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=volume&page=12129",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12127",
"results": [
{
"id": "mp-1222256",
"created_at": "2022-09-04T14:42:12.139567Z",
"structure_string": "Rb30 Mo18 O18 F84\n1.0\n0.000019 0.000007 -8.314811\n-10.404470 -18.021223 0.000039\n-10.404431 18.021200 0.000008\nRb Mo O F\n30 18 18 84\ndirect\n0.999998 0.999998 0.657008 Rb\n0.000007 0.342994 0.342996 Rb\n0.999997 0.657004 0.999995 Rb\n0.000002 0.000002 0.342992 Rb\n0.999993 0.657006 0.657004 Rb\n0.000003 0.342996 0.000005 Rb\n0.499995 0.000003 0.675036 Rb\n0.500004 0.324969 0.324971 Rb\n0.499991 0.675026 0.999991 Rb\n0.500005 0.999997 0.324964 Rb\n0.499996 0.675031 0.675029 Rb\n0.500009 0.324974 0.000009 Rb\n0.736291 0.092170 0.907829 Rb\n0.736289 0.092175 0.184351 Rb\n0.736291 0.815649 0.907829 Rb\n0.263709 0.907830 0.092171 Rb\n0.263711 0.907825 0.815649 Rb\n0.263709 0.184351 0.092171 Rb\n0.794953 0.741929 0.483879 Rb\n0.794977 0.516122 0.258061 Rb\n0.794952 0.741933 0.258050 Rb\n0.205047 0.258071 0.516121 Rb\n0.205023 0.483878 0.741939 Rb\n0.205048 0.258067 0.741950 Rb\n0.250138 0.852173 0.426086 Rb\n0.250123 0.573916 0.426075 Rb\n0.250105 0.573920 0.147843 Rb\n0.749862 0.147827 0.573914 Rb\n0.749877 0.426084 0.573925 Rb\n0.749895 0.426080 0.852157 Rb\n0.789606 0.536768 0.463227 Mo\n0.789615 0.536769 0.073541 Mo\n0.789619 0.926453 0.463227 Mo\n0.210394 0.463232 0.536773 Mo\n0.210385 0.463231 0.926459 Mo\n0.210381 0.073547 0.536773 Mo\n0.748672 0.861637 0.723263 Mo\n0.748667 0.276735 0.138376 Mo\n0.748675 0.861625 0.138363 Mo\n0.251328 0.138363 0.276737 Mo\n0.251333 0.723265 0.861624 Mo\n0.251325 0.138375 0.861637 Mo\n0.307802 0.795727 0.591460 Mo\n0.307805 0.408537 0.204271 Mo\n0.307803 0.795728 0.204268 Mo\n0.692198 0.204273 0.408540 Mo\n0.692195 0.591463 0.795729 Mo\n0.692197 0.204272 0.795732 Mo\n0.149862 0.764924 0.529840 O\n0.149857 0.470155 0.235081 O\n0.149860 0.764921 0.235078 O\n0.850138 0.235076 0.470160 O\n0.850143 0.529845 0.764919 O\n0.850140 0.235079 0.764922 O\n0.934525 0.882458 0.764883 O\n0.934526 0.235109 0.117569 O\n0.934529 0.882427 0.117545 O\n0.065475 0.117542 0.235117 O\n0.065474 0.764891 0.882431 O\n0.065471 0.117573 0.882455 O\n0.631961 0.567410 0.432587 O\n0.631954 0.567414 0.134826 O\n0.631960 0.865170 0.432584 O\n0.368039 0.432590 0.567413 O\n0.368046 0.432586 0.865174 O\n0.368040 0.134830 0.567416 O\n0.231350 0.763742 0.662407 F\n0.231363 0.337585 0.101337 F\n0.231361 0.898661 0.236248 F\n0.231369 0.763747 0.101334 F\n0.231373 0.898661 0.662414 F\n0.231366 0.337585 0.236253 F\n0.768650 0.236258 0.337593 F\n0.768637 0.662415 0.898663 F\n0.768639 0.101339 0.763752 F\n0.768631 0.236253 0.898666 F\n0.768627 0.101339 0.337586 F\n0.768634 0.662415 0.763747 F\n0.929179 0.495724 0.373479 F\n0.929172 0.626522 0.122249 F\n0.929177 0.877742 0.504266 F\n0.929181 0.495731 0.122251 F\n0.929181 0.877745 0.373478 F\n0.929176 0.626518 0.504268 F\n0.070821 0.504276 0.626521 F\n0.070828 0.373478 0.877751 F\n0.070823 0.122258 0.495734 F\n0.070819 0.504269 0.877749 F\n0.070819 0.122255 0.626522 F\n0.070824 0.373482 0.495732 F\n0.507165 0.835286 0.670592 F\n0.507167 0.329405 0.164701 F\n0.507173 0.835301 0.164712 F\n0.492835 0.164714 0.329408 F\n0.492833 0.670595 0.835299 F\n0.492827 0.164699 0.835288 F\n0.719280 0.434108 0.434120 F\n0.719279 0.565877 -0.000009 F\n0.719282 0.000003 0.565888 F\n0.719283 0.434109 -0.000008 F\n0.719285 0.000004 0.434118 F\n0.719277 0.565880 0.565889 F\n0.280720 0.565892 0.565880 F\n0.280721 0.434123 0.000009 F\n0.280718 -0.000003 0.434112 F\n0.280717 0.565891 0.000008 F\n0.280715 -0.000004 0.565882 F\n0.280723 0.434120 0.434111 F\n0.783414 0.756016 0.646896 F\n0.783422 0.353100 0.109125 F\n0.783422 0.890880 0.243983 F\n0.783386 0.756002 0.109106 F\n0.783381 0.890891 0.646896 F\n0.783383 0.353095 0.244001 F\n0.216586 0.243984 0.353104 F\n0.216578 0.646900 0.890875 F\n0.216578 0.109120 0.756017 F\n0.216614 0.243998 0.890894 F\n0.216619 0.109109 0.353104 F\n0.216617 0.646905 0.755999 F\n0.000000 0.500000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.439747 0.703899 0.541716 F\n0.439748 0.458281 0.162187 F\n0.439749 0.837816 0.296097 F\n0.439752 0.703901 0.162181 F\n0.439758 0.837812 0.541721 F\n0.439750 0.458280 0.296099 F\n0.560253 0.296101 0.458284 F\n0.560252 0.541719 0.837813 F\n0.560251 0.162184 0.703903 F\n0.560248 0.296099 0.837819 F\n0.560242 0.162188 0.458279 F\n0.560250 0.541720 0.703901 F\n0.641606 0.826592 0.785389 F\n0.641598 0.214613 0.041205 F\n0.641609 0.958797 0.173414 F\n0.641559 0.826584 0.041203 F\n0.641555 0.958798 0.785381 F\n0.641558 0.214613 0.173416 F\n0.358394 0.173408 0.214611 F\n0.358402 0.785387 0.958795 F\n0.358391 0.041203 0.826586 F\n0.358441 0.173416 0.958797 F\n0.358445 0.041202 0.214619 F\n0.358442 0.785387 0.826584 F\n0.875352 0.666620 0.333307 F\n0.124648 0.333380 0.666693 F\n",
"nsites": 150,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Rb",
"density": 3.2884187907831555,
"density_atomic": 0.048106720277791434,
"volume": 3118.067478594,
"volume_molar": 12.518294170180903,
"formula_full": "Rb30 Mo18 O18 F84",
"formula_reduced": "Rb5Mo3O3F14",
"formula_anonymous": "A3B3C5D14",
"energy": -898.38663151,
"energy_per_atom": -5.9892442100666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -789.5766315099999,
"band_gap": 1.1774,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 17.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.139000Z",
"spacegroup": 164
},
{
"id": "mp-735129",
"created_at": "2022-09-04T14:42:09.333546Z",
"structure_string": "Yb8 P24 O136\n1.0\n10.135589 0.000000 0.000000\n0.000000 15.548147 0.000000\n0.000000 0.000000 19.808838\nYb P O\n8 24 136\ndirect\n0.092598 0.880683 0.509429 Yb\n0.592598 0.619317 0.490571 Yb\n0.907402 0.380683 0.990571 Yb\n0.407402 0.119317 0.009429 Yb\n0.154769 0.559494 0.211942 Yb\n0.654769 0.940506 0.788058 Yb\n0.845231 0.059494 0.288058 Yb\n0.345231 0.440506 0.711942 Yb\n0.859667 0.850135 0.640428 P\n0.359667 0.649865 0.359572 P\n0.140333 0.350135 0.859572 P\n0.640333 0.149865 0.140428 P\n0.876994 0.707313 0.549417 P\n0.376994 0.792687 0.450583 P\n0.123006 0.207313 0.950583 P\n0.623006 0.292687 0.049417 P\n0.806839 0.540568 0.612060 P\n0.306839 0.959432 0.387940 P\n0.193161 0.040568 0.887940 P\n0.693161 0.459432 0.112060 P\n0.566176 0.616917 0.665811 P\n0.066176 0.883083 0.334189 P\n0.433824 0.116917 0.834189 P\n0.933824 0.383083 0.165811 P\n0.624528 0.719830 0.791420 P\n0.124528 0.780170 0.208580 P\n0.375472 0.219830 0.708580 P\n0.875472 0.280170 0.291420 P\n0.900043 0.793087 0.787515 P\n0.400043 0.706913 0.212485 P\n0.099957 0.293087 0.712485 P\n0.599957 0.206913 0.287515 P\n0.793113 0.773332 0.602313 O\n0.293113 0.726668 0.397687 O\n0.206887 0.273332 0.897687 O\n0.706887 0.226668 0.102313 O\n0.900351 0.625418 0.597057 O\n0.400351 0.874582 0.402943 O\n0.099649 0.125418 0.902943 O\n0.599649 0.374582 0.097057 O\n0.713525 0.577630 0.672667 O\n0.213525 0.922370 0.327333 O\n0.286475 0.077630 0.827333 O\n0.786475 0.422370 0.172667 O\n0.575134 0.699424 0.715225 O\n0.075134 0.800576 0.284775 O\n0.424866 