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_above_hull&page=10137",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10135",
"results": [
{
"id": "mp-2863",
"created_at": "2022-09-04T14:40:19.428908Z",
"structure_string": "Ce1 Cd3\n1.0\n0.000000 3.663053 3.663053\n3.663053 0.000000 3.663053\n3.663053 3.663053 0.000000\nCe Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Cd"
],
"chemical_system": "Cd-Ce",
"density": 8.063535672946301,
"density_atomic": 0.04069118976894905,
"volume": 98.3013773426785,
"volume_molar": 14.799618281487119,
"formula_full": "Ce1 Cd3",
"formula_reduced": "CeCd3",
"formula_anonymous": "AB3",
"energy": -9.53487689,
"energy_per_atom": -2.3837192225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.53487689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9037581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.172000Z",
"spacegroup": 225
},
{
"id": "mp-757819",
"created_at": "2022-09-04T14:40:19.430223Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.418997 0.000000 0.000000\n0.000000 8.537772 0.000000\n0.000000 8.111377 15.169438\nLi Ni P O\n12 12 12 48\ndirect\n0.978796 0.295531 0.932861 Li\n0.028185 0.642126 0.585625 Li\n0.063303 0.001299 0.243141 Li\n0.563303 0.998701 0.256859 Li\n0.528185 0.357874 0.914375 Li\n0.478796 0.704469 0.567139 Li\n0.521204 0.295531 0.432861 Li\n0.471815 0.642126 0.085625 Li\n0.436697 0.001299 0.743141 Li\n0.936697 0.998701 0.756859 Li\n0.971815 0.357874 0.414375 Li\n0.021204 0.704469 0.067139 Li\n0.688944 0.646813 0.405249 Ni\n0.814126 0.327703 0.762063 Ni\n0.680221 0.001770 0.079100 Ni\n0.180221 0.998230 0.420900 Ni\n0.314126 0.672297 0.737937 Ni\n0.188944 0.353187 0.094751 Ni\n0.811056 0.646813 0.905249 Ni\n0.685874 0.327703 0.262063 Ni\n0.819779 0.001770 0.579100 Ni\n0.319779 0.998230 0.920900 Ni\n0.185874 0.672297 0.237937 Ni\n0.311056 0.353187 0.594751 Ni\n0.264905 0.657169 0.405907 P\n0.227085 0.308322 0.767097 P\n0.260389 0.029716 0.077812 P\n0.760389 0.970284 0.422188 P\n0.727085 0.691678 0.732903 P\n0.764905 0.342831 0.094093 P\n0.235095 0.657169 0.905907 P\n0.272915 0.308322 0.267097 P\n0.239611 0.029716 0.577812 P\n0.739611 0.970284 0.922188 P\n0.772915 0.691678 0.232903 P\n0.735095 0.342831 0.594093 P\n0.442715 0.579584 0.389905 O\n0.886620 0.401927 0.637866 O\n0.383938 0.255198 0.834925 O\n0.226957 0.584111 0.505914 O\n0.787220 0.099671 0.959944 O\n0.760709 0.804994 0.282008 O\n0.260991 0.922982 0.180268 O\n0.050832 0.267432 0.822182 O\n0.446323 0.118733 0.040702 O\n0.232002 0.507156 0.694564 O\n0.125417 0.187268 0.045920 O\n0.269876 0.863346 0.361314 O\n0.769876 0.136654 0.138686 O\n0.625417 0.812732 0.454080 O\n0.732002 0.492844 0.805436 O\n0.946323 0.881267 0.459298 O\n0.550832 0.732568 0.677818 O\n0.760991 0.077018 0.319732 O\n0.260709 0.195006 0.217992 O\n0.287220 0.900329 0.540056 O\n0.726957 0.415889 0.994086 O\n0.883938 0.744802 0.665075 O\n0.386620 0.598073 0.862134 O\n0.942715 0.420416 0.110095 O\n0.057285 0.579584 0.889905 O\n0.613380 