n0.313178 0.367892 0.874914 Cl\n0.813178 0.132108 0.125086 Cl\n0.660275 0.401970 0.008418 Cl\n0.160275 0.098030 0.991582 Cl\n0.339725 0.598030 0.991582 Cl\n0.839725 0.901970 0.008418 Cl\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"S",
"Cl"
],
"chemical_system": "Al-C-Cl-H-S",
"density": 1.339572104999272,
"density_atomic": 0.05217242162362964,
"volume": 2300.0657486377877,
"volume_molar": 11.542766412959612,
"formula_full": "Al8 H56 C16 S8 Cl32",
"formula_reduced": "AlH7C2SCl4",
"formula_anonymous": "ABC2D4E7",
"energy": -558.5055117300001,
"energy_per_atom": -4.654212597750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.83351173,
"band_gap": 4.6652000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.040000Z",
"spacegroup": 14
},
{
"id": "mp-530444",
"created_at": "2022-09-04T14:40:21.788141Z",
"structure_string": "Mg10 Mn20 O40\n1.0\n2.933214 23.237775 0.000000\n-2.933214 23.237775 0.000000\n0.000000 0.706952 5.827946\nMg Mn O\n10 20 40\ndirect\n0.400953 0.400953 0.599988 Mg\n0.451662 0.451662 0.047961 Mg\n0.850280 0.850280 0.649067 Mg\n0.198367 0.198367 0.801608 Mg\n0.248786 0.248786 0.249991 Mg\n0.646297 0.646297 0.843240 Mg\n0.799581 0.799581 0.200819 Mg\n0.049634 0.049634 0.440244 Mg\n0.123643 0.123643 0.124314 Mg\n0.526367 0.526367 0.723803 Mg\n0.726271 0.228867 0.526494 Mn\n0.125696 0.625578 0.124648 Mn\n0.228867 0.726271 0.526494 Mn\n0.926358 0.926358 0.325397 Mn\n0.926204 0.926204 0.824953 Mn\n0.524397 0.024052 0.725164 Mn\n0.625578 0.125696 0.124648 Mn\n0.324940 0.324940 0.924997 Mn\n0.324935 0.324935 0.424908 Mn\n0.922434 0.422737 0.322403 Mn\n0.024052 0.524397 0.725164 Mn\n0.600535 0.600535 0.410773 Mn\n0.723248 0.723248 0.524996 Mn\n0.723512 0.723512 0.024508 Mn\n0.323984 0.826345 0.924936 Mn\n0.422737 0.922434 0.322403 Mn\n0.003397 0.003397 0.006554 Mn\n0.123349 0.123349 0.622730 Mn\n0.826345 0.323984 0.924936 Mn\n0.527283 0.527283 0.232494 Mn\n0.477656 0.477656 0.297088 O\n0.479446 0.479446 0.755090 O\n0.150474 0.700762 0.075256 O\n0.152402 0.701695 0.575331 O\n0.876268 0.876268 0.899195 O\n0.876272 0.876272 0.348765 O\n0.976337 0.976337 0.751807 O\n0.975090 0.975090 0.305490 O\n0.549058 0.099443 0.675567 O\n0.550340 0.100802 0.174396 O\n0.700762 0.150474 0.075256 O\n0.701695 0.152402 0.575331 O\n0.274803 0.274803 0.499845 O\n0.274802 0.274802 0.949401 O\n0.374951 0.374951 0.350013 O\n0.374945 0.374945 0.900539 O\n0.947731 0.497396 0.274592 O\n0.948926 0.499521 0.774515 O\n0.099443 0.549058 0.675567 O\n0.100802 0.550340 0.174396 O\n0.672703 0.672703 0.095504 O\n0.673972 0.673972 0.547855 O\n0.773529 0.773529 0.950843 O\n0.773519 0.773519 0.500981 O\n0.352738 0.884086 0.868224 O\n0.350976 0.900187 0.382847 O\n0.497396 0.947731 0.274592 O\n0.499521 0.948926 0.774515 O\n0.073887 0.073887 0.704329 O\n0.077179 0.077179 0.145666 O\n0.172779 0.172779 0.550273 O\n0.170851 0.170851 0.095414 O\n0.754352 0.296181 0.467290 O\n0.763639 0.301217 0.982747 O\n0.884086 0.352738 0.868224 O\n0.900187 0.350976 0.382847 O\n0.576467 0.576467 0.141232 O\n0.572852 0.572852 0.708775 O\n0.296181 0.754352 0.467290 O\n0.301217 0.763639 0.982747 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.142115879629129,
