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=10204",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10202",
"results": [
{
"id": "mp-1096323",
"created_at": "2022-09-04T14:45:25.368021Z",
"structure_string": "Mg1 Si1 Ru2\n1.0\n-4.882374 5.413251 7.653177\n4.882374 -5.413251 7.653177\n4.882374 5.413251 -7.653177\nMg Si Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Si\n0.000000 0.279383 0.279383 Ru\n0.000000 0.720617 0.720617 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Ru"
],
"chemical_system": "Mg-Ru-Si",
"density": 0.5223937473207285,
"density_atomic": 0.004943892664488485,
"volume": 809.079053987483,
"volume_molar": 121.80969872700656,
"formula_full": "Mg1 Si1 Ru2",
"formula_reduced": "MgSiRu2",
"formula_anonymous": "ABC2",
"energy": -14.9707493,
"energy_per_atom": -3.742687325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.9707493,
"band_gap": 0.0203999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.833000Z",
"spacegroup": 71
},
{
"id": "mp-29039",
"created_at": "2022-09-04T14:44:42.720643Z",
"structure_string": "P12 Ru4 O36\n1.0\n15.562664 0.000000 0.000000\n0.000000 6.401879 0.000000\n0.000000 2.418066 8.121245\nP Ru O\n12 4 36\ndirect\n0.456193 0.848562 0.222450 P\n0.956193 0.151438 0.277550 P\n0.543807 0.151438 0.777550 P\n0.043807 0.848562 0.722450 P\n0.614090 0.591475 0.204065 P\n0.114090 0.408525 0.295935 P\n0.385910 0.408525 0.795935 P\n0.885910 0.591475 0.704065 P\n0.660007 0.210331 0.483702 P\n0.160007 0.789669 0.016298 P\n0.339993 0.789669 0.516298 P\n0.839993 0.210331 0.983702 P\n0.636175 0.119552 0.124134 Ru\n0.136175 0.880448 0.375866 Ru\n0.363825 0.880448 0.875866 Ru\n0.863825 0.119552 0.624134 Ru\n0.378542 0.817550 0.124635 O\n0.878542 0.182450 0.375365 O\n0.621458 0.182450 0.875365 O\n0.121458 0.817550 0.624635 O\n0.506286 0.057882 0.159966 O\n0.006286 0.942118 0.340034 O\n0.493714 0.942118 0.840034 O\n0.993714 0.057882 0.659966 O\n0.611230 0.445232 0.094064 O\n0.111230 0.554768 0.405936 O\n0.388770 0.554768 0.905936 O\n0.888770 0.445232 0.594064 O\n0.663436 0.800685 0.140281 O\n0.163436 0.199315 0.359719 O\n0.336564 0.199315 0.859719 O\n0.836564 0.800685 0.640281 O\n0.846598 0.464057 0.881368 O\n0.346598 0.535943 0.618632 O\n0.153402 0.535943 0.118632 O\n0.653402 0.464057 0.381368 O\n0.926349 0.174400 0.092787 O\n0.426349 0.825600 0.407213 O\n0.073651 0.825600 0.907213 O\n0.573651 0.174400 0.592787 O\n0.982755 0.638220 0.753522 O\n0.482755 0.361780 0.746478 O\n0.017245 0.361780 0.246478 O\n0.517245 0.638220 0.253522 O\n0.765039 0.185501 0.097109 O\n0.265039 0.814499 0.402891 O\n0.234961 0.814499 0.902891 O\n0.734961 0.185501 0.597109 O\n0.849776 0.064953 0.872425 O\n0.349776 0.935047 0.627575 O\n0.150224 0.935047 0.127575 O\n0.650224 0.064953 0.372425 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"P",
"Ru",
"O"
],
"chemical_system": "O-P-Ru",
"density": 2.7745569200827047,
"density_atomic": 0.06426719257350175,
"volume": 809.1220095000746,
"volume_molar": 9.370474294660589,
"formula_full": "P12 Ru4 O36",
"formula_reduced": "P3RuO9",
"formula_anonymous": "AB3C9",
"energy": -399.29465964,