0.199424 0.784775 O\n0.924866 0.300576 0.215225 O\n0.784563 0.720389 0.782697 O\n0.284563 0.779611 0.217303 O\n0.215437 0.220389 0.717303 O\n0.715437 0.279611 0.282697 O\n0.926608 0.813385 0.704463 O\n0.426608 0.686615 0.295537 O\n0.073392 0.313385 0.795537 O\n0.573392 0.186615 0.204463 O\n0.940852 0.909481 0.599527 O\n0.440852 0.590519 0.400473 O\n0.059148 0.409481 0.900473 O\n0.559148 0.090519 0.099527 O\n0.720238 0.894554 0.673118 O\n0.220238 0.605446 0.326882 O\n0.279762 0.394554 0.826882 O\n0.779762 0.105446 0.173118 O\n0.007239 0.748982 0.536878 O\n0.507239 0.751018 0.463122 O\n0.992761 0.248982 0.963122 O\n0.492761 0.251018 0.036878 O\n0.783611 0.688688 0.493439 O\n0.283611 0.811312 0.506561 O\n0.216389 0.188688 0.006561 O\n0.716389 0.311312 0.993439 O\n0.896438 0.473850 0.640938 O\n0.396438 0.026150 0.359062 O\n0.103562 0.973850 0.859062 O\n0.603562 0.526150 0.140938 O\n0.722168 0.522151 0.551114 O\n0.222168 0.977849 0.448886 O\n0.277832 0.022151 0.948886 O\n0.777832 0.477849 0.051114 O\n0.469870 0.552294 0.693127 O\n0.969870 0.947706 0.306873 O\n0.530130 0.052294 0.806873 O\n0.030130 0.447706 0.193127 O\n0.541469 0.652019 0.596440 O\n0.041469 0.847981 0.403560 O\n0.458531 0.152019 0.903560 O\n0.958531 0.347981 0.096440 O\n0.576921 0.809747 0.806477 O\n0.076921 0.690253 0.193523 O\n0.423079 0.309747 0.693523 O\n0.923079 0.190253 0.306477 O\n0.587333 0.646464 0.836877 O\n0.087333 0.853536 0.163123 O\n0.412667 0.146464 0.663123 O\n0.912667 0.353536 0.336877 O\n0.842997 0.875339 0.814409 O\n0.342997 0.624661 0.185591 O\n0.157003 0.375339 0.685591 O\n0.657003 0.124661 0.314409 O\n0.022449 0.752065 0.811495 O\n0.522449 0.747935 0.188505 O\n0.977551 0.252065 0.688505 O\n0.477551 0.247935 0.311495 O\n0.963179 0.582474 0.915165 O\n0.463179 0.917526 0.084835 O\n0.036821 0.082474 0.584835 O\n0.536821 0.417526 0.415165 O\n0.342819 0.520151 0.532663 O\n0.842819 0.979849 0.467337 O\n0.657181 0.020151 0.967337 O\n0.157181 0.479849 0.032663 O\n0.340148 0.920184 0.617549 O\n0.840148 0.579816 0.382451 O\n0.659852 0.420184 0.882451 O\n0.159852 0.079816 0.117549 O\n0.329391 0.887270 0.751007 O\n0.829391 0.612730 0.248993 O\n0.670609 0.387270 0.748993 O\n0.170609 0.112730 0.251007 O\n0.286746 0.483572 0.825593 O\n0.786746 0.016428 0.174407 O\n0.713254 0.983572 0.674407 O\n0.213254 0.516428 0.325593 O\n0.634652 0.953494 0.935365 O\n0.134652 0.546506 0.064635 O\n0.365348 0.453494 0.564635 O\n0.865348 0.046506 0.435365 O\n0.169544 0.596009 0.674998 O\n0.669544 0.903991 0.325002 O\n0.830456 0.096009 0.825002 O\n0.330456 0.403991 0.174998 O\n0.203159 0.649649 0.632720 O\n0.703159 0.850351 0.367280 O\n0.796841 0.149649 0.867280 O\n0.296841 0.350351 0.132720 O\n0.577581 0.008167 0.536095 O\n0.077581 0.491833 0.463905 O\n0.422419 0.508167 0.963905 O\n0.922419 0.991833 0.036095 O\n0.901512 0.524942 0.818721 O\n0.401512 0.975058 0.181279 O\n0.098488 0.024942 0.681279 O\n0.598488 0.475058 0.318721 O\n0.445853 0.884140 0.607622 O\n0.945853 0.615860 0.392378 O\n0.554147 0.384140 0.892378 O\n0.054147 0.115860 0.107622 O\n0.966232 0.931776 0.002876 O\n0.466232 0.568224 0.997124 O\n0.033768 0.431776 0.497124 O\n0.533768 0.068224 0.502876 O\n0.975285 0.578141 0.850467 O\n0.475285 0.921859 0.149533 O\n0.024715 0.078141 0.649533 O\n0.524715 0.421859 0.350467 O\n0.674734 0.685701 0.947586 O\n0.174734 0.814299 0.052414 O\n0.325266 0.185701 0.552414 O\n0.825266 0.314299 0.447586 O\n0.712205 0.759056 0.955513 O\n0.212205 0.740944 0.044487 O\n0.287795 0.259056 0.544487 O\n0.787795 0.240944 0.455513 O\n0.275305 0.817713 0.758799 O\n0.775305 0.682287 0.241201 O\n0.724695 0.317713 0.741201 O\n0.224695 0.182287 0.258799 O\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Yb",
"P",
"O"
],
"chemical_system": "O-P-Yb",
"density": 2.289260649877245,
"density_atomic": 0.05381739249202587,
"volume": 3121.667405660588,
"volume_molar": 11.189952692138144,
"formula_full": "Yb8 P24 O136",
"formula_reduced": "YbP3O17",
"formula_anonymous": "AB3C17",
"energy": -1029.96498847,
"energy_per_atom": -6.130743978988095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.96498847,
"band_gap": 0.0893000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 48.6828098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.365000Z",
"spacegroup": 19
},
{
"id": "mp-684923",
"created_at": "2022-09-04T14:44:31.424457Z",
"structure_string": "Cu75 Se78\n1.0\n14.425585 -0.007231 0.000000\n-7.219050 12.483680 0.000000\n0.000000 0.000000 17.341735\nCu Se\n75 78\ndirect\n0.128467 0.948900 0.390449 Cu\n0.128467 0.948900 0.109551 Cu\n0.025413 0.589743 0.606551 Cu\n0.025413 0.589743 0.893449 Cu\n0.255883 0.896172 0.890636 Cu\n0.255883 0.896172 0.609364 Cu\n0.206543 0.722002 0.750000 Cu\n0.204124 0.718173 0.387306 Cu\n0.204124 0.718173 0.112694 Cu\n0.103803 0.359986 0.606491 Cu\n0.103803 0.359986 0.893509 Cu\n0.100286 0.360043 0.250000 Cu\n0.050514 0.178901 0.106652 Cu\n0.053541 0.178341 0.750000 Cu\n0.050514 0.178901 0.393348 Cu\n0.329386 0.668597 0.250000 Cu\n0.333292 0.666983 0.893526 Cu\n0.333292 0.666983 0.606474 Cu\n0.281392 0.486380 0.393119 Cu\n0.282213 0.487293 0.750000 Cu\n0.281392 0.486380 0.106881 Cu\n0.563730 0.974443 0.606393 Cu\n0.563730 0.974443 0.893607 Cu\n0.561983 0.975333 0.250000 Cu\n0.512849 0.794767 0.750000 Cu\n0.513236 0.795815 0.106843 Cu\n0.513236 0.795815 0.393157 Cu\n0.177588 0.124443 0.250000 Cu\n0.179392 0.128175 0.609469 Cu\n0.179392 0.128175 0.890531 Cu\n0.410515 0.435903 0.250000 Cu\n0.410545 0.435774 0.606562 Cu\n0.410545 0.435774 0.893438 Cu\n0.359529 0.255741 0.106740 Cu\n0.355214 0.253780 0.750000 Cu\n0.359529 0.255741 0.393260 Cu\n0.640475 0.743693 0.606572 Cu\n0.640475 0.743693 0.893428 Cu\n0.641745 0.743709 0.250000 Cu\n0.589379 0.564365 0.393273 Cu\n0.589542 0.564087 0.750000 Cu\n0.589379 0.564365 0.106727 Cu\n0.820751 0.871636 0.106570 Cu\n0.820751 0.871636 0.393430 Cu\n0.823160 0.870466 0.750000 Cu\n0.485706 0.200637 0.250000 Cu\n0.485917 0.204011 0.893289 Cu\n0.485917 0.204011 0.606711 Cu\n0.435644 0.025136 0.390575 Cu\n0.435644 0.025136 0.109425 Cu\n0.432648 0.023381 0.750000 Cu\n0.718315 0.513739 0.893478 Cu\n0.721338 0.514725 0.250000 Cu\n0.718315 0.513739 0.606522 Cu\n0.667064 0.333593 0.393156 Cu\n0.667064 0.333593 0.106844 Cu\n0.666839 0.333853 0.750000 Cu\n0.950657 0.819625 0.250000 Cu\n0.949509 0.820634 0.609398 Cu\n0.949509 0.820634 0.890602 Cu\n0.898524 0.644389 0.750000 Cu\n0.897109 0.640682 0.390578 Cu\n0.897109 0.640682 0.109422 Cu\n0.795615 0.282029 0.606589 Cu\n0.795615 0.282029 0.893411 Cu\n0.798837 0.284766 0.250000 Cu\n0.743804 0.103753 0.393384 Cu\n0.743804 0.103753 0.106616 Cu\n0.743283 0.102357 0.750000 Cu\n0.974716 0.410198 0.750000 Cu\n0.974954 0.410819 0.109486 Cu\n0.974954 0.410819 0.390514 Cu\n0.872000 0.050933 0.606734 Cu\n0.872000 0.050933 0.893266 Cu\n0.871664 0.051266 0.250000 Cu\n0.131630 0.946565 0.250000 Se\n0.076232 0.769145 0.070788 Se\n0.076232 0.769145 0.429212 Se\n0.076845 0.769255 0.568936 Se\n0.076845 0.769255 0.931064 Se\n0.025878 0.589732 0.750000 Se\n0.251406 0.899731 0.750000 Se\n0.203048 0.718963 0.250000 Se\n0.154097 0.539785 0.428886 Se\n0.154097 