"density_atomic": 0.08810777493778298,
"volume": 794.481531844724,
"volume_molar": 6.834970879984787,
"formula_full": "Mg10 Mn20 O40",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -558.57639282,
"energy_per_atom": -7.979662754571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.73639282,
"band_gap": 0.3109000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.967000Z",
"spacegroup": 8
},
{
"id": "mp-26562",
"created_at": "2022-09-04T14:46:03.286247Z",
"structure_string": "Mo9 P12 O48\n1.0\n13.532206 -0.034816 0.963374\n-0.120567 8.026627 0.040851\n0.051389 0.040492 9.078970\nMo P O\n9 12 48\ndirect\n0.836574 0.507443 0.677096 Mo\n0.836276 0.363675 0.271801 Mo\n0.832025 0.975388 0.156286 Mo\n0.500675 0.858390 0.895575 Mo\n0.496823 0.999137 0.493093 Mo\n0.495069 0.473397 0.008142 Mo\n0.164068 0.998065 0.839265 Mo\n0.165902 0.141769 0.433110 Mo\n0.169821 0.534405 0.325806 Mo\n0.277379 0.808521 0.530245 P\n0.390859 0.313864 0.331086 P\n0.387466 0.189805 0.809259 P\n0.273724 0.690780 0.008655 P\n0.608524 0.787785 0.189047 P\n0.617135 0.663204 0.683117 P\n0.716033 0.168311 0.486123 P\n0.718790 0.294881 0.985382 P\n0.948259 0.699238 0.354526 P\n0.059069 0.216789 0.141171 P\n0.053478 0.338489 0.646565 P\n0.947180 0.819053 0.833732 P\n0.911550 0.873346 0.315807 O\n0.939120 0.323835 0.647257 O\n0.939577 0.208824 0.170544 O\n0.911540 0.632757 0.826504 O\n0.906799 0.638122 0.507207 O\n0.921778 0.934283 0.715531 O\n0.915889 0.574828 0.236901 O\n0.904075 0.874789 0.994101 O\n0.760285 0.364852 0.835678 O\n0.063347 0.705715 0.351425 O\n0.061706 0.820276 0.860616 O\n0.097407 0.391883 0.165734 O\n0.085482 0.368052 0.470425 O\n0.095186 0.089410 0.258193 O\n0.082883 0.146543 0.988327 O\n0.097574 0.448411 0.751151 O\n0.102052 0.147717 0.643158 O\n0.237779 0.929321 0.413883 O\n0.238366 0.633704 0.499710 O\n0.261235 0.648303 0.180670 O\n0.241705 0.558542 0.912395 O\n0.264239 0.310171 0.345587 O\n0.241413 0.873534 0.995040 O\n0.241480 0.866687 0.686056 O\n0.273955 0.181190 0.816606 O\n0.407310 0.365813 0.163806 O\n0.391456 0.818350 0.522425 O\n0.417702 0.127885 0.343256 O\n0.399188 0.698871 0.987812 O\n0.767868 0.359410 0.478362 O\n0.428266 0.135197 0.653884 O\n0.426218 0.366695 0.842929 O\n0.427522 0.070376 0.925530 O\n0.572468 0.911394 0.066828 O\n0.568294 0.611364 0.160123 O\n0.568504 0.854328 0.339568 O\n0.565280 0.851069 0.683971 O\n0.582415 0.550404 0.571912 O\n0.605664 0.297242 0.999765 O\n0.576986 0.628300 0.854104 O\n0.604467 0.180277 0.463760 O\n0.722079 0.791721 0.178632 O\n0.755505 0.118781 0.015559 O\n0.730447 0.685202 0.690396 O\n0.759047 0.415290 0.108315 O\n0.764926 0.127275 0.321496 O\n0.745823 0.067930 0.609792 O\n0.422983 0.437470 0.435665 O\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P",
"density": 3.3745883616340278,
"density_atomic": 0.07000267293615661,
"volume": 985.6766478464178,
"volume_molar": 8.602729735037796,
"formula_full": "Mo9 P12 O48",