"energy_per_atom": -7.678743454615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.56265964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8862287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.941000Z",
"spacegroup": 14
},
{
"id": "mp-1194712",
"created_at": "2022-09-04T14:42:14.440750Z",
"structure_string": "Pr10 Si4 Se6 O34 F2\n1.0\n6.922515 0.001066 1.610361\n2.825831 8.958612 3.314529\n-0.000747 -0.003854 13.046824\nPr Si Se O F\n10 4 6 34 2\ndirect\n0.799632 0.918442 0.622753 Pr\n0.200368 0.081558 0.377247 Pr\n0.851172 0.970999 0.260304 Pr\n0.148828 0.029001 0.739696 Pr\n0.595771 0.636759 0.396401 Pr\n0.404229 0.363241 0.603599 Pr\n0.809741 0.420500 0.143746 Pr\n0.190259 0.579500 0.856254 Pr\n0.797747 0.474896 0.733708 Pr\n0.202253 0.525104 0.266292 Pr\n0.381719 0.778354 0.616479 Si\n0.618281 0.221646 0.383521 Si\n0.978671 0.293470 0.528534 Si\n0.021329 0.706530 0.471466 Si\n0.585138 0.128089 0.838462 Se\n0.414862 0.871911 0.161538 Se\n0.965030 0.794380 0.025757 Se\n0.034970 0.205620 0.974243 Se\n0.587190 0.725867 0.891448 Se\n0.412810 0.274133 0.108552 Se\n0.408989 0.837825 0.481349 O\n0.591011 0.162175 0.518651 O\n0.481058 0.595788 0.654810 O\n0.518942 0.404212 0.345190 O\n0.470653 0.875082 0.665771 O\n0.529347 0.124918 0.334229 O\n0.145823 0.810346 0.681945 O\n0.854177 0.189654 0.318055 O\n0.745535 0.405794 0.525745 O\n0.254465 0.594206 0.474255 O\n0.877742 0.670725 0.587575 O\n0.122258 0.329275 0.412425 O\n0.926776 0.697778 0.369237 O\n0.073224 0.302222 0.630763 O\n0.989059 0.888789 0.442176 O\n0.010941 0.111211 0.557824 O\n0.592119 0.304569 0.760136 O\n0.407881 0.695431 0.239864 O\n0.796020 0.015520 0.778997 O\n0.203980 0.984480 0.221003 O\n0.596698 0.878696 0.227605 O\n0.403302 0.121304 0.772395 O\n0.939363 0.191276 0.870000 O\n0.060637 0.808724 0.130000 O\n0.141632 0.827590 0.910983 O\n0.858368 0.172410 0.089017 O\n0.952871 0.398404 0.951208 O\n0.047129 0.601596 0.048792 O\n0.357671 0.339892 0.977364 O\n0.642329 0.660108 0.022636 O\n0.524053 0.584762 0.870149 O\n0.475947 0.415238 0.129851 O\n0.825624 0.695385 0.810679 O\n0.174376 0.304615 0.189321 O\n0.846504 0.546433 0.257299 F\n0.153496 0.453567 0.742701 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Pr",
"Si",
"Se",
"O",
"F"
],
"chemical_system": "F-O-Pr-Se-Si",
"density": 5.288803673107737,
"density_atomic": 0.06920792870420071,
"volume": 809.1558445470565,
"volume_molar": 8.701518558284024,
"formula_full": "Pr10 Si4 Se6 O34 F2",
"formula_reduced": "Pr5Si2Se3O17F",
"formula_anonymous": "AB2C3D5E17",
"energy": -431.58899899,
"energy_per_atom": -7.706946410535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.30699899,
"band_gap": 3.9696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004684,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.198000Z",
"spacegroup": 2
},
{
"id": "mp-556908",
"created_at": "2022-09-04T14:42:59.606130Z",