0.539785 0.071114 Se\n0.153709 0.538771 0.568558 Se\n0.153709 0.538771 0.931442 Se\n0.102443 0.358149 0.750000 Se\n0.384124 0.846386 0.931284 Se\n0.051863 0.180262 0.250000 Se\n0.384124 0.846386 0.568716 Se\n0.383307 0.845378 0.429096 Se\n0.383307 0.845378 0.070904 Se\n0.000643 0.999781 0.069298 Se\n0.000312 0.999718 0.570280 Se\n0.332661 0.666802 0.750000 Se\n0.282920 0.488020 0.250000 Se\n0.563254 0.974469 0.750000 Se\n0.230900 0.307006 0.569947 Se\n0.230900 0.307006 0.930053 Se\n0.230954 0.307029 0.069769 Se\n0.230954 0.307029 0.430231 Se\n0.513135 0.794580 0.250000 Se\n0.177205 0.120894 0.750000 Se\n0.461189 0.615173 0.569748 Se\n0.461189 0.615173 0.930252 Se\n0.461317 0.615589 0.069909 Se\n0.461317 0.615589 0.430091 Se\n0.410004 0.435087 0.750000 Se\n0.692262 0.923595 0.569712 Se\n0.692262 0.923595 0.930288 Se\n0.358704 0.256091 0.250000 Se\n0.693303 0.923986 0.429918 Se\n0.693303 0.923986 0.070082 Se\n0.306149 0.075393 0.930066 Se\n0.306149 0.075393 0.569934 Se\n0.641635 0.743871 0.750000 Se\n0.307511 0.076033 0.430325 Se\n0.307511 0.076033 0.069675 Se\n0.590726 0.563895 0.250000 Se\n0.538862 0.384369 0.930044 Se\n0.538862 0.384369 0.569956 Se\n0.538764 0.384625 0.069641 Se\n0.538764 0.384625 0.430359 Se\n0.821725 0.871704 0.250000 Se\n0.487347 0.205538 0.750000 Se\n0.769828 0.693649 0.569886 Se\n0.769828 0.693649 0.930114 Se\n0.769357 0.691785 0.430306 Se\n0.769357 0.691785 0.069694 Se\n0.428144 0.019327 0.250000 Se\n0.718788 0.513578 0.750000 Se\n0.665586 0.332196 0.250000 Se\n0.615341 0.154467 0.569773 Se\n0.615341 0.154467 0.930227 Se\n0.614364 0.153678 0.430192 Se\n0.956070 0.825503 0.750000 Se\n0.614364 0.153678 0.069808 Se\n0.901381 0.639881 0.250000 Se\n0.846560 0.461676 0.070403 Se\n0.846560 0.461676 0.429597 Se\n0.845966 0.461444 0.930799 Se\n0.845966 0.461444 0.569201 Se\n0.794821 0.282239 0.750000 Se\n0.743204 0.102982 0.250000 Se\n0.977183 0.418036 0.250000 Se\n0.923611 0.231924 0.069989 Se\n0.923611 0.231924 0.430011 Se\n0.924024 0.230721 0.569677 Se\n0.924024 0.230721 0.930323 Se\n0.871484 0.051006 0.750000 Se\n0.000643 0.999781 0.430702 Se\n0.000312 0.999718 0.929720 Se\n",
"nsites": 153,
"nelements": 2,
"elements": [
"Cu",
"Se"
],
"chemical_system": "Cu-Se",
"density": 5.8106014059803615,
"density_atomic": 0.049005940738771354,
"volume": 3122.070461121729,
"volume_molar": 12.28859331994324,
"formula_full": "Cu75 Se78",
"formula_reduced": "Cu25Se26",
"formula_anonymous": "A25B26",
"energy": -635.24492315,
"energy_per_atom": -4.151927602287581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -598.42892315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.791000Z",
"spacegroup": 6
},
{
"id": "mp-1207532",
"created_at": "2022-09-04T14:42:55.439057Z",
"structure_string": "Zr2 Cu1 Sn3\n1.0\n8.987911 0.000000 0.000000\n0.000000 8.987911 0.000000\n0.000000 0.000000 38.670931\nZr Cu Sn\n2 1 3\ndirect\n0.500000 0.500000 0.251613 Zr\n0.500000 0.500000 0.748387 Zr\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.675783 Sn\n0.500000 0.500000 0.324217 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Zr",
"density": 0.3200610908596486,
"density_atomic": 0.0019206538270741974,
"volume": 3123.936190594023,
"volume_molar": 313.54639108358987,
"formula_full": "Zr2 Cu1 Sn3",
"formula_reduced": "Zr2CuSn3",
"formula_anonymous": "AB2C3",
"energy": -13.02978642,
"energy_per_atom": -2.17163107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.02978642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9352063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.051000Z",
"spacegroup": 123
},
{
"id": "mp-1180014",
"created_at": "2022-09-04T14:46:56.296520Z",
"structure_string": "Rh24 C76 N4 O60\n1.0\n9.714772 0.000000 -1.276005\n0.000000 17.928814 0.000000\n-0.208442 0.000000 17.975164\nRh C N O\n24 76 4 60\ndirect\n0.001410 0.424594 0.493469 Rh\n0.998590 0.924594 0.006531 Rh\n0.998590 0.575406 0.506531 Rh\n0.001410 0.075406 0.993469 Rh\n0.044094 0.292863 0.589628 Rh\n0.955906 0.792863 0.910372 Rh\n0.955906 0.707137 0.410372 Rh\n0.044094 0.207137 0.089628 Rh\n0.003748 0.189517 0.468698 Rh\n0.996252 0.689517 0.031302 Rh\n0.996252 0.810483 0.531302 Rh\n0.003748 0.310483 0.968698 Rh\n0.962552 0.316046 0.372687 Rh\n0.037448 0.816046 0.127313 Rh\n0.037448 0.683954 0.627313 Rh\n0.962552 0.183954 0.872687 Rh\n0.803924 0.297150 0.492164 Rh\n0.196076 0.797150 0.007836 Rh\n0.196076 0.702850 0.507836 Rh\n0.803924 0.202850 0.992164 Rh\n0.202892 0.303680 0.470362 Rh\n0.797108 0.803680 0.029638 Rh\n0.797108 0.696320 0.529638 Rh\n0.202892 0.196320 0.970362 Rh\n0.905316 0.493797 0.557844 C\n0.094684 0.993797 0.942156 C\n0.094684 0.506203 0.442156 C\n0.905316 0.006203 0.057844 C\n0.185348 0.376847 0.562084 C\n0.814652 0.876847 0.937916 C\n0.814652 0.623153 0.437916 C\n0.185348 0.123153 0.062084 C\n0.821030 0.389647 0.418610 C\n0.178970 0.889647 0.081390 C\n0.178970 0.610353 0.581390 C\n0.821030 0.110353 0.918610 C\n0.978488 0.343631 0.670486 C\n0.021512 0.843631 0.829514 C\n0.021512 0.656369 0.329514 C\n0.978488 0.156369 0.170486 C\n0.181276 0.238652 0.654939 C\n0.818724 0.738652 0.845061 C\n0.818724 0.761348 0.345061 C\n0.181276 0.261348 0.154939 C\n0.888506 0.201804 0.562074 C\n0.111494 0.701804 0.937926 C\n0.111494 0.798196 0.437926 C\n0.888506 0.298196 0.062074 C\n0.124796 0.111073 0.508128 C\n0.875204 0.611073 0.991872 C\n0.875204 0.888927 0.491872 C\n0.124796 0.388927 0.008128 C\n0.883657 0.121964 0.408547 C\n0.116343 0.621964 0.091453 C\n0.116343 0.878036 0.591453 C\n0.883657 0.378036 0.908547 C\n0.122926 0.225953 0.382067 C\n0.877074 0.725953 0.117933 C\n0.877074 0.774047 0.617933 C\n0.122926 0.274047 0.882067 C\n0.030861 0.379714 0.301379 C\n0.969139 0.879714 0.198621 C\n0.969139 0.620286 0.698621 C\n0.030861 0.120286 0.801379 C\n0.822454 0.276164 0.298509 C\n0.177546 0.776164 0.201491 C\n0.177546 0.723836 0.701491 C\n0.822454 0.223836 0.798509 C\n0.688508 0.340094 0.557924 C\n0.311492 0.840094 0.942076 C\n0.311492 0.659906 0.442076 C\n0.688508 0.159906 0.057924 C\n0.652773 0.250203 0.431203 C\n0.347227 0.750203 0.068797 C\n0.347227 0.749797 0.568797 C\n0.652773 0.249797 0.931203 C\n0.320114 0.361415 0.416412 C\n0.679886 0.861415 0.083588 C\n0.679886 0.638585 0.583588 C\n0.320114 0.138585 0.916412 C\n0.350621 0.244200 0.519386 C\n0.649379 0.744200 0.980614 C\n0.649379 0.755800 0.480614 C\n0.350621 0.255800 0.019386 C\n0.297659 0.474404 0.798861 C\n0.702341 0.974404 0.701139 C\n0.702341 0.525596 0.201139 C\n0.297659 0.025596 0.298861 C\n0.437572 0.486173 0.855743 C\n0.562428 0.986173 0.644257 C\n0.562428 0.513827 0.144257 C\n0.437572 0.013827 0.355743 C\n0.433224 0.431566 0.794294 C\n0.566776 0.931566 0.705706 C\n0.566776 0.568434 0.205706 C\n0.433224 0.068434 0.294294 C\n0.472829 0.559168 0.836446 C\n0.527171 0.059168 0.663554 C\n0.527171 0.440832 0.163554 C\n0.472829 0.940832 0.336446 C\n0.405950 0.520446 0.769068 N\n0.594050 0.020446 0.730932 N\n0.594050 0.479554 0.230932 N\n0.405950 0.979554 0.269068 N\n0.828766 0.488861 0.602781 O\n0.171233 0.988861 0.897219 O\n0.171233 0.511139 0.397219 O\n0.828766 0.011139 0.102781 O\n0.267724 0.412556 0.601714 O\n0.732276 