0.401927 0.137866 O\n0.116062 0.255198 0.334925 O\n0.273043 0.584111 0.005914 O\n0.712780 0.099671 0.459944 O\n0.739291 0.804994 0.782008 O\n0.239009 0.922982 0.680268 O\n0.449168 0.267432 0.322182 O\n0.053677 0.118733 0.540702 O\n0.267998 0.507156 0.194564 O\n0.374583 0.187268 0.545920 O\n0.230124 0.863346 0.861314 O\n0.730124 0.136654 0.638686 O\n0.767998 0.492844 0.305436 O\n0.874583 0.812732 0.954080 O\n0.553677 0.881267 0.959298 O\n0.949168 0.732568 0.177818 O\n0.739009 0.077018 0.819732 O\n0.239291 0.195006 0.717992 O\n0.212780 0.900329 0.040056 O\n0.773043 0.415889 0.494086 O\n0.616062 0.744802 0.165075 O\n0.113380 0.598073 0.362134 O\n0.557285 0.420416 0.610095 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.3306747618049815,
"density_atomic": 0.08742186082844543,
"volume": 960.858064607428,
"volume_molar": 6.888598232675125,
"formula_full": "Li12 Ni12 P12 O48",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -585.08760405,
"energy_per_atom": -6.9653286196428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.61960405,
"band_gap": 3.391,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.595000Z",
"spacegroup": 14
},
{
"id": "mp-1188513",
"created_at": "2022-09-04T14:40:19.439603Z",
"structure_string": "Ho4 Si12\n1.0\n-3.601168 3.601168 5.383406\n3.601168 -3.601168 5.383406\n3.601168 3.601168 -5.383406\nHo Si\n4 12\ndirect\n0.829571 0.829571 0.000000 Ho\n0.170429 0.170429 0.000000 Ho\n0.250000 0.750000 0.500000 Ho\n0.750000 0.250000 0.500000 Ho\n0.327974 0.000000 0.327974 Si\n0.672026 0.000000 0.672026 Si\n0.000000 0.672026 0.672026 Si\n0.000000 0.327974 0.327974 Si\n0.199862 0.199862 0.627433 Si\n0.572429 0.572429 0.372567 Si\n0.199862 0.572429 0.000000 Si\n0.572429 0.199862 0.000000 Si\n0.800138 0.800138 0.372567 Si\n0.427571 0.427571 0.627433 Si\n0.800138 0.427571 0.000000 Si\n0.427571 0.800138 0.000000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ho",
"Si"
],
"chemical_system": "Ho-Si",
"density": 5.9269363923588925,
"density_atomic": 0.05729491670977867,
"volume": 279.25688558107703,
"volume_molar": 10.510776707302876,
"formula_full": "Ho4 Si12",
"formula_reduced": "HoSi3",
"formula_anonymous": "AB3",
"energy": -88.15655518,
"energy_per_atom": -5.50978469875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.00855518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.338000Z",
"spacegroup": 139
},
{
"id": "mp-531302",
"created_at": "2022-09-04T14:40:19.444578Z",
"structure_string": "La20 Si12 O54\n1.0\n7.305950 0.000000 0.000000\n0.000000 9.963603 0.000000\n0.000000 9.934849 16.914535\nLa Si O\n20 12 54\ndirect\n0.489130 0.757741 0.996317 La\n0.502712 0.994553 0.611012 La\n0.751461 0.661525 0.834441 La\n0.252252 0.667834 0.834039 La\n0.998309 0.760657 0.615637 La\n0.510870 0.757741 0.496317 La\n0.495656 0.221595 0.895717 La\n0.497288 0.994553 0.111012 La\n0.755742 0.327247 0.671504 La\n0.254878 0.337558 0.669640 La\n0.747748 0.667834 0.334039 La\n0.248539 0.661525 0.334441 La\n0.003895 0.999938 0.881404 