"structure_string": "Nd10 As8 Cl6 O24\n1.0\n5.489442 0.000000 0.000000\n0.000000 10.419491 0.000000\n0.000000 9.447866 14.147762\nNd As Cl O\n10 8 6 24\ndirect\n0.764560 0.495672 0.585713 Nd\n0.744045 0.836600 0.968172 Nd\n0.235440 0.495672 0.085713 Nd\n0.708059 0.500000 0.250000 Nd\n0.744045 0.163400 0.531828 Nd\n0.255955 0.163400 0.031828 Nd\n0.235440 0.504328 0.414287 Nd\n0.291941 0.500000 0.750000 Nd\n0.764560 0.504328 0.914287 Nd\n0.255955 0.836600 0.468172 Nd\n0.261616 0.229177 0.361768 As\n0.738384 0.229177 0.861768 As\n0.763250 0.756692 0.350298 As\n0.738384 0.770823 0.638232 As\n0.236750 0.756692 0.850298 As\n0.236750 0.243308 0.649702 As\n0.763250 0.243308 0.149702 As\n0.261616 0.770823 0.138232 As\n0.753656 0.996736 0.080028 Cl\n0.753656 0.003264 0.419972 Cl\n0.747699 0.000000 0.750000 Cl\n0.252301 0.000000 0.250000 Cl\n0.246344 0.996736 0.580028 Cl\n0.246344 0.003264 0.919972 Cl\n0.488490 0.327733 0.563684 O\n0.000715 0.315878 0.054597 O\n0.999285 0.315878 0.554597 O\n0.511510 0.327733 0.063684 O\n0.652239 0.637573 0.757851 O\n0.172823 0.593304 0.844500 O\n0.005777 0.679991 0.120740 O\n0.994223 0.679991 0.620740 O\n0.999285 0.684122 0.945403 O\n0.827177 0.593304 0.344500 O\n0.347761 0.362427 0.242149 O\n0.994223 0.320009 0.879260 O\n0.005777 0.320009 0.379260 O\n0.000715 0.684122 0.445403 O\n0.513351 0.689178 0.596893 O\n0.488490 0.672267 0.936316 O\n0.486649 0.310822 0.403107 O\n0.652239 0.362427 0.742149 O\n0.511510 0.672267 0.436316 O\n0.172823 0.406696 0.655500 O\n0.347761 0.637573 0.257851 O\n0.827177 0.406696 0.155500 O\n0.513351 0.310822 0.903107 O\n0.486649 0.689178 0.096893 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Nd",
"As",
"Cl",
"O"
],
"chemical_system": "As-Cl-Nd-O",
"density": 5.4143104422339,
"density_atomic": 0.05931694662958176,
"volume": 809.212252608803,
"volume_molar": 10.152479354014352,
"formula_full": "Nd10 As8 Cl6 O24",
"formula_reduced": "Nd5As4(ClO4)3",
"formula_anonymous": "A3B4C5D12",
"energy": -352.43373315,
"energy_per_atom": -7.342369440625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.26173315,
"band_gap": 3.6034,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.386000Z",
"spacegroup": 13
},
{
"id": "mp-559284",
"created_at": "2022-09-04T14:39:45.576565Z",
"structure_string": "Rb8 Al8 B8 O28\n1.0\n7.667245 0.000000 0.000000\n0.000000 9.010216 0.000000\n0.000000 2.934605 11.713624\nRb Al B O\n8 8 8 28\ndirect\n0.360281 0.965444 0.127709 Rb\n0.860281 0.034556 0.372291 Rb\n0.866825 0.543425 0.852691 Rb\n0.366825 0.456575 0.647309 Rb\n0.633175 0.543425 0.352691 Rb\n0.639719 0.034556 0.872291 Rb\n0.139719 0.965444 0.627709 Rb\n0.133175 0.456575 0.147309 Rb\n0.876509 0.341861 0.621841 Al\n0.623491 0.341861 0.121841 Al\n0.376509 0.658139 0.878159 Al\n0.582791 0.815021 0.634143 Al\n0.417209 0.184979 0.365857 Al\n0.082791 0.184979 0.865857 Al\n0.917209 0.815021 0.134143 Al\n0.123491 0.658139 0.378159 Al\n0.411331 0.844317 0.411680 B\n0.116043 0.318629 0.437896 B\n0.588669 0.155683 0.588320 B\n0.616043 0.681371 0.062104 B\n0.088669 0.844317 0.911680 B\n0.383957 0.318629 0.937896 B\n0.883957 0.681371 0.562104 B\n0.911331 0.155683 0.088320 B\n0.538588 0.229284 0.479243 O\n0.808457 0.797274 0.603721 O\n0.969468 0.281881 0.505158 O\n0.019133 0.307840 0.737538 O\n0.469468 0.718119 0.994842 O\n0.542176 0.006309 