0.912556 0.898286 O\n0.732276 0.587444 0.398286 O\n0.267724 0.087444 0.101714 O\n0.735024 0.429499 0.386817 O\n0.264976 0.929499 0.113183 O\n0.264976 0.570501 0.613183 O\n0.735024 0.070501 0.886817 O\n0.944195 0.374445 0.721056 O\n0.055805 0.874445 0.778944 O\n0.055805 0.625555 0.278944 O\n0.944195 0.125555 0.221056 O\n0.264540 0.206878 0.694501 O\n0.735460 0.706878 0.805499 O\n0.735460 0.793122 0.305499 O\n0.264540 0.293122 0.194501 O\n0.836889 0.159896 0.600606 O\n0.163111 0.659896 0.899394 O\n0.163111 0.840104 0.399394 O\n0.836889 0.340104 0.100606 O\n0.197068 0.062608 0.530376 O\n0.802932 0.562608 0.969624 O\n0.802932 0.937392 0.469624 O\n0.197068 0.437392 0.030376 O\n0.812701 0.080662 0.372024 O\n0.187299 0.580662 0.127976 O\n0.187299 0.919338 0.627976 O\n0.812701 0.419338 0.872024 O\n0.175591 0.194842 0.335548 O\n0.824409 0.694842 0.164452 O\n0.824409 0.805158 0.664452 O\n0.175591 0.305158 0.835548 O\n0.068170 0.416074 0.255280 O\n0.931830 0.916074 0.244720 O\n0.931830 0.583926 0.744720 O\n0.068170 0.083926 0.755280 O\n0.736080 0.253746 0.253707 O\n0.263920 0.753746 0.246293 O\n0.263920 0.746254 0.746293 O\n0.736080 0.246254 0.753707 O\n0.613539 0.362701 0.596587 O\n0.386461 0.862701 0.903413 O\n0.386461 0.637299 0.403413 O\n0.613539 0.137299 0.096587 O\n0.560909 0.221869 0.394451 O\n0.439091 0.721869 0.105549 O\n0.439091 0.778131 0.605549 O\n0.560909 0.278131 0.894451 O\n0.395893 0.392592 0.383773 O\n0.604107 0.892592 0.116227 O\n0.604107 0.607408 0.616227 O\n0.395893 0.107408 0.883773 O\n0.438328 0.206361 0.547826 O\n0.561672 0.706361 0.952174 O\n0.561672 0.793639 0.452174 O\n0.438328 0.293639 0.047826 O\n",
"nsites": 164,
"nelements": 4,
"elements": [
"Rh",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Rh",
"density": 2.336480692362802,
"density_atomic": 0.05246247754334949,
"volume": 3126.043749353766,
"volume_molar": 11.478948463735694,
"formula_full": "Rh24 C76 N4 O60",
"formula_reduced": "Rh6C19NO15",
"formula_anonymous": "AB6C15D19",
"energy": -1279.59292709,
"energy_per_atom": -7.8023958968902445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1236.92892709,
"band_gap": 0.0801999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.6697785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.017000Z",
"spacegroup": 14
},
{
"id": "mp-1245349",
"created_at": "2022-09-04T14:40:58.351295Z",
"structure_string": "Rb56 V8 N32\n1.0\n14.625481 -0.000000 0.000000\n0.000000 14.625481 0.000000\n0.000000 0.000000 14.625481\nRb V N\n56 8 32\ndirect\n0.294766 0.705234 0.205234 Rb\n0.705234 0.205234 0.294766 Rb\n0.205234 0.294766 0.705234 Rb\n0.794766 0.794766 0.794766 Rb\n0.705234 0.294766 0.794766 Rb\n0.294766 0.794766 0.705234 Rb\n0.794766 0.705234 0.294766 Rb\n0.205234 0.205234 0.205234 Rb\n0.322967 0.595657 0.470692 Rb\n0.677033 0.095657 0.029308 Rb\n0.177033 0.404343 0.970692 Rb\n0.822967 0.904343 0.529308 Rb\n0.470692 0.322967 0.595657 Rb\n0.029308 0.677033 0.095657 Rb\n0.970692 0.177033 0.404343 Rb\n0.529308 0.822967 0.904343 Rb\n0.595657 0.470692 0.322967 Rb\n0.095657 0.029308 0.677033 Rb\n0.404343 0.970692 0.177033 Rb\n0.904343 0.529308 0.822967 Rb\n0.677033 0.404343 0.529308 Rb\n0.322967 0.904343 0.970692 Rb\n0.822967 0.595657 0.029308 Rb\n0.177033 0.095657 0.470692 Rb\n0.529308 0.677033 0.404343 Rb\n0.970692 0.322967 0.904343 Rb\n0.029308 0.822967 0.595657 Rb\n0.470692 0.177033 0.095657 Rb\n0.404343 0.529308 0.677033 Rb\n0.904343 0.970692 0.322967 Rb\n0.595657 0.029308 0.822967 Rb\n0.095657 0.470692 0.177033 Rb\n0.327966 0.863623 0.435845 Rb\n0.672034 0.363623 0.064156 Rb\n0.172034 0.136377 0.935844 Rb\n0.827966 0.636377 0.564156 Rb\n0.435845 0.327966 0.863623 Rb\n0.064156 0.672034 0.363623 Rb\n0.935844 0.172034 0.136377 Rb\n0.564156 0.827966 0.636377 Rb\n0.863623 0.435845 0.327966 Rb\n0.363623 0.064156 0.672034 Rb\n0.136377 0.935844 0.172034 Rb\n0.636377 0.564156 0.827966 Rb\n0.672034 0.136377 0.564156 Rb\n0.327966 0.636377 0.935844 Rb\n0.827966 0.863623 0.064156 Rb\n0.172034 0.363623 0.435845 Rb\n0.564156 0.672034 0.136377 Rb\n0.935844 0.327966 0.636377 Rb\n0.064156 0.827966 0.863623 Rb\n0.435845 0.172034 0.363623 Rb\n0.136377 0.564156 0.672034 Rb\n0.636377 0.935844 0.327966 Rb\n0.863623 0.064156 0.827966 Rb\n0.363623 0.435845 0.172034 Rb\n0.108183 0.891817 0.391817 V\n0.891817 0.391817 0.108183 V\n0.391817 0.108183 0.891817 V\n0.608183 0.608183 0.608183 V\n0.891817 0.108183 0.608183 V\n0.108183 0.608183 0.891817 V\n0.608183 0.891817 0.108183 V\n0.391817 0.391817 0.391817 V\n0.182146 0.817854 0.317854 N\n0.817854 0.317854 0.182146 N\n0.317854 0.182146 0.817854 N\n0.682146 0.682146 0.682146 N\n0.817854 0.182146 0.682146 N\n0.182146 0.682146 0.817854 N\n0.682146 0.817854 0.182146 N\n0.317854 0.317854 0.317854 N\n0.090149 0.004651 0.335046 N\n0.909851 0.504651 0.164954 N\n0.409851 0.995349 0.835046 N\n0.590149 0.495349 0.664954 N\n0.335046 0.090149 0.004651 N\n0.164954 0.909851 0.504651 N\n0.835046 0.409851 0.995349 N\n0.664954 0.590149 0.495349 N\n0.004651 0.335046 0.090149 N\n0.504651 0.164954 0.909851 N\n0.995349 0.835046 0.409851 N\n0.495349 0.664954 0.590149 N\n0.909851 0.995349 0.664954 N\n0.090149 0.495349 0.835046 N\n0.590149 0.004651 0.164954 N\n0.409851 0.504651 0.335046 N\n0.664954 0.909851 0.995349 N\n0.835046 0.090149 0.495349 N\n0.164954 0.590149 0.004651 N\n0.335046 0.409851 0.504651 N\n0.995349 0.664954 0.909851 N\n0.495349 0.835046 0.090149 N\n0.004651 0.164954 0.590149 N\n0.504651 0.335046 0.409851 N\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Rb",
"V",
"N"
],
"chemical_system": "N-Rb-V",
"density": 2.9946586995496647,
"density_atomic": 0.03068603380153797,
"volume": 3128.4590449479506,
"volume_molar": 19.625021594345544,
"formula_full": "Rb56 V8 N32",
"formula_reduced": "Rb7VN4",
"formula_anonymous": "AB4C7",
"energy": -394.33880764,
"energy_per_atom": -4.107695912916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.78680764,
"band_gap": 0.0166999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0429889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.808000Z",
"spacegroup": 205
},
{
"id": "mp-582108",
"created_at": "2022-09-04T14:42:03.999900Z",