"formula_reduced": "Mo3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -558.5830727700001,
"energy_per_atom": -8.095406851739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.78907277,
"band_gap": 1.1858999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9996015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.533000Z",
"spacegroup": 1
},
{
"id": "mp-757752",
"created_at": "2022-09-04T14:45:35.852052Z",
"structure_string": "Ho18 B8 O38\n1.0\n7.291190 0.000000 0.000000\n1.817209 9.145483 0.000000\n1.826390 2.074986 12.293772\nHo B O\n18 8 38\ndirect\n0.750768 0.005513 0.992762 Ho\n0.249232 0.994487 0.007238 Ho\n0.376089 0.893575 0.597274 Ho\n0.879969 0.887932 0.594466 Ho\n0.463952 0.840886 0.265878 Ho\n0.982796 0.840003 0.265408 Ho\n0.686157 0.518649 0.735887 Ho\n0.183804 0.534468 0.732802 Ho\n0.575832 0.646176 0.044504 Ho\n0.079345 0.644639 0.043940 Ho\n0.920655 0.355361 0.956060 Ho\n0.424168 0.353824 0.955496 Ho\n0.313843 0.481351 0.264113 Ho\n0.816196 0.465532 0.267198 Ho\n0.536048 0.159114 0.734122 Ho\n0.017204 0.159997 0.734592 Ho\n0.623911 0.106425 0.402726 Ho\n0.120031 0.112068 0.405534 Ho\n0.341498 0.816185 0.820500 B\n0.840521 0.813954 0.820310 B\n0.717632 0.657633 0.469240 B\n0.217338 0.648376 0.485344 B\n0.282368 0.342367 0.530760 B\n0.782662 0.351624 0.514656 B\n0.658502 0.183815 0.179500 B\n0.159479 0.186046 0.179690 B\n0.315854 0.965687 0.770690 O\n0.815237 0.965481 0.771487 O\n0.399054 0.971678 0.415517 O\n0.909463 0.967255 0.413722 O\n0.822801 0.777709 0.931227 O\n0.322565 0.777964 0.932263 O\n0.525093 0.881077 0.087262 O\n0.991078 0.880491 0.086757 O\n0.883598 0.710406 0.750284 O\n0.385429 0.711095 0.750848 O\n0.680476 0.707696 0.567664 O\n0.176679 0.732854 0.567464 O\n0.721636 0.741245 0.368029 O\n0.231516 0.698516 0.376881 O\n0.148565 0.495748 0.911644 O\n0.646921 0.499964 0.910904 O\n0.549051 0.605654 0.234490 O\n0.030966 0.605064 0.234333 O\n0.242193 0.496817 0.532237 O\n0.757807 0.503183 0.467763 O\n0.450949 0.394346 0.765510 O\n0.969034 0.394936 0.765667 O\n0.353079 0.500036 0.089096 O\n0.851435 0.504252 0.088356 O\n0.278364 0.258755 0.631971 O\n0.768484 0.301484 0.623119 O\n0.319524 0.292304 0.432336 O\n0.823321 0.267146 0.432536 O\n0.614571 0.288905 0.249152 O\n0.116402 0.289594 0.249716 O\n0.474907 0.118923 0.912738 O\n0.008922 0.119509 0.913243 O\n0.677435 0.222036 0.067737 O\n0.177199 0.222291 0.068773 O\n0.600946 0.028322 0.584483 O\n0.090537 0.032745 0.586278 O\n0.684146 0.034313 0.229310 O\n0.184763 0.034519 0.228513 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ho",
"B",
"O"
],
"chemical_system": "B-Ho-O",
"density": 7.4202888347691855,
"density_atomic": 0.07807100268475538,
"volume": 819.7665944989461,
"volume_molar": 7.713671597528899,
"formula_full": "Ho18 B8 O38",
"formula_reduced": "Ho9B4O19",
"formula_anonymous": "A4B9C19",
"energy": -558.6253351,
"energy_per_atom": -8.7285208609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.5193351,
"band_gap": 0.2656999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9939385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.670000Z",
"spacegroup": 2