0.638615 O\n0.812056 0.536778 0.588602 O\n0.457824 0.993691 0.361385 O\n0.308457 0.202726 0.896279 O\n0.038588 0.770716 0.020757 O\n0.461412 0.770716 0.520757 O\n0.312056 0.463222 0.911398 O\n0.687944 0.536778 0.088602 O\n0.180003 0.763328 0.846507 O\n0.319997 0.763328 0.346507 O\n0.519133 0.692160 0.762462 O\n0.957824 0.006309 0.138615 O\n0.187944 0.463222 0.411398 O\n0.191543 0.202726 0.396279 O\n0.680003 0.236672 0.653493 O\n0.042176 0.993691 0.861385 O\n0.030532 0.718119 0.494842 O\n0.961412 0.229284 0.979243 O\n0.691543 0.797274 0.103721 O\n0.819997 0.236672 0.153493 O\n0.530532 0.281881 0.005158 O\n0.480867 0.307840 0.237538 O\n0.980867 0.692160 0.262462 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Rb",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Rb",
"density": 2.9427433469325646,
"density_atomic": 0.06425952648091376,
"volume": 809.2185368879886,
"volume_molar": 9.371592182193693,
"formula_full": "Rb8 Al8 B8 O28",
"formula_reduced": "Rb2Al2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -384.71635416,
"energy_per_atom": -7.398391426153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.48035416,
"band_gap": 4.0795,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.683000Z",
"spacegroup": 14
},
{
"id": "mp-1237677",
"created_at": "2022-09-04T14:42:21.314360Z",
"structure_string": "Sc4 H20 S6 O34\n1.0\n-6.276625 0.000000 0.000000\n-0.069203 -11.285973 0.000000\n1.115574 2.211271 11.423609\nSc H S O\n4 20 6 34\ndirect\n0.356790 0.126878 0.228464 Sc\n0.643210 0.873122 0.771536 Sc\n0.000000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.663300 0.084035 0.065117 H\n0.336700 0.915965 0.934883 H\n0.661522 0.967005 0.118703 H\n0.338478 0.032995 0.881297 H\n0.808035 0.154834 0.476109 H\n0.191965 0.845166 0.523891 H\n0.657935 0.723761 0.347114 H\n0.342065 0.276239 0.652886 H\n0.214570 0.922375 0.229567 H\n0.785430 0.077625 0.770433 H\n0.445035 0.642515 0.073575 H\n0.554965 0.357485 0.926425 H\n0.545183 0.423327 0.188574 H\n0.454817 0.576673 0.811426 H\n0.421626 0.708675 0.091553 H\n0.578374 0.291325 0.908447 H\n0.342364 0.577385 0.369931 H\n0.657636 0.422615 0.630069 H\n0.376068 0.622390 0.508332 H\n0.623932 0.377610 0.491668 H\n0.298319 0.495913 0.755320 S\n0.701681 0.504087 0.244680 S\n0.045275 0.185954 0.983222 S\n0.954725 0.814046 0.016778 S\n0.144664 0.195044 0.494715 S\n0.855336 0.804956 0.505285 S\n0.155667 0.466270 0.836395 O\n0.844333 0.533730 0.163605 O\n0.171889 0.545419 0.659807 O\n0.828111 0.454581 0.340193 O\n0.426386 0.391727 0.703472 O\n0.573614 0.608273 0.296528 O\n0.520450 0.726896 0.681338 O\n0.479550 0.273104 0.318662 O\n0.848697 0.110495 0.961012 O\n0.151303 0.889505 0.038988 O\n0.154583 0.175790 0.102803 O\n0.845417 0.824210 0.897197 O\n0.288291 0.479717 0.094690 O\n0.711709 0.520283 0.905310 O\n0.193874 0.152208 0.893220 O\n0.806126 0.847792 0.106780 O\n0.301184 0.189200 0.601279 O\n0.698816 0.810800 0.398721 O\n0.934417 0.155305 0.537434 O\n0.065583 0.844695 0.462566 O\n0.215234 0.107547 0.398276 O\n0.784766 0.892453 0.601724 O\n0.129305 0.320804 0.477820 O\n0.870695 0.679196 0.522180 O\n0.579282 0.043921 0.115332 O\n0.420718 0.956079 0.884668 O\n0.654183 0.149181 0.351167 O\n0.345817 0.850819 0.648833 O\n0.839225 0.152160 0.307706 O\n0.160775 0.847840 0.692294 O\n0.014758 0.684854 0.008340 O\n0.985242 0.315146 0.991660 O\n0.277146 0.577624 0.444057 O\n0.722854 0.422376 0.555943 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sc",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Sc",