"structure_string": "Sr42 Cd8 Bi36\n1.0\n9.005065 9.406122 0.000000\n-9.005065 9.406122 0.000000\n0.000000 0.631425 18.470315\nSr Cd Bi\n42 8 36\ndirect\n0.741282 0.402977 0.156309 Sr\n0.003079 0.260039 0.061408 Sr\n0.007989 0.769388 0.575864 Sr\n0.578875 0.927935 0.757663 Sr\n0.758525 0.070408 0.351241 Sr\n0.428458 0.679122 0.381638 Sr\n0.929592 0.241475 0.648759 Sr\n0.593476 0.593476 0.745856 Sr\n0.230612 0.992011 0.424136 Sr\n0.504960 0.181106 0.435410 Sr\n0.181106 0.504960 0.435410 Sr\n0.739961 0.996921 0.938592 Sr\n0.421125 0.072065 0.242337 Sr\n0.250517 0.924109 0.854414 Sr\n0.491071 0.745181 0.944053 Sr\n0.402977 0.741282 0.156309 Sr\n0.495040 0.818894 0.564590 Sr\n0.992011 0.230612 0.424136 Sr\n0.924109 0.250517 0.854414 Sr\n0.241475 0.929592 0.648759 Sr\n0.508929 0.254819 0.055947 Sr\n0.254346 0.254346 0.582261 Sr\n0.070408 0.758525 0.351241 Sr\n0.597023 0.258718 0.843691 Sr\n0.745654 0.745654 0.417739 Sr\n0.769388 0.007989 0.575864 Sr\n0.736106 0.736106 0.094057 Sr\n0.254819 0.508929 0.055947 Sr\n0.260039 0.003079 0.061408 Sr\n0.263894 0.263894 0.905943 Sr\n0.406524 0.406524 0.254144 Sr\n0.927935 0.578875 0.757663 Sr\n0.075891 0.749483 0.145586 Sr\n0.679122 0.428458 0.381638 Sr\n0.745181 0.491071 0.944053 Sr\n0.749483 0.075891 0.145586 Sr\n0.320878 0.571542 0.618362 Sr\n0.818894 0.495040 0.564590 Sr\n0.571542 0.320878 0.618362 Sr\n0.258718 0.597023 0.843691 Sr\n0.072065 0.421125 0.242337 Sr\n0.996921 0.739961 0.938592 Sr\n0.610105 0.856993 0.246780 Cd\n0.997827 0.997827 0.790631 Cd\n0.844960 0.844960 0.753214 Cd\n0.002173 0.002173 0.209369 Cd\n0.856993 0.610105 0.246780 Cd\n0.389895 0.143007 0.753220 Cd\n0.155040 0.155040 0.246786 Cd\n0.143007 0.389895 0.753220 Cd\n0.618003 0.618003 0.256196 Bi\n0.760825 0.396642 0.743666 Bi\n0.939615 0.939615 0.059297 Bi\n0.396642 0.760825 0.743666 Bi\n0.739433 0.739433 0.883318 Bi\n0.755786 0.244214 0.000000 Bi\n0.943545 0.542475 0.092651 Bi\n0.748548 0.748548 0.623807 Bi\n0.049252 0.049252 0.565531 Bi\n0.782710 0.079387 0.756599 Bi\n0.463482 0.463482 0.923601 Bi\n0.152827 0.152827 0.746918 Bi\n0.244943 0.755057 0.500000 Bi\n0.920613 0.217290 0.243401 Bi\n0.251452 0.251452 0.376193 Bi\n0.847173 0.847173 0.253082 Bi\n0.532815 0.928305 0.392812 Bi\n0.381997 0.381997 0.743804 Bi\n0.603358 0.239175 0.256334 Bi\n0.239175 0.603358 0.256334 Bi\n0.060385 0.060385 0.940703 Bi\n0.056455 0.457525 0.907349 Bi\n0.536518 0.536518 0.076399 Bi\n0.071695 0.467185 0.607188 Bi\n0.260567 0.260567 0.116682 Bi\n0.574702 0.574702 0.535638 Bi\n0.928305 0.532815 0.392812 Bi\n0.457525 0.056455 0.907349 Bi\n0.755057 0.244943 0.500000 Bi\n0.244214 0.755786 0.000000 Bi\n0.542475 0.943545 0.092651 Bi\n0.217290 0.920613 0.243401 Bi\n0.425298 0.425298 0.464362 Bi\n0.467185 0.071695 0.607188 Bi\n0.079387 0.782710 0.756599 Bi\n0.950748 0.950748 0.434469 Bi\n",
"nsites": 86,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Bi"
],
"chemical_system": "Bi-Cd-Sr",
"density": 6.422835866582536,
"density_atomic": 0.02748506029987423,
"volume": 3128.9725786191393,
"volume_molar": 21.910596863517004,
"formula_full": "Sr42 Cd8 Bi36",
"formula_reduced": "Sr21(Cd2Bi9)2",
"formula_anonymous": "A4B18C21",
"energy": -289.8416835,
"energy_per_atom": -3.37025213372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.8416835,
"band_gap": 0.1777999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2184835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.423000Z",
"spacegroup": 12
},
{
"id": "mp-1196522",
"created_at": "2022-09-04T14:47:07.414568Z",
"structure_string": "U6 H102 C60 N18 O60\n1.0\n0.000000 -0.000000 -6.601564\n-11.699744 -20.264552 -0.000000\n-11.699744 20.264552 0.000000\nU H C N O\n6 102 60 18 60\ndirect\n0.662258 0.206372 0.378379 U\n0.662258 0.621621 0.827993 U\n0.662258 0.172007 0.793628 U\n0.337742 0.793628 0.621621 U\n0.337742 0.378379 0.172007 U\n0.337742 0.827993 0.206372 U\n0.070034 0.350472 0.286548 H\n0.070034 0.713452 0.063923 H\n0.070034 0.936077 0.649528 H\n0.929966 0.649528 0.713452 H\n0.929966 0.286548 0.936077 H\n0.929966 0.063923 0.350472 H\n0.957561 0.322095 0.331525 H\n0.957561 0.668475 0.990571 H\n0.957561 0.009429 0.677905 H\n0.042439 0.677905 0.668475 H\n0.042439 0.331525 0.009429 H\n0.042439 0.990571 0.322095 H\n0.084079 0.235109 0.435005 H\n0.084079 0.564995 0.800104 H\n0.084079 0.199896 0.764891 H\n0.915921 0.764891 0.564995 H\n0.915921 0.435005 0.199896 H\n0.915921 0.800104 0.235109 H\n0.760741 0.577259 0.562813 H\n0.760741 0.437187 0.014446 H\n0.760741 0.985554 0.422741 H\n0.239259 0.422741 0.437187 H\n0.239259 0.562813 0.985554 H\n0.239259 0.014446 0.577259 H\n0.774642 0.496068 0.532527 H\n0.774642 0.467473 0.963541 H\n0.774642 0.036459 0.503932 H\n0.225358 0.503932 0.467473 H\n0.225358 0.532527 0.036459 H\n0.225358 0.963541 0.496068 H\n0.098369 0.210079 0.253888 H\n0.098369 0.746112 0.956192 H\n0.098369 0.043808 0.789921 H\n0.901631 0.789921 0.746112 H\n0.901631 0.253888 0.043808 H\n0.901631 0.956192 0.210079 H\n0.256854 0.252130 0.224437 H\n0.256854 0.775563 0.027693 H\n0.256854 0.972307 0.747870 H\n0.743146 0.747870 0.775563 H\n0.743146 0.224437 0.972307 H\n0.743146 0.027693 0.252130 H\n0.254539 0.002941 0.250163 H\n0.254539 0.749837 0.752778 H\n0.254539 0.247222 0.997059 H\n0.745461 0.997059 0.749837 H\n0.745461 0.250163 0.247222 H\n0.745461 0.752778 0.002941 H\n0.106601 0.070917 0.258252 H\n0.106601 0.741748 0.812665 H\n0.106601 0.187335 0.929083 H\n0.893399 0.929083 0.741748 H\n0.893399 0.258252 0.187335 H\n0.893399 0.812665 0.070917 H\n0.882225 0.351423 0.541215 H\n0.882225 0.458785 0.810209 H\n0.882225 0.189791 0.648577 H\n0.117775 0.648577 0.458785 H\n0.117775 0.541215 0.189791 H\n0.117775 0.810209 0.351423 H\n0.133214 0.345708 0.512040 H\n0.133214 0.487960 0.833668 H\n0.133214 0.166332 0.654292 H\n0.866786 0.654292 0.487960 H\n0.866786 0.512040 0.166332 H\n0.866786 0.833668 0.345708 H\n0.110444 0.230669 0.531102 H\n0.110444 0.468898 0.699567 H\n0.110444 0.300433 0.769331 H\n0.889556 0.769331 0.468898 H\n0.889556 0.531102 0.300433 H\n0.889556 0.699567 0.230669 H\n0.862276 0.264382 0.554327 H\n0.862276 0.445673 0.710055 H\n0.862276 0.289945 0.735618 H\n0.137724 0.735618 0.445673 H\n0.137724 0.554327 0.289945 H\n0.137724 0.710055 0.264382 H\n0.562853 0.568195 0.475460 H\n0.562853 0.524540 0.092735 H\n0.562853 0.907265 0.431805 H\n0.437147 0.431805 0.524540 H\n0.437147 0.475460 0.907265 H\n0.437147 0.092735 0.568195 H\n0.785221 0.518153 0.443341 H\n0.785221 0.556659 0.074811 H\n0.785221 0.925189 0.481847 H\n0.214779 0.481847 0.556659 H\n0.214779 0.443341 0.925189 H\n0.214779 0.074811 0.518153 H\n0.590522 0.417789 0.419600 H\n0.590522 0.580400 0.998189 H\n0.590522 0.001811 0.582211 H\n0.409478 0.582211 0.580400 H\n0.409478 0.419600 0.001811 H\n0.409478 0.998189 0.417789 H\n0.469450 0.457610 0.380838 H\n0.469450 0.619162 0.076773 H\n0.469450 0.923227 0.542390 H\n0.530550 0.542390 0.619162 H\n0.530550 0.380838 0.923227 H\n0.530550 0.076773 0.457610 H\n0.171604 0.257218 0.267014 C\n0.171604 0.732986 0.990204 C\n0.171604 0.009796 0.742782 C\n0.828396 0.742782 0.732986 C\n0.828396 0.267014 0.009796 C\n0.828396 0.990204 0.257218 C\n0.164538 0.046174 0.284227 C\n0.164538 0.715773 0.761947 C\n0.164538 0.238053 0.953826 C\n0.835462 0.953826 0.715773 C\n0.835462 0.284227 0.238053 C\n0.835462 0.761947 0.046174 C\n0.313319 0.276641 0.325623 C\n0.313319 0.674377 0.951018 C\n0.313319 0.048982 0.723359 C\n0.686681 0.723359 0.674377 C\n0.686681 0.325623 0.048982 C\n0.686681 0.951018 0.276641 C\n0.901286 0.351587 0.450333 C\n0.901286 0.549667 0.901254 C\n0.901286 0.098746 0.648413 C\n0.098714 0.648413 0.549667 C\n0.098714 0.450333 0.098746 C\n0.098714 0.901254 0.351587 C\n0.292320 0.095203 0.342896 C\n0.292320 0.657104 0.752307 C\n0.292320 0.247693 0.904797 C\n0.707680 0.904797 0.657104 C\n0.707680 0.342896 0.247693 C\n0.707680 0.752307 0.095203 C\n0.977264 0.327987 0.496604 C\n0.977264 0.503396 0.831383 C\n0.977264 0.168617 0.672013 C\n0.022736 0.672013 0.503396 C\n0.022736 0.496604 0.168617 C\n0.022736 0.831383 0.327987 C\n0.867365 0.162156 0.480135 C\n0.867365 0.519865 0.682021 C\n0.867365 