},
{
"id": "mp-772323",
"created_at": "2022-09-04T14:42:58.728041Z",
"structure_string": "Li8 Cr16 O52\n1.0\n9.554128 0.000000 0.000000\n0.000000 8.751570 0.000000\n0.000000 3.539944 14.541103\nLi Cr O\n8 16 52\ndirect\n0.003788 0.951120 0.727462 Li\n0.496212 0.951120 0.227462 Li\n0.006474 0.566536 0.746398 Li\n0.506474 0.433464 0.753602 Li\n0.493526 0.566536 0.246398 Li\n0.993526 0.433464 0.253602 Li\n0.503788 0.048880 0.772538 Li\n0.996212 0.048880 0.272538 Li\n0.754197 0.864258 0.935898 Cr\n0.745803 0.864258 0.435898 Cr\n0.708693 0.785761 0.661213 Cr\n0.277446 0.721823 0.840925 Cr\n0.791307 0.785761 0.161213 Cr\n0.222554 0.721823 0.340925 Cr\n0.741103 0.482675 0.933823 Cr\n0.241103 0.517325 0.566177 Cr\n0.758897 0.482675 0.433823 Cr\n0.258897 0.517325 0.066177 Cr\n0.777446 0.278177 0.659075 Cr\n0.208693 0.214239 0.838787 Cr\n0.722554 0.278177 0.159075 Cr\n0.291307 0.214239 0.338787 Cr\n0.254197 0.135742 0.564102 Cr\n0.245803 0.135742 0.064102 Cr\n0.626442 0.982702 0.901118 O\n0.878850 0.899159 0.862002 O\n0.352036 0.889815 0.836022 O\n0.617333 0.877197 0.723718 O\n0.873558 0.982702 0.401118 O\n0.683533 0.886785 0.540297 O\n0.875121 0.777435 0.690279 O\n0.131399 0.748205 0.780993 O\n0.621150 0.899159 0.362002 O\n0.691523 0.669724 0.949027 O\n0.147964 0.889815 0.336022 O\n0.226335 0.638713 0.960532 O\n0.882667 0.877197 0.223718 O\n0.384440 0.607109 0.803940 O\n0.816467 0.886785 0.040297 O\n0.624879 0.777435 0.190279 O\n0.368601 0.748205 0.280993 O\n0.651241 0.607198 0.675537 O\n0.808477 0.669724 0.449027 O\n0.115726 0.582888 0.618613 O\n0.880212 0.502228 0.872318 O\n0.273665 0.638713 0.460532 O\n0.380212 0.497772 0.627682 O\n0.615726 0.417112 0.881387 O\n0.115560 0.607109 0.303940 O\n0.151241 0.392802 0.824463 O\n0.848759 0.607198 0.175537 O\n0.884440 0.392891 0.696060 O\n0.384274 0.582888 0.118613 O\n0.619788 0.502228 0.372318 O\n0.726335 0.361287 0.539468 O\n0.119788 0.497772 0.127682 O\n0.884274 0.417112 0.381387 O\n0.191523 0.330276 0.550973 O\n0.348759 0.392802 0.324463 O\n0.631399 0.251795 0.719007 O\n0.375121 0.222565 0.809721 O\n0.183533 0.113215 0.959703 O\n0.615560 0.392891 0.196060 O\n0.117333 0.122803 0.776282 O\n0.773665 0.361287 0.039468 O\n0.852036 0.110185 0.663978 O\n0.308477 0.330276 0.050973 O\n0.378850 0.100841 0.637998 O\n0.868601 0.251795 0.219007 O\n0.124879 0.222565 0.309721 O\n0.316467 0.113215 0.459703 O\n0.126442 0.017298 0.598882 O\n0.382667 0.122803 0.276282 O\n0.647964 0.110185 0.163978 O\n0.121150 0.100841 0.137998 O\n0.373558 0.017298 0.098882 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.348336518205543,
"density_atomic": 0.06250851985234585,
"volume": 1215.8342603459973,
"volume_molar": 9.634111916623793,
"formula_full": "Li8 Cr16 O52",
"formula_reduced": "Li2Cr4O13",
"formula_anonymous": "A2B4C13",
"energy": -558.63138996,
"energy_per_atom": -7.350413025789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.92338996,
"band_gap": 1.5055,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0987592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.061000Z",