"density": 1.921408656576564,
"density_atomic": 0.07908815692029718,
"volume": 809.2235613038422,
"volume_molar": 7.614465925750355,
"formula_full": "Sc4 H20 S6 O34",
"formula_reduced": "Sc2H10S3O17",
"formula_anonymous": "A2B3C10D17",
"energy": -377.19576966,
"energy_per_atom": -5.8936839009375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.83776966,
"band_gap": 0.6196999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9983491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.011000Z",
"spacegroup": 2
},
{
"id": "mp-21651",
"created_at": "2022-09-04T14:47:31.774734Z",
"structure_string": "Ce20 Ge8 Ru4\n1.0\n7.827363 0.000000 0.000000\n0.000000 8.791833 0.000000\n0.000000 0.000000 11.759556\nCe Ge Ru\n20 8 4\ndirect\n0.700419 0.464440 0.932521 Ce\n0.200419 0.964441 0.567479 Ce\n0.700419 0.035560 0.932521 Ce\n0.799581 0.464440 0.432521 Ce\n0.974581 0.750000 0.997644 Ce\n0.474581 0.250000 0.502356 Ce\n0.025419 0.250000 0.002356 Ce\n0.525419 0.750000 0.497644 Ce\n0.299581 0.535559 0.067479 Ce\n0.799581 0.035560 0.432521 Ce\n0.299581 0.964441 0.067479 Ce\n0.200419 0.535559 0.567479 Ce\n0.369375 0.750000 0.794866 Ce\n0.869375 0.250000 0.705134 Ce\n0.630625 0.250000 0.205134 Ce\n0.130625 0.750000 0.294866 Ce\n0.846642 0.750000 0.711343 Ce\n0.346642 0.250000 0.788657 Ce\n0.153358 0.250000 0.288657 Ce\n0.653358 0.750000 0.211343 Ce\n0.578128 0.495215 0.672993 Ge\n0.921872 0.004785 0.172993 Ge\n0.421872 0.995215 0.327007 Ge\n0.078128 0.504785 0.827007 Ge\n0.421872 0.504785 0.327007 Ge\n0.078128 0.995215 0.827007 Ge\n0.578128 0.004785 0.672993 Ge\n0.921872 0.495215 0.172993 Ge\n0.578604 0.750000 0.977126 Ru\n0.078604 0.250000 0.522874 Ru\n0.421396 0.250000 0.022874 Ru\n0.921396 0.750000 0.477126 Ru\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Ge",
"Ru"
],
"chemical_system": "Ce-Ge-Ru",
"density": 7.772149303776552,
"density_atomic": 0.039542502302179205,
"volume": 809.2558168286802,
"volume_molar": 15.229538874347153,
"formula_full": "Ce20 Ge8 Ru4",
"formula_reduced": "Ce5Ge2Ru",
"formula_anonymous": "AB2C5",
"energy": -210.68091051,
"energy_per_atom": -6.5837784534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.68091051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.7056104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.602000Z",
"spacegroup": 62
},
{
"id": "mp-1238517",
"created_at": "2022-09-04T14:43:37.143858Z",