La\n0.001691 0.760657 0.115637 La\n0.043085 0.229423 0.502668 La\n0.504344 0.221595 0.395717 La\n0.745122 0.337558 0.169640 La\n0.244258 0.327247 0.171504 La\n0.996105 0.999938 0.381404 La\n0.956915 0.229423 0.002668 La\n0.001841 0.966791 0.701797 Si\n0.996876 0.623340 0.985922 Si\n0.505740 0.591172 0.689720 Si\n0.002186 0.407312 0.814025 Si\n0.998159 0.966791 0.201797 Si\n0.003124 0.623340 0.485922 Si\n0.495490 0.383879 0.518741 Si\n0.498557 0.030360 0.797791 Si\n0.494260 0.591172 0.189720 Si\n0.997814 0.407312 0.314025 Si\n0.504510 0.383879 0.018741 Si\n0.501443 0.030360 0.297791 Si\n0.175030 0.743558 0.952899 O\n0.814010 0.736412 0.955001 O\n0.996844 0.865084 0.799742 O\n0.498881 0.840831 0.834015 O\n0.824787 0.907638 0.671480 O\n0.186679 0.911113 0.674271 O\n0.585275 0.967103 0.499981 O\n0.006847 0.987823 0.498663 O\n0.005726 0.529453 0.936606 O\n0.499488 0.662704 0.749033 O\n0.500731 0.504044 0.922320 O\n0.018811 0.599758 0.764288 O\n0.327225 0.651709 0.628807 O\n0.693161 0.646016 0.635954 O\n0.809831 0.374420 0.863744 O\n0.173859 0.337420 0.876566 O\n0.185990 0.736412 0.455001 O\n0.824970 0.743558 0.452899 O\n0.003156 0.865084 0.299742 O\n0.501119 0.840831 0.334015 O\n0.501605 0.398727 0.737761 O\n0.997044 0.515413 0.582729 O\n0.813321 0.911113 0.174271 O\n0.175213 0.907638 0.171480 O\n0.998809 0.329555 0.757455 O\n0.550618 0.475757 0.567123 O\n0.414725 0.967103 0.999981 O\n0.994274 0.529453 0.436606 O\n0.500512 0.662704 0.249033 O\n0.310241 0.089118 0.821596 O\n0.676206 0.081875 0.832345 O\n0.499269 0.504044 0.422320 O\n0.981189 0.599758 0.264288 O\n0.998638 0.154861 0.668430 O\n0.508282 0.130395 0.700397 O\n0.651873 0.248355 0.543543 O\n0.283496 0.336812 0.551286 O\n0.306839 0.646016 0.135954 O\n0.672775 0.651709 0.128807 O\n0.826141 0.337420 0.376566 O\n0.190169 0.374420 0.363744 O\n0.326606 0.143123 0.503590 O\n0.498395 0.398727 0.237761 O\n0.002956 0.515413 0.082729 O\n0.001191 0.329555 0.257455 O\n0.449382 0.475757 0.067123 O\n0.323794 0.081875 0.332345 O\n0.689759 0.089118 0.321596 O\n0.001362 0.154861 0.168430 O\n0.491718 0.130395 0.200397 O\n0.716504 0.336812 0.051286 O\n0.348127 0.248355 0.043543 O\n0.673394 0.143123 0.003590 O\n0.993153 0.987823 0.998663 O\n",
"nsites": 86,
"nelements": 3,
"elements": [
"La",
"Si",
"O"
],
"chemical_system": "La-O-Si",
"density": 5.366376079985152,
"density_atomic": 0.06984660119857339,
"volume": 1231.2696469725508,
"volume_molar": 8.621952473935126,
"formula_full": "La20 Si12 O54",
"formula_reduced": "La10(Si2O9)3",
"formula_anonymous": "A6B10C27",
"energy": -751.5753609699999,
"energy_per_atom": -8.739248383372091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -714.47736097,
"band_gap": 3.7138,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.813000Z",
"spacegroup": 7
},
{
"id": "mp-772075",