"spacegroup": 14
},
{
"id": "mp-8614",
"created_at": "2022-09-04T14:41:12.084920Z",
"structure_string": "K18 Nd6 Si12 O42\n1.0\n5.081621 -8.801626 0.000000\n5.081621 8.801626 0.000000\n0.000000 0.000000 14.739578\nK Nd Si O\n18 6 12 42\ndirect\n0.330626 0.000000 0.410559 K\n0.000000 0.330626 0.410559 K\n0.669374 0.669374 0.410559 K\n0.330626 0.330626 0.910559 K\n0.669374 0.669374 0.089441 K\n0.669374 0.000000 0.910559 K\n0.000000 0.669374 0.910559 K\n0.000000 0.669374 0.589441 K\n0.669374 0.000000 0.589441 K\n0.330626 0.000000 0.089441 K\n0.000000 0.330626 0.089441 K\n0.330626 0.330626 0.589441 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.333333 0.666667 0.750000 K\n0.666667 0.333333 0.250000 K\n0.666667 0.333333 0.500000 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.750000 Nd\n0.000000 0.000000 0.250000 Nd\n0.660003 0.000000 0.356286 Si\n0.000000 0.660003 0.356286 Si\n0.339997 0.339997 0.356286 Si\n0.660003 0.660003 0.856286 Si\n0.339997 0.339997 0.143714 Si\n0.339997 0.000000 0.856286 Si\n0.000000 0.339997 0.856286 Si\n0.000000 0.339997 0.643714 Si\n0.339997 0.000000 0.643714 Si\n0.660003 0.000000 0.143714 Si\n0.000000 0.660003 0.143714 Si\n0.660003 0.660003 0.643714 Si\n0.321577 0.474319 0.094293 O\n0.525681 0.847259 0.094293 O\n0.152741 0.678423 0.094293 O\n0.847259 0.321577 0.594293 O\n0.678423 0.152741 0.405707 O\n0.678423 0.525681 0.594293 O\n0.474319 0.152741 0.594293 O\n0.525681 0.678423 0.905707 O\n0.152741 0.474319 0.905707 O\n0.847259 0.525681 0.405707 O\n0.474319 0.321577 0.405707 O\n0.321577 0.847259 0.905707 O\n0.678423 0.525681 0.905707 O\n0.474319 0.152741 0.905707 O\n0.847259 0.321577 0.905707 O\n0.152741 0.678423 0.405707 O\n0.321577 0.847259 0.594293 O\n0.321577 0.474319 0.405707 O\n0.525681 0.847259 0.405707 O\n0.474319 0.321577 0.094293 O\n0.847259 0.525681 0.094293 O\n0.152741 0.474319 0.594293 O\n0.525681 0.678423 0.594293 O\n0.678423 0.152741 0.094293 O\n0.401078 0.401078 0.250000 O\n0.000000 0.401078 0.750000 O\n0.401078 0.000000 0.750000 O\n0.598922 0.000000 0.250000 O\n0.000000 0.598922 0.250000 O\n0.598922 0.598922 0.750000 O\n0.178779 0.000000 0.855078 O\n0.000000 0.178779 0.855078 O\n0.821221 0.821221 0.855078 O\n0.178779 0.178779 0.355078 O\n0.821221 0.821221 0.644922 O\n0.821221 0.000000 0.355078 O\n0.178779 0.178779 0.144922 O\n0.000000 0.178779 0.644922 O\n0.178779 0.000000 0.644922 O\n0.821221 0.000000 0.144922 O\n0.000000 0.821221 0.144922 O\n0.000000 0.821221 0.355078 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"K",
"Nd",
"Si",
"O"
],
"chemical_system": "K-Nd-O-Si",
"density": 3.247051778451326,
"density_atomic": 0.059158121591877506,
"volume": 1318.500281974969,
"volume_molar": 10.179736269426865,
"formula_full": "K18 Nd6 Si12 O42",
"formula_reduced": "K3NdSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -558.6325004500001,
"energy_per_atom": -7.1619551339743595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.77850045,
"band_gap": 4.0789,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1808793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.438000Z",