0.317979 0.837844 C\n0.132635 0.837844 0.519865 C\n0.132635 0.480135 0.317979 C\n0.132635 0.682021 0.162156 C\n0.958463 0.231447 0.512069 C\n0.958463 0.487931 0.719378 C\n0.958463 0.280622 0.768553 C\n0.041537 0.768553 0.487931 C\n0.041537 0.512069 0.280622 C\n0.041537 0.719378 0.231447 C\n0.639769 0.523351 0.468159 C\n0.639769 0.531841 0.055192 C\n0.639769 0.944808 0.476649 C\n0.360231 0.476649 0.531841 C\n0.360231 0.468159 0.944808 C\n0.360231 0.055192 0.523351 C\n0.510331 0.462529 0.428432 C\n0.510331 0.571568 0.034098 C\n0.510331 0.965902 0.537471 C\n0.489669 0.537471 0.571568 C\n0.489669 0.428432 0.965902 C\n0.489669 0.034098 0.462529 C\n0.010781 0.308010 0.284351 N\n0.010781 0.715649 0.023659 N\n0.010781 0.976341 0.691990 N\n0.989219 0.691990 0.715649 N\n0.989219 0.284351 0.976341 N\n0.989219 0.023659 0.308010 N\n0.961355 0.255945 0.465313 N\n0.961355 0.534687 0.790632 N\n0.961355 0.209368 0.744055 N\n0.038645 0.744055 0.534687 N\n0.038645 0.465313 0.209368 N\n0.038645 0.790632 0.255945 N\n0.681706 0.533382 0.535541 N\n0.681706 0.464459 0.997841 N\n0.681706 0.002159 0.466618 N\n0.318294 0.466618 0.464459 N\n0.318294 0.535541 0.002159 N\n0.318294 0.997841 0.533382 N\n0.923617 0.409940 0.464371 O\n0.923617 0.535629 0.945569 O\n0.923617 0.054431 0.590060 O\n0.076383 0.590060 0.535629 O\n0.076383 0.464371 0.054431 O\n0.076383 0.945569 0.409940 O\n0.845313 0.163962 0.311267 O\n0.845313 0.688733 0.852694 O\n0.845313 0.147306 0.836038 O\n0.154687 0.836038 0.688733 O\n0.154687 0.311267 0.147306 O\n0.154687 0.852694 0.163962 O\n0.813850 0.306814 0.396606 O\n0.813850 0.603394 0.910208 O\n0.813850 0.089792 0.693186 O\n0.186150 0.693186 0.603394 O\n0.186150 0.396606 0.089792 O\n0.186150 0.910208 0.306814 O\n0.495251 0.251010 0.448951 O\n0.495251 0.551049 0.802058 O\n0.495251 0.197942 0.748990 O\n0.504749 0.748990 0.551049 O\n0.504749 0.448951 0.197942 O\n0.504749 0.802058 0.251010 O\n0.454617 0.234049 0.313548 O\n0.454617 0.686452 0.920501 O\n0.454617 0.079499 0.765951 O\n0.545383 0.765951 0.686452 O\n0.545383 0.313548 0.079499 O\n0.545383 0.920501 0.234049 O\n0.783575 0.141667 0.422458 O\n0.783575 0.577542 0.719210 O\n0.783575 0.280790 0.858333 O\n0.216425 0.858333 0.577542 O\n0.216425 0.422458 0.280790 O\n0.216425 0.719210 0.141667 O\n0.454109 0.113551 0.325014 O\n0.454109 0.674986 0.788537 O\n0.454109 0.211463 0.886449 O\n0.545891 0.886449 0.674986 O\n0.545891 0.325014 0.211463 O\n0.545891 0.788537 0.113551 O\n0.283206 0.328967 0.378253 O\n0.283206 0.621747 0.950713 O\n0.283206 0.049287 0.671033 O\n0.716794 0.671033 0.621747 O\n0.716794 0.378253 0.049287 O\n0.716794 0.950713 0.328967 O\n0.873136 0.130313 0.509396 O\n0.873136 0.490604 0.620916 O\n0.873136 0.379084 0.869687 O\n0.126864 0.869687 0.490604 O\n0.126864 0.509396 0.379084 O\n0.126864 0.620916 0.130313 O\n0.234839 0.113500 0.399880 O\n0.234839 0.600120 0.713620 O\n0.234839 0.286380 0.886500 O\n0.765161 0.886500 0.600120 O\n0.765161 0.399880 0.286380 O\n0.765161 0.713620 0.113500 O\n",
"nsites": 246,
"nelements": 5,
"elements": [
"U",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-U",
"density": 1.8373860452379511,
"density_atomic": 0.07858594995635801,
"volume": 3130.3305506469524,
"volume_molar": 7.6631265046033565,
"formula_full": "U6 H102 C60 N18 O60",
"formula_reduced": "UH17C10N3O10",
"formula_anonymous": "AB3C10D10E17",
"energy": -1644.92242224,
"energy_per_atom": -6.686676513170732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1597.20442224,
"band_gap": 2.0539,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.872000Z",
"spacegroup": 147
},
{
"id": "mp-1224824",
"created_at": "2022-09-04T14:39:33.242123Z",
"structure_string": "Mn20 Cu4 Te48 O120\n1.0\n8.941920 -0.083347 -0.000012\n-0.083353 8.943765 13.070142\n0.166657 -17.882760 13.066898\nMn Cu Te O\n20 4 48 120\ndirect\n0.249780 0.749474 0.749705 Mn\n0.250182 0.416093 0.083077 Mn\n0.250039 0.082826 0.416381 Mn\n0.749895 0.916557 0.583276 Mn\n0.750009 0.582137 0.916116 Mn\n0.750070 0.249850 0.249928 Mn\n0.750084 0.583578 0.416791 Mn\n0.750014 0.251104 0.750557 Mn\n0.749965 0.916820 0.083428 Mn\n0.249896 0.417281 0.583629 Mn\n0.249976 0.083825 0.917036 Mn\n0.250071 0.750558 0.250262 Mn\n0.750028 0.083326 0.166678 Mn\n0.750071 0.750030 0.500014 Mn\n0.750056 0.749690 0.999888 Mn\n0.750036 0.416694 0.333284 Mn\n0.749947 0.083622 0.666844 Mn\n0.249983 0.583308 0.166413 Mn\n0.250141 0.250019 0.500215 Mn\n0.249712 0.916608 0.833416 Mn\n0.249660 0.249851 0.000091 Cu\n0.250087 0.916674 0.333374 Cu\n0.250488 0.583468 0.666579 Cu\n0.749984 0.416673 0.833305 Cu\n0.570676 0.423300 0.695174 Te\n0.566200 0.089052 0.027563 Te\n0.566247 0.755713 0.360920 Te\n0.432222 0.590570 0.527634 Te\n0.430968 0.257206 0.861364 Te\n0.432228 0.923953 0.194247 Te\n0.067836 0.733734 0.384567 Te\n0.068959 0.400961 0.717698 Te\n0.067788 0.066994 0.051189 Te\n0.933815 0.566413 0.550280 Te\n0.929307 0.234698 0.883782 Te\n0.933684 0.899743 0.216907 Te\n0.536531 0.764497 0.850326 Te\n0.535300 0.432157 0.183956 Te\n0.535387 0.099009 0.517510 Te\n0.462145 0.931080 0.684267 Te\n0.462319 0.597751 0.017289 Te\n0.462161 0.264639 0.350782 Te\n0.037853 0.055920 0.559572 Te\n0.037605 0.722442 0.892780 Te\n0.037883 0.389272 0.225944 Te\n0.964713 0.889593 0.726920 Te\n0.963461 0.555292 0.059571 Te\n0.964653 0.222758 0.393479 Te\n0.436127 0.244695 0.640441 Te\n0.435917 0.910477 0.972897 Te\n0.435813 0.577359 0.306272 Te\n0.562490 0.077387 0.807512 Te\n0.563049 0.743698 0.140641 Te\n0.563324 0.410536 0.474075 Te\n0.936841 0.935595 0.948905 Te\n0.936819 0.602304 0.282240 Te\n0.937457 0.269130 0.615709 Te\n0.063845 0.102161 0.782886 Te\n0.064068 0.767416 0.116004 Te\n0.064255 0.434297 0.449420 Te\n0.465879 0.900172 0.483257 Te\n0.467099 0.564150 0.817344 Te\n0.465939 0.233424 0.149984 Te\n0.535816 0.731789 0.649824 Te\n0.533996 0.397992 0.983538 Te\n0.535505 0.065190 0.316514 Te\n0.965945 0.610750 0.770848 Te\n0.964217 0.277018 0.104514 Te\n0.964525 0.943813 0.437964 Te\n0.034074 0.777736 0.605645 Te\n0.032929 0.444519 0.936957 Te\n0.034079 0.111018 0.272304 Te\n0.117505 0.483391 0.654852 O\n0.114396 0.150537 0.988905 O\n0.114716 0.817229 0.322273 O\n0.895302 0.646020 0.486098 O\n0.883914 0.317043 0.821180 O\n0.895136 0.979301 0.152692 O\n0.604735 0.696629 0.435398 O\n0.615953 0.367297 0.770962 O\n0.604715 0.030006 0.102027 O\n0.385651 0.535375 0.604102 O\n0.382575 0.200869 0.937277 O\n0.385253 0.868779 0.270714 O\n0.670788 0.955994 0.676433 O\n0.671133 0.622193 0.009631 O\n0.670921 0.289276 0.343053 O\n0.328663 0.788594 0.843452 O\n0.327473 0.456166 0.177139 O\n0.327669 0.123007 0.510422 O\n0.172514 0.888259 0.745228 O\n0.171350 0.554096 0.077880 O\n0.172349 0.221481 0.411834 O\n0.829113 0.053809 0.578610 O\n0.828827 0.720238 0.911640 O\n0.829216 0.387116 0.245103 O\n0.897053 0.188428 0.679724 O\n0.896740 0.854750 0.012852 O\n0.896818 0.521507 0.346231 O\n0.101455 0.021494 0.846545 O\n0.102259 0.686953 0.179640 O\n0.102258 0.353682 0.512977 O\n0.397657 0.968484 0.898041 O\n0.397973 0.635290 0.231364 O\n0.398685 0.302630 0.565416 O\n0.602819 0.135829 0.732369 O\n0.603179 0.802118 0.065463 