"created_at": "2022-09-04T14:40:19.889094Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n-9.810100 0.000000 0.000000\n4.900342 8.509622 0.000000\n-0.013286 -0.027991 -13.926594\nLi V P O\n12 6 16 58\ndirect\n0.233517 0.910088 0.060249 Li\n0.680412 0.906186 0.561679 Li\n0.332896 0.663860 0.884425 Li\n0.673824 0.771413 0.060290 Li\n0.093223 0.328163 0.061273 Li\n0.776878 0.689783 0.441692 Li\n0.227760 0.317298 0.562775 Li\n0.901260 0.666921 0.937776 Li\n0.664832 0.334900 0.614212 Li\n0.303185 0.079206 0.440042 Li\n0.911580 0.224009 0.439517 Li\n0.014020 0.041462 0.992365 Li\n0.565965 0.566536 0.248600 V\n0.435559 0.430629 0.754108 V\n0.002146 0.567857 0.745240 V\n0.000363 0.433410 0.250358 V\n0.432846 0.999025 0.248488 V\n0.567007 0.004153 0.754718 V\n0.223987 0.910483 0.842912 P\n0.085710 0.769190 0.340441 P\n0.678764 0.912657 0.343502 P\n0.333105 0.666599 0.125205 P\n0.338570 0.666437 0.628508 P\n0.683054 0.773663 0.842177 P\n0.768944 0.677311 0.656623 P\n0.089950 0.316780 0.844697 P\n0.913181 0.683196 0.155744 P\n0.234514 0.320929 0.343828 P\n0.309325 0.224700 0.158290 P\n0.665514 0.332404 0.371487 P\n0.671439 0.337731 0.873265 P\n0.319276 0.088929 0.656412 P\n0.908700 0.229269 0.658936 P\n0.775436 0.085070 0.158549 P\n0.244666 0.001099 0.566782 O\n0.252839 0.914212 0.340741 O\n0.994466 0.768767 0.064692 O\n0.077145 0.744543 0.838625 O\n0.372766 0.892363 0.831545 O\n0.319749 0.809879 0.163682 O\n0.518421 0.900271 0.321711 O\n0.793665 0.996024 0.076634 O\n0.663157 0.917921 0.840291 O\n0.185338 0.655201 0.674786 O\n0.095311 0.617584 0.321367 O\n0.481983 0.819983 0.671475 O\n0.333985 0.667175 0.016716 O\n0.338807 0.663105 0.521874 O\n0.489749 0.679941 0.163842 O\n0.100471 0.479066 0.834374 O\n0.189363 0.510743 0.163293 O\n0.662792 0.748086 0.342001 O\n0.784638 0.784435 0.748847 O\n0.752027 0.756650 0.568956 O\n0.771218 0.769631 0.930289 O\n0.518028 0.624674 0.832396 O\n0.344074 0.520873 0.671482 O\n0.744905 0.662451 0.161272 O\n0.381632 0.481592 0.321305 O\n0.085290 0.336065 0.342369 O\n0.007337 0.795507 0.244447 O\n0.989844 0.758089 0.425698 O\n0.004405 0.247794 0.570051 O\n0.915494 0.660520 0.657558 O\n0.624155 0.511242 0.671060 O\n0.255702 0.340140 0.837479 O\n0.671052 0.485278 0.332178 O\n0.464460 0.379685 0.166949 O\n0.200958 0.207441 0.077404 O\n0.250723 0.249885 0.435574 O\n0.213753 0.203790 0.257854 O\n0.332037 0.252696 0.659695 O\n0.820895 0.484983 0.830006 O\n0.905623 0.525800 0.170448 O\n0.525627 0.340761 0.827431 O\n0.673569 0.345452 0.979603 O\n0.664043 0.332729 0.479767 O\n0.512813 0.185044 0.332157 O\n0.881382 0.370772 0.673326 O\n0.814106 0.326211 0.334594 O\n0.338495 0.082501 0.160298 O\n0.213858 0.999801 0.749469 O\n0.220268 0.992456 0.932994 O\n0.487277 0.113777 0.674160 O\n0.664089 0.185799 0.829028 O\n0.620153 0.085052 0.167256 O\n0.917660 0.256330 0.162072 O\n0.008728 0.227587 0.933856 O\n0.996435 0.213355 0.751374 O\n0.746921 0.078240 0.657067 O\n0.750725 0.000217 0.435582 O\n0.795900 0.009118 0.257726 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.588780530776634,
"density_atomic": 0.0791332876268801,
"volume": 1162.59544824913,
"volume_molar": 7.610123300316909,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.71404323,