"spacegroup": 193
},
{
"id": "mp-757899",
"created_at": "2022-09-04T14:39:17.439841Z",
"structure_string": "Li12 Sn8 P12 O48\n1.0\n9.129663 0.000000 0.000000\n0.000000 8.941123 0.000000\n0.000000 8.419282 13.128792\nLi Sn P O\n12 8 12 48\ndirect\n0.075249 0.201432 0.712162 Li\n0.776880 0.607241 0.174403 Li\n0.745779 0.997638 0.807144 Li\n0.276880 0.392759 0.325597 Li\n0.245779 0.002362 0.692856 Li\n0.575249 0.798568 0.787838 Li\n0.424751 0.201432 0.212162 Li\n0.723120 0.607241 0.674403 Li\n0.754221 0.997638 0.307144 Li\n0.254221 0.002362 0.192856 Li\n0.223120 0.392759 0.825597 Li\n0.924751 0.798568 0.287838 Li\n0.050738 0.824825 0.912772 Sn\n0.441873 0.648968 0.104995 Sn\n0.941873 0.351032 0.395005 Sn\n0.550738 0.175175 0.587228 Sn\n0.449262 0.824825 0.412772 Sn\n0.058127 0.648968 0.604995 Sn\n0.949262 0.175175 0.087228 Sn\n0.558127 0.351032 0.895005 Sn\n0.235348 0.422767 0.510050 P\n0.093336 0.712587 0.170169 P\n0.401851 0.031740 0.860615 P\n0.593336 0.287413 0.329831 P\n0.901851 0.968260 0.639385 P\n0.735348 0.577233 0.989950 P\n0.264652 0.422767 0.010050 P\n0.098149 0.031740 0.360615 P\n0.406664 0.712587 0.670169 P\n0.598149 0.968260 0.139385 P\n0.906664 0.287413 0.829831 P\n0.764652 0.577233 0.489950 P\n0.871176 0.545824 0.421719 O\n0.651025 0.431492 0.546132 O\n0.577414 0.788706 0.143730 O\n0.894352 0.151618 0.799446 O\n0.305296 0.239913 0.581245 O\n0.147298 0.415166 0.425624 O\n0.031090 0.787610 0.063779 O\n0.369049 0.875854 0.975221 O\n0.245105 0.617043 0.185752 O\n0.261248 0.061661 0.799176 O\n0.975574 0.570929 0.243881 O\n0.536036 0.986977 0.820399 O\n0.475574 0.429071 0.256119 O\n0.036036 0.013023 0.679601 O\n0.761248 0.938339 0.700824 O\n0.745105 0.382957 0.314248 O\n0.531090 0.212390 0.436221 O\n0.869049 0.124146 0.524779 O\n0.647298 0.584834 0.074376 O\n0.805296 0.760087 0.918755 O\n0.077414 0.211294 0.356270 O\n0.394352 0.848382 0.700554 O\n0.371176 0.454176 0.078281 O\n0.151025 0.568508 0.953868 O\n0.628824 0.545824 0.921719 O\n0.848975 0.431492 0.046132 O\n0.605648 0.151618 0.299446 O\n0.922586 0.788706 0.643730 O\n0.194704 0.239913 0.081245 O\n0.352702 0.415166 0.925624 O\n0.130951 0.875854 0.475221 O\n0.468910 0.787610 0.563779 O\n0.238752 0.061661 0.299176 O\n0.254895 0.617043 0.685752 O\n0.963964 0.986977 0.320399 O\n0.524426 0.570929 0.743881 O\n0.463964 0.013023 0.179601 O\n0.024426 0.429071 0.756119 O\n0.738752 0.938339 0.200824 O\n0.754895 0.382957 0.814248 O\n0.630951 0.124146 0.024779 O\n0.968910 0.212390 0.936221 O\n0.694704 0.760087 0.418755 O\n0.852702 0.584834 0.574376 O\n0.422586 0.211294 0.856270 O\n0.105648 0.848382 0.200554 O\n0.348975 0.568508 0.453868 O\n0.128824 0.454176 0.578281 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.366378577282147,
"density_atomic": 0.07464803893158628,
"volume": 1071.695936624922,
"volume_molar": 8.06737972784415,
"formula_full": "Li12 Sn8 P12 O48",
"formula_reduced": "Li3Sn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -558.63306426,
"energy_per_atom": -6.982913303249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.65706426,