O\n0.603188 0.468866 0.398862 O\n0.327720 0.702097 0.658542 O\n0.325757 0.368892 0.992878 O\n0.327371 0.035469 0.325094 O\n0.673909 0.877080 0.490943 O\n0.674608 0.535802 0.825908 O\n0.673975 0.210411 0.157572 O\n0.826063 0.780210 0.587768 O\n0.825408 0.446508 0.915199 O\n0.826026 0.113642 0.254396 O\n0.174187 0.613502 0.748291 O\n0.172274 0.278782 0.081850 O\n0.172670 0.945303 0.415285 O\n0.380502 0.371261 0.678841 O\n0.376635 0.038020 0.009946 O\n0.376530 0.704875 0.343230 O\n0.621561 0.538698 0.511009 O\n0.620054 0.204896 0.844742 O\n0.621575 0.872161 0.177696 O\n0.878528 0.694303 0.355495 O\n0.879919 0.361263 0.688357 O\n0.878424 0.027656 0.022184 O\n0.123483 0.525950 0.522143 O\n0.119488 0.195610 0.854527 O\n0.123322 0.859235 0.188770 O\n0.520133 0.990501 0.558427 O\n0.524549 0.655359 0.891224 O\n0.520240 0.323640 0.224970 O\n0.473947 0.821428 0.724343 O\n0.473190 0.488897 0.058001 O\n0.473806 0.155265 0.390895 O\n0.026671 0.740300 0.806634 O\n0.026220 0.406308 0.139508 O\n0.026173 0.072799 0.473226 O\n0.979775 0.907956 0.640905 O\n0.975437 0.573406 0.973186 O\n0.979824 0.241171 0.307460 O\n0.627065 0.294106 0.659330 O\n0.626207 0.960712 0.990396 O\n0.626189 0.627504 0.323832 O\n0.372162 0.126700 0.826689 O\n0.373597 0.793955 0.160009 O\n0.373614 0.460545 0.493344 O\n0.126418 0.978056 0.975941 O\n0.126440 0.644654 0.309196 O\n0.127786 0.311119 0.642247 O\n0.872915 0.143808 0.809590 O\n0.873748 0.807446 0.143628 O\n0.873865 0.474274 0.477107 O\n0.486643 0.673098 0.776762 O\n0.481519 0.342368 0.109575 O\n0.481527 0.009114 0.442900 O\n0.516973 0.840561 0.609660 O\n0.515385 0.506974 0.943378 O\n0.516708 0.173960 0.276266 O\n0.983123 0.926281 0.523889 O\n0.984508 0.593553 0.856896 O\n0.983269 0.259837 0.190456 O\n0.018524 0.760342 0.691763 O\n0.013292 0.426743 0.023133 O\n0.018555 0.093486 0.358405 O\n0.552916 0.684267 0.565690 O\n0.546284 0.348713 0.901288 O\n0.552765 0.017657 0.232423 O\n0.455813 0.514655 0.735287 O\n0.454617 0.181738 0.068272 O\n0.454619 0.848421 0.401636 O\n0.045419 0.651593 0.598521 O\n0.044123 0.318636 0.931335 O\n0.045268 0.984916 0.265083 O\n0.947252 0.815732 0.434276 O\n0.953614 0.484626 0.765443 O\n0.947200 0.149065 0.100995 O\n0.054300 0.851544 0.898672 O\n0.054014 0.518007 0.231904 O\n0.054155 0.184577 0.565251 O\n0.947284 0.017862 0.732947 O\n0.947942 0.683670 0.065448 O\n0.947486 0.350864 0.399150 O\n0.552757 0.149920 0.600952 O\n0.552055 0.815162 0.933952 O\n0.552567 0.482468 0.267461 O\n0.445881 0.981769 0.768005 O\n0.445689 0.648765 0.101334 O\n0.445925 0.315341 0.434746 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 4.978145457486741,
"density_atomic": 0.061249054480148786,
"volume": 3134.7422687517314,
"volume_molar": 9.832218327471185,
"formula_full": "Mn20 Cu4 Te48 O120",
"formula_reduced": "Mn5Cu(Te2O5)6",
"formula_anonymous": "AB5C12D30",
"energy": -1254.87751416,
"energy_per_atom": -6.535820386249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1139.07751416,
"band_gap": 0.3717999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 96.0000367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-1215120",
"created_at": "2022-09-04T14:45:18.266104Z",
"structure_string": "Co1 Sn3 F6\n1.0\n12.621503 0.000000 0.000000\n-6.247302 -11.397261 0.000000\n-2.816187 1.343452 -21.804956\nCo Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.005063 0.599414 0.073740 F\n0.994937 0.400586 0.926260 F\n0.929569 0.004900 0.410734 F\n0.070431 0.995100 0.589266 F\n0.606470 0.920349 0.995816 F\n0.393530 0.079651 0.004184 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"Sn",
"F"
],
"chemical_system": "Co-F-Sn",
"density": 0.28007993677071985,
"density_atomic": 0.0031881094063000463,
"volume": 3136.6552164862746,
"volume_molar": 188.8937922926862,
"formula_full": "Co1 Sn3 F6",
"formula_reduced": "CoSn3F6",
"formula_anonymous": "AB3C6",
"energy": -41.66677283999999,
"energy_per_atom": -4.1666772839999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.25677284,
"band_gap": 0.4607999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.793000Z",
"spacegroup": 2
},
{
"id": "mp-1204829",
"created_at": "2022-09-04T14:39:39.607768Z",
"structure_string": "Cr16 Xe16 F160\n1.0\n0.000000 -8.669619 -0.000000\n-19.052613 0.000000 0.000000\n0.000000 0.000000 -18.998539\nCr Xe F\n16 16 160\ndirect\n0.050205 0.165093 0.167168 Cr\n0.449795 0.665093 0.832832 Cr\n0.550205 0.834907 0.332832 Cr\n0.949795 0.334907 0.667168 Cr\n0.949795 0.834907 0.832832 Cr\n0.550205 0.334907 0.167168 Cr\n0.449795 0.165093 0.667168 Cr\n0.050205 0.665093 0.332832 Cr\n0.177974 0.328274 0.069900 Cr\n0.322026 0.828274 0.930100 Cr\n0.677974 0.671726 0.430100 Cr\n0.822026 0.171726 0.569900 Cr\n0.822026 0.671726 0.930100 Cr\n0.677974 0.171726 0.069900 Cr\n0.322026 0.328274 0.569900 Cr\n0.177974 0.828274 0.430100 Cr\n0.731945 0.100431 0.274015 Xe\n0.768055 0.600431 0.725985 Xe\n0.231945 0.899569 0.225985 Xe\n0.268055 0.399569 0.774015 Xe\n0.268055 0.899569 0.725985 Xe\n0.231945 0.399569 0.274015 Xe\n0.768055 0.100431 0.774015 Xe\n0.731945 0.600431 0.225985 Xe\n0.749388 0.376694 0.967427 Xe\n0.750612 0.876694 0.032573 Xe\n0.249388 0.623306 0.532573 Xe\n0.250612 0.123306 0.467427 Xe\n0.250612 0.623306 0.032573 Xe\n0.249388 0.123306 0.967427 Xe\n0.750612 0.376694 0.467427 Xe\n0.749388 0.876694 0.532573 Xe\n0.650167 0.057531 0.361386 F\n0.849833 0.557531 0.638614 F\n0.150167 0.942469 0.138614 F\n0.349833 0.442469 0.861386 F\n0.349833 0.942469 0.638614 F\n0.150167 0.442469 0.361386 F\n0.849833 0.057531 0.861386 F\n0.650167 0.557531 0.138614 F\n0.701317 0.187529 0.330591 F\n0.798683 0.687529 0.669409 F\n0.201317 0.812471 0.169409 F\n0.298683 0.312471 0.830591 F\n0.298683 0.812471 0.669409 F\n0.201317 0.312471 0.330591 F\n0.798683 0.187529 0.830591 F\n0.701317 0.687529 0.169409 F\n0.505451 0.106956 0.256976 F\n0.994549 0.606956 0.743024 F\n0.005451 0.893044 0.243024 F\n0.494549 0.393044 0.756976 F\n0.494549 0.893044 0.743024 F\n0.005451 0.393044 0.256976 F\n0.994549 0.106956 0.756976 F\n0.505451 0.606956 0.243024 F\n0.726114 0.000396 0.245395 F\n0.773886 0.500396 0.754605 F\n0.226114 0.999604 0.254605 F\n0.273886 0.499604 0.745395 F\n0.273886 0.999604 0.754605 F\n0.226114 0.499604 0.245395 F\n0.773886 0.000396 0.745395 F\n0.726114 0.500396 0.254605 F\n0.923584 0.085028 0.328872 F\n0.576416 0.585028 0.671128 F\n0.423584 0.914972 0.171128 F\n0.076416 0.414972 0.828872 F\n0.076416 0.914972 0.671128 F\n0.423584 0.414972 0.328872 F\n0.576416 0.085028 0.828872 F\n0.923584 0.585028 0.171128 F\n0.738458 0.427865 0.877270 F\n0.761542 0.927865 0.122730 F\n0.238458 0.572135 0.622730 F\n0.261542 0.072135 0.377270 F\n0.261542 0.572135 0.122730 F\n0.238458 0.072135 0.877270 F\n0.761542 0.427865 0.377270 F\n0.738458 0.927865 0.622730 F\n0.592031 0.448647 0.990209 F\n0.907969 0.948647 0.009791 F\n0.092031 0.551353 0.509791 F\n0.407969 0.051353 0.490209 F\n0.407969 0.551353 0.009791 F\n0.092031 0.051353 0.990209 F\n0.907969 0.448647 0.490209 F\n0.592031 0.948647 0.509791 F\n0.902105 0.452363 0.983147 F\n0.597895 0.952363 0.016853 F\n0.402105 0.547637 0.516853 F\n0.097895 0.047637 0.483147 F\n0.097895 0.547637 