"energy_per_atom": -7.562109165543478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.66804323,
"band_gap": 1.4841,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2145392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.784000Z",
"spacegroup": 1
},
{
"id": "mp-1246593",
"created_at": "2022-09-04T14:40:19.451132Z",
"structure_string": "Li24 Sb8 N16\n1.0\n9.160757 0.000000 0.000000\n6.107171 8.636845 0.000000\n-6.107171 4.318422 7.479726\nLi Sb N\n24 8 16\ndirect\n0.285662 0.968544 0.051810 Li\n0.714338 0.754206 0.448190 Li\n0.714338 0.531456 0.766147 Li\n0.285662 0.745794 0.733853 Li\n0.182043 0.766147 0.202397 Li\n0.817957 0.733853 0.020354 Li\n0.182043 0.051810 0.479646 Li\n0.817957 0.448190 0.297603 Li\n0.777250 0.020354 0.745794 Li\n0.777250 0.202397 0.531456 Li\n0.222750 0.297603 0.754206 Li\n0.222750 0.479646 0.968544 Li\n0.714338 0.031456 0.948190 Li\n0.285662 0.245794 0.551810 Li\n0.285662 0.468544 0.233853 Li\n0.714338 0.254206 0.266147 Li\n0.817957 0.233853 0.797603 Li\n0.182043 0.266147 0.979646 Li\n0.817957 0.948190 0.520354 Li\n0.182043 0.551810 0.702397 Li\n0.222750 0.979646 0.254206 Li\n0.222750 0.797603 0.468544 Li\n0.777250 0.702397 0.245794 Li\n0.777250 0.520354 0.031456 Li\n0.288801 0.000000 0.788801 Sb\n0.711199 0.788801 0.711199 Sb\n0.711199 0.500000 0.500000 Sb\n0.288801 0.711199 0.000000 Sb\n0.711199 0.000000 0.211199 Sb\n0.288801 0.211199 0.288801 Sb\n0.288801 0.500000 0.500000 Sb\n0.711199 0.288801 0.000000 Sb\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.004463 0.750000 N\n0.500000 0.495537 0.250000 N\n0.000000 0.250000 0.754463 N\n0.000000 0.750000 0.745537 N\n0.491073 0.754463 0.495537 N\n0.508927 0.745537 0.004463 N\n0.500000 0.995537 0.250000 N\n0.500000 0.504463 0.750000 N\n0.000000 0.750000 0.245537 N\n0.000000 0.250000 0.254463 N\n0.508927 0.245537 0.504463 N\n0.491073 0.254463 0.995537 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Sb",
"N"
],
"chemical_system": "Li-N-Sb",
"density": 3.829453223475122,
"density_atomic": 0.08110900237134834,
"volume": 591.7962075311623,
"volume_molar": 7.424750131222565,
"formula_full": "Li24 Sb8 N16",
"formula_reduced": "Li3SbN2",
"formula_anonymous": "AB2C3",
"energy": -221.49694411,
"energy_per_atom": -4.614519668958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.72094411,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027975,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.550000Z",
"spacegroup": 206
},
{
"id": "mp-755069",
"created_at": "2022-09-04T14:40:19.457648Z",
"structure_string": "Li1 Al2 Fe1 O6\n1.0\n4.266463 2.452717 0.000000\n-4.266463 2.452717 0.000000\n0.000000 1.759484 5.022945\nLi Al Fe O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.667884 0.332116 0.000000 Al\n0.332116 0.667884 0.000000 Al\n0.000000 0.000000 0.000000 Fe\n0.924079 0.598787 0.196087 O\n0.735028 0.735028 0.804558 O\n0.401213 0.075921 0.803913 O\n0.598787 0.924079 0.196087 O\n0.264972 0.264972 0.195442 O\n0.075921 0.401213 0.803913 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Li-O",