"band_gap": 1.9352,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.482000Z",
"spacegroup": 14
},
{
"id": "mp-1214178",
"created_at": "2022-09-04T14:42:52.216591Z",
"structure_string": "Ca4 Fe8 P12 O48\n1.0\n20.177256 0.000000 0.000000\n0.000000 6.475598 0.000000\n0.000000 6.278617 6.531513\nCa Fe P O\n4 8 12 48\ndirect\n0.923638 0.291131 0.069330 Ca\n0.076362 0.708869 0.930670 Ca\n0.423638 0.708869 0.430670 Ca\n0.576362 0.291131 0.569330 Ca\n0.788588 0.848726 0.092213 Fe\n0.211412 0.151274 0.907787 Fe\n0.288588 0.151274 0.407787 Fe\n0.711412 0.848726 0.592213 Fe\n0.595534 0.179413 0.222536 Fe\n0.404466 0.820587 0.777464 Fe\n0.095534 0.820587 0.277464 Fe\n0.904466 0.179413 0.722536 Fe\n0.620082 0.810956 0.106445 P\n0.379918 0.189044 0.893555 P\n0.120082 0.189044 0.393555 P\n0.879918 0.810956 0.606445 P\n0.752971 0.355805 0.088684 P\n0.247029 0.644195 0.911316 P\n0.252971 0.644195 0.411316 P\n0.747029 0.355805 0.588684 P\n0.947920 0.665018 0.217552 P\n0.052080 0.334982 0.782448 P\n0.447920 0.334982 0.282448 P\n0.552080 0.665018 0.717552 P\n0.999020 0.846385 0.217748 O\n0.000980 0.153615 0.782252 O\n0.499020 0.153615 0.282252 O\n0.500980 0.846385 0.717748 O\n0.977485 0.545447 0.134414 O\n0.022515 0.454553 0.865586 O\n0.477485 0.454553 0.365586 O\n0.522515 0.545447 0.634414 O\n0.797886 0.505730 0.128942 O\n0.202114 0.494270 0.871058 O\n0.297886 0.494270 0.371058 O\n0.702114 0.505730 0.628942 O\n0.200439 0.849384 0.236018 O\n0.799561 0.150616 0.763982 O\n0.700439 0.150616 0.263982 O\n0.299561 0.849384 0.736018 O\n0.924359 0.985595 0.418314 O\n0.075641 0.014405 0.581686 O\n0.424359 0.014405 0.081686 O\n0.575641 0.985595 0.918314 O\n0.600090 0.834199 0.261092 O\n0.399910 0.165801 0.738908 O\n0.100090 0.165801 0.238908 O\n0.899910 0.834199 0.761092 O\n0.785641 0.581984 0.390034 O\n0.214359 0.418016 0.609966 O\n0.285641 0.418016 0.109966 O\n0.714359 0.581984 0.890034 O\n0.300242 0.821594 0.422833 O\n0.699758 0.178406 0.577167 O\n0.800242 0.178406 0.077167 O\n0.199758 0.821594 0.922833 O\n0.608525 0.488482 0.226718 O\n0.391475 0.511518 0.773282 O\n0.108525 0.511518 0.273282 O\n0.891475 0.488482 0.726718 O\n0.891961 0.892748 0.061769 O\n0.108039 0.107252 0.938231 O\n0.391961 0.107252 0.438231 O\n0.608039 0.892748 0.561769 O\n0.917235 0.435727 0.430269 O\n0.082765 0.564273 0.569731 O\n0.417235 0.564273 0.069731 O\n0.582765 0.435727 0.930269 O\n0.693336 0.892045 0.047237 O\n0.306664 0.107955 0.952763 O\n0.193336 0.107955 0.452763 O\n0.806664 0.892045 0.547237 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-O-P",
"density": 3.398745808599604,
"density_atomic": 0.08436779843782295,
"volume": 853.406173127325,
"volume_molar": 7.1379612500356675,
"formula_full": "Ca4 Fe8 P12 O48",
"formula_reduced": "CaFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -558.64492782,
"energy_per_atom": -7.758957330833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.62092782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0097322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.623000Z",
"spacegroup": 14
}
]
}