0.016853 F\n0.402105 0.047637 0.983147 F\n0.597895 0.452363 0.483147 F\n0.902105 0.952363 0.516853 F\n0.891902 0.319572 0.909245 F\n0.608098 0.819572 0.090755 F\n0.391902 0.680428 0.590755 F\n0.108098 0.180428 0.409245 F\n0.108098 0.680428 0.090755 F\n0.391902 0.180428 0.909245 F\n0.608098 0.319572 0.409245 F\n0.891902 0.819572 0.590755 F\n0.576228 0.326525 0.921094 F\n0.923772 0.826525 0.078906 F\n0.076228 0.673475 0.578906 F\n0.423772 0.173475 0.421094 F\n0.423772 0.673475 0.078906 F\n0.076228 0.173475 0.921094 F\n0.923772 0.326525 0.421094 F\n0.576228 0.826525 0.578906 F\n0.192474 0.156032 0.232265 F\n0.307526 0.656032 0.767735 F\n0.692474 0.843968 0.267735 F\n0.807526 0.343968 0.732265 F\n0.807526 0.843968 0.767735 F\n0.692474 0.343968 0.232265 F\n0.307526 0.156032 0.732265 F\n0.192474 0.656032 0.267735 F\n0.955911 0.079212 0.190203 F\n0.544089 0.579212 0.809797 F\n0.455911 0.920788 0.309797 F\n0.044089 0.420788 0.690203 F\n0.044089 0.920788 0.809797 F\n0.455911 0.420788 0.190203 F\n0.544089 0.079212 0.690203 F\n0.955911 0.579212 0.309797 F\n0.907164 0.202277 0.228309 F\n0.592836 0.702277 0.771691 F\n0.407164 0.797723 0.271691 F\n0.092836 0.297723 0.728309 F\n0.092836 0.797723 0.771691 F\n0.407164 0.297723 0.228309 F\n0.592836 0.202277 0.728309 F\n0.907164 0.702277 0.271691 F\n0.131004 0.258909 0.144552 F\n0.368996 0.758909 0.855448 F\n0.631004 0.741091 0.355448 F\n0.868996 0.241091 0.644552 F\n0.868996 0.741091 0.855448 F\n0.631004 0.241091 0.144552 F\n0.368996 0.258909 0.644552 F\n0.131004 0.758909 0.355448 F\n0.170615 0.124984 0.097486 F\n0.329385 0.624984 0.902514 F\n0.670615 0.875016 0.402514 F\n0.829385 0.375016 0.597486 F\n0.829385 0.875016 0.902514 F\n0.670615 0.375016 0.097486 F\n0.329385 0.124984 0.597486 F\n0.170615 0.624984 0.402514 F\n0.227156 0.391166 0.005993 F\n0.272844 0.891166 0.994007 F\n0.727156 0.608834 0.494007 F\n0.772844 0.108834 0.505993 F\n0.772844 0.608834 0.994007 F\n0.727156 0.108834 0.005993 F\n0.272844 0.391166 0.505993 F\n0.227156 0.891166 0.494007 F\n0.967313 0.334474 0.048488 F\n0.532687 0.834474 0.951512 F\n0.467313 0.665526 0.451512 F\n0.032687 0.165526 0.548488 F\n0.032687 0.665526 0.951512 F\n0.467313 0.165526 0.048488 F\n0.532687 0.334474 0.548488 F\n0.967313 0.834474 0.451512 F\n0.204633 0.252069 0.013007 F\n0.295367 0.752069 0.986993 F\n0.704633 0.747931 0.486993 F\n0.795367 0.247931 0.513007 F\n0.795367 0.747931 0.986993 F\n0.704633 0.247931 0.013007 F\n0.295367 0.252069 0.513007 F\n0.204633 0.752069 0.486993 F\n0.398474 0.320065 0.094074 F\n0.101526 0.820065 0.905926 F\n0.898474 0.679935 0.405926 F\n0.601526 0.179935 0.594074 F\n0.601526 0.679935 0.905926 F\n0.898474 0.179935 0.094074 F\n0.101526 0.320065 0.594074 F\n0.398474 0.820065 0.405926 F\n0.159727 0.392158 0.142321 F\n0.340273 0.892158 0.857679 F\n0.659727 0.607842 0.357679 F\n0.840273 0.107842 0.642321 F\n0.840273 0.607842 0.857679 F\n0.659727 0.107842 0.142321 F\n0.340273 0.392158 0.642321 F\n0.159727 0.892158 0.357679 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Cr",
"Xe",
"F"
],
"chemical_system": "Cr-F-Xe",
"density": 3.160247147170878,
"density_atomic": 0.06118239390418808,
"volume": 3138.157691257928,
"volume_molar": 9.842930908245764,
"formula_full": "Cr16 Xe16 F160",
"formula_reduced": "CrXeF10",
"formula_anonymous": "ABC10",
"energy": -755.35957016,
"energy_per_atom": -3.9341644279166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -649.45557016,
"band_gap": 1.5185,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0007599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.385000Z",
"spacegroup": 61
},
{
"id": "mp-685089",
"created_at": "2022-09-04T14:39:08.683745Z",
"structure_string": "K57 Se34\n1.0\n5.756367 0.395566 2.229421\n2.109433 9.309306 0.847441\n-4.193818 0.976834 57.981620\nK Se\n57 34\ndirect\n0.065590 0.706824 0.021100 K\n0.320074 0.328282 0.017412 K\n0.059604 0.705485 0.192332 K\n0.172390 0.835153 0.120653 K\n0.304518 0.331468 0.188320 K\n0.427594 0.827776 0.051272 K\n0.554946 0.133897 0.120544 K\n0.816210 0.131458 0.046010 K\n0.069267 0.693009 0.353114 K\n0.199719 0.812426 0.281824 K\n0.299306 0.312736 0.354989 K\n0.763250 0.528211 0.085536 K\n0.451573 0.817083 0.218953 K\n0.557945 0.157790 0.281648 K\n0.248286 0.505902 0.414570 K\n0.680530 0.688775 0.148561 K\n0.825333 0.137691 0.212639 K\n0.071918 0.697935 0.520772 K\n0.917304 0.306523 0.150259 K\n0.181987 0.873538 0.448761 K\n0.301879 0.317245 0.521270 K\n0.422127 0.868712 0.384484 K\n0.578387 0.131643 0.445958 K\n0.253246 0.503779 0.581691 K\n0.699423 0.680804 0.305174 K\n0.819965 0.125842 0.382140 K\n0.070885 0.697735 0.687859 K\n0.901572 0.319326 0.314944 K\n0.178988 0.873101 0.616570 K\n0.301292 0.317517 0.688315 K\n0.744360 0.498003 0.417045 K\n0.423971 0.869017 0.552916 K\n0.577437 0.130945 0.613423 K\n0.252573 0.503867 0.748598 K\n0.699606 0.682890 0.477717 K\n0.822514 0.126898 0.549723 K\n0.070495 0.698087 0.854815 K\n0.930169 0.302227 0.478151 K\n0.178210 0.873213 0.783423 K\n0.301495 0.317490 0.855228 K\n0.747319 0.495980 0.584682 K\n0.423146 0.868892 0.719859 K\n0.576698 0.130776 0.780296 K\n0.254017 0.505546 0.915657 K\n0.699289 0.682674 0.644922 K\n0.821950 0.126978 0.716657 K\n0.929742 0.302294 0.645388 K\n0.178525 0.877642 0.951307 K\n0.746642 0.496052 0.751592 K\n0.421838 0.869511 0.887155 K\n0.578766 0.126462 0.948311 K\n0.698627 0.683041 0.811792 K\n0.819175 0.127421 0.884099 K\n0.928876 0.302231 0.812309 K\n0.750175 0.496160 0.918209 K\n0.702093 0.689912 0.978215 K\n0.938584 0.298561 0.978332 K\n0.280535 0.999697 0.001888 Se\n0.711534 0.001564 0.001602 Se\n0.362787 0.485320 0.133315 Se\n0.703496 0.481638 0.033326 Se\n0.266083 0.996319 0.167268 Se\n0.148127 0.191481 0.416660 Se\n0.328861 0.486375 0.302604 Se\n0.694082 0.486956 0.198354 Se\n0.302284 0.998884 0.499535 Se\n0.301211 0.996547 0.330589 Se\n0.813982 0.858982 0.082951 Se\n0.149032 0.190499 0.584473 Se\n0.727060 0.000142 0.167600 Se\n0.332187 0.505897 0.467524 Se\n0.656888 0.498835 0.364710 Se\n0.827462 0.869202 0.248965 Se\n0.148520 0.190699 0.751370 Se\n0.700208 0.001259 0.499488 Se\n0.700141 0.997453 0.330740 Se\n0.332086 0.505551 0.634801 Se\n0.668571 0.494295 0.531635 Se\n0.301417 0.998469 0.666725 Se\n0.846939 0.811364 0.414458 Se\n0.152013 0.191729 0.918489 Se\n0.331241 0.505738 0.801679 Se\n0.667756 0.494473 0.698642 Se\n0.300138 0.998776 0.833801 Se\n0.850580 0.809340 0.582107 Se\n0.699099 0.001487 0.666694 Se\n0.339160 0.510663 0.968295 Se\n0.666733 0.495165 0.865576 Se\n0.849912 0.809285 0.749028 Se\n0.698242 0.001165 0.833737 Se\n0.849431 0.809919 0.916538 Se\n",
"nsites": 91,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 2.5948294013221873,
"density_atomic": 0.028942287420293738,
"volume": 3144.188248790338,
"volume_molar": 20.8074112199487,
"formula_full": "K57 Se34",
"formula_reduced": "K57Se34",
"formula_anonymous": "A34B57",
"energy": -289.33466777,
"energy_per_atom": -3.179501843626374,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.28666777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0472699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 1
}
]
}