"density": 3.3605130809359323,
"density_atomic": 0.09512532568288648,
"volume": 105.12447582399237,
"volume_molar": 6.33074390733299,
"formula_full": "Li1 Al2 Fe1 O6",
"formula_reduced": "LiAl2FeO6",
"formula_anonymous": "ABC2D6",
"energy": -71.4932144,
"energy_per_atom": -7.14932144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.1152144,
"band_gap": 0.5351999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0002031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.564000Z",
"spacegroup": 12
},
{
"id": "mp-9927",
"created_at": "2022-09-04T14:40:19.458929Z",
"structure_string": "Mg1 Rh1 F6\n1.0\n4.803538 -2.582815 0.000000\n4.803538 2.582815 0.000000\n3.414783 0.000000 4.252548\nMg Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Rh\n0.123110 0.367399 0.757053 F\n0.757053 0.123110 0.367399 F\n0.632601 0.242947 0.876890 F\n0.242947 0.876890 0.632601 F\n0.876890 0.632601 0.242947 F\n0.367399 0.757053 0.123110 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Rh",
"F"
],
"chemical_system": "F-Mg-Rh",
"density": 3.7957211986341433,
"density_atomic": 0.07581519150956899,
"volume": 105.5197492838923,
"volume_molar": 7.943184789343858,
"formula_full": "Mg1 Rh1 F6",
"formula_reduced": "MgRhF6",
"formula_anonymous": "ABC6",
"energy": -40.98964154,
"energy_per_atom": -5.1237051925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.21764154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.178000Z",
"spacegroup": 148
},
{
"id": "mp-1187260",
"created_at": "2022-09-04T14:40:19.460760Z",
"structure_string": "Ta1 In1 O3\n1.0\n4.067159 0.000000 0.000000\n0.000000 4.067159 0.000000\n0.000000 0.000000 4.067159\nTa In O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ta",
"In",
"O"
],
"chemical_system": "In-O-Ta",
"density": 8.484693137654336,
"density_atomic": 0.07431843431404782,
"volume": 67.27805888471052,
"volume_molar": 8.103158813265907,
"formula_full": "Ta1 In1 O3",
"formula_reduced": "TaInO3",
"formula_anonymous": "ABC3",
"energy": -42.00440374,
"energy_per_atom": -8.400880748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.94340374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.159000Z",
"spacegroup": 221
},
{
"id": "mp-569569",
"created_at": "2022-09-04T14:40:19.465613Z",
"structure_string": "Sm2 Al4 Cl16\n1.0\n6.947478 0.000000 0.000000\n0.000000 7.332794 0.000000\n0.000000 0.918031 12.711105\nSm Al Cl\n2 4 16\ndirect\n0.841767 0.500000 0.750000 Sm\n0.158233 0.500000 0.250000 Sm\n0.261724 0.325836 0.919853 Al\n0.738276 0.674164 0.080147 Al\n0.261724 0.674164 0.580147 Al\n0.738276 0.325836 0.419853 Al\n0.305089 0.267758 0.087458 Cl\n0.172590 0.605513 0.879816 Cl\n0.025097 0.171243 0.860310 Cl\n0.827410 0.605513 0.379816 Cl\n0.528597 0.738946 0.658982 Cl\n0.471403 0.738946 0.158982 Cl\n0.694911 0.267758 0.587458 Cl\n0.305089 0.732242 0.412542 Cl\n0.528597 0.261054 0.841018 Cl\n0.471403 0.261054 0.341018 Cl\n0.172590 0.394487 0.620184 Cl\n0.827410 0.394487 0.120184 Cl\n0.694911 0.732242 0.912542 Cl\n0.974903 0.828757 0.139690 Cl\n0.974903 0.171243 0.360310 Cl\n0.025097 0.828757 0.639690 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Cl"
],
"chemical_system": "Al-Cl-Sm",
"density": 2.5024870749664396,
"density_atomic": 0.03397368923272692,
"volume": 647.5599352574096,
"volume_molar": 17.7258958211664,
"formula_full": "Sm2 Al4 Cl16",
"formula_reduced": "Sm(AlCl4)2",
"formula_anonymous": "AB2C8",
"energy": -99.04236057,
"energy_per_atom": -4.501925480454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.21836057000002,
"band_gap": 0.1069,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.081000Z",
"spacegroup": 13
},
{
"id": "mp-1021319",
"created_at": "2022-09-04T14:40:19.467406Z",
"structure_string": "Mg12 Ti2 B2\n1.0\n4.736260 0.000000 0.000000\n0.000000 5.711420 0.000000\n0.000000 0.000000 11.084998\nMg Ti B\n12 2 2\ndirect\n0.500000 0.249284 0.428808 Mg\n0.500000 0.750716 0.428808 Mg\n0.000000 0.750298 0.082024 Mg\n0.000000 0.249702 0.082024 Mg\n0.000000 0.000000 0.330273 Mg\n0.000000 0.500000 0.309674 Mg\n0.500000 0.749284 0.928808 Mg\n0.500000 0.250716 0.928808 Mg\n0.000000 0.250298 0.582024 Mg\n0.000000 0.749702 0.582024 Mg\n0.000000 0.500000 0.830273 Mg\n0.000000 0.000000 0.809674 Mg\n0.500000 0.000000 0.179167 Ti\n0.500000 0.500000 0.679167 Ti\n0.500000 0.500000 0.159220 B\n0.500000 0.000000 0.659220 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"B"
],
"chemical_system": "B-Mg-Ti",
"density": 2.2650309584166477,
"density_atomic": 0.05335863736208488,
"volume": 299.8577323372418,
"volume_molar": 11.286159200682963,
"formula_full": "Mg12 Ti2 B2",
"formula_reduced": "Mg6TiB",
"formula_anonymous": "ABC6",
"energy": -42.08057441,
"energy_per_atom": -2.630035900625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.08057441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0228175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.798000Z",
"spacegroup": 38
},
{
"id": "mp-13415",
"created_at": "2022-09-04T14:40:19.468110Z",
"structure_string": "Ta6 B4\n1.0\n6.214345 0.000000 0.000000\n0.000000 6.214345 0.000000\n0.000000 0.000000 3.301425\nTa B\n6 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.323049 0.823049 0.500000 Ta\n0.823049 0.676951 0.500000 Ta\n0.176951 0.323049 0.500000 Ta\n0.676951 0.176951 0.500000 Ta\n0.108332 0.608332 0.000000 B\n0.608332 0.891668 0.000000 B\n0.391668 0.108332 0.000000 B\n0.891668 0.391668 0.000000 B\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ta",
"B"
],
"chemical_system": "B-Ta",
"density": 14.70362601339527,
"density_atomic": 0.07843462851491194,
"volume": 127.49470724016761,
"volume_molar": 7.677910731552805,
"formula_full": "Ta6 B4",
"formula_reduced": "Ta3B2",
"formula_anonymous": "A2B3",
"energy": -104.58887113,
"energy_per_atom": -10.458887113,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.58887113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.524000Z",
"spacegroup": 127
}
]
}