"structure_string": "Na1 Fe9 H18 S6 O44\n1.0\n3.703328 11.456345 0.000000\n-3.703328 11.456345 0.000000\n0.000000 3.865257 9.537165\nNa Fe H S O\n1 9 18 6 44\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Fe\n0.664399 0.169445 0.829309 Fe\n0.335601 0.830555 0.170691 Fe\n0.835156 0.835156 0.157046 Fe\n0.500000 0.500000 0.500000 Fe\n0.164844 0.164844 0.842954 Fe\n0.830555 0.335601 0.170691 Fe\n0.500000 0.000000 0.500000 Fe\n0.169445 0.664399 0.829309 Fe\n0.852033 0.273452 0.428692 H\n0.522559 0.948377 0.761157 H\n0.191203 0.598820 0.091231 H\n0.991031 0.991031 0.702508 H\n0.660219 0.660219 0.042795 H\n0.328148 0.328148 0.369248 H\n0.273452 0.852033 0.428692 H\n0.948377 0.522559 0.761157 H\n0.598820 0.191204 0.091231 H\n0.147967 0.726548 0.571308 H\n0.808797 0.401180 0.908769 H\n0.477441 0.051623 0.238843 H\n0.008969 0.008969 0.297492 H\n0.671852 0.671852 0.630752 H\n0.339781 0.339781 0.957205 H\n0.726548 0.147967 0.571308 H\n0.401180 0.808797 0.908769 H\n0.051623 0.477441 0.238843 H\n0.126551 0.126551 0.569343 S\n0.794437 0.794437 0.892012 S\n0.459665 0.459665 0.228758 S\n0.873449 0.873449 0.430657 S\n0.540335 0.540335 0.771242 S\n0.205563 0.205563 0.107988 S\n0.069196 0.069196 0.538224 O\n0.735639 0.735639 0.864011 O\n0.400855 0.400855 0.200150 O\n0.930804 0.930804 0.461776 O\n0.599145 0.599145 0.799850 O\n0.264361 0.264361 0.135989 O\n0.747080 0.359188 0.373389 O\n0.412917 0.037097 0.708851 O\n0.080821 0.701347 0.037364 O\n0.953303 0.953303 0.789744 O\n0.618224 0.618224 0.117775 O\n0.285668 0.285668 0.444717 O\n0.359188 0.747080 0.373389 O\n0.037097 0.412917 0.708851 O\n0.701347 0.080821 0.037364 O\n0.252920 0.640812 0.626611 O\n0.919179 0.298653 0.962636 O\n0.587083 0.962903 0.291149 O\n0.046697 0.046697 0.210256 O\n0.714332 0.714332 0.555283 O\n0.381776 0.381776 0.882225 O\n0.640812 0.252920 0.626611 O\n0.298653 0.919179 0.962636 O\n0.962903 0.587083 0.291149 O\n0.999692 0.329698 0.508088 O\n0.666010 0.996915 0.830280 O\n0.332259 0.662170 0.164535 O\n0.109458 0.109458 0.724505 O\n0.777658 0.777658 0.047435 O\n0.443225 0.443225 0.383432 O\n0.329698 0.999692 0.508088 O\n0.996915 0.666010 0.830280 O\n0.662170 0.332259 0.164535 O\n0.000308 0.670302 0.491912 O\n0.667741 0.337830 0.835465 O\n0.333990 0.003085 0.169720 O\n0.890542 0.890542 0.275495 O\n0.556775 0.556775 0.616568 O\n0.222342 0.222342 0.952565 O\n0.670302 0.000308 0.491912 O\n0.337830 0.667741 0.835465 O\n0.003085 0.333990 0.169720 O\n0.304265 0.304265 0.673222 O\n0.695735 0.695735 0.326778 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.954980247995219,
"density_atomic": 0.09638446660210287,
"volume": 809.2590305240973,
"volume_molar": 6.248040760406731,
"formula_full": "Na1 Fe9 H18 S6 O44",
"formula_reduced": "NaFe9H18(S3O22)2",
"formula_anonymous": "AB6C9D18E44",
"energy": -498.71330757,
"energy_per_atom": -6.393760353461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.18130757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.4234618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.168000Z",
"spacegroup": 12
},
{
"id": "mp-1208797",
"created_at": "2022-09-04T14:43:00.528644Z",
"structure_string": "Tb4 S6 O40\n1.0\n3.325287 6.705755 0.000000\n-3.325287 6.705755 0.000000\n0.000000 2.756384 18.146424\nTb S O\n4 6 40\ndirect\n0.812391 0.848083 0.893201 Tb\n0.187609 0.151917 0.106799 Tb\n0.151917 0.187609 0.606799 Tb\n0.848083 0.812391 0.393201 Tb\n0.756860 0.812643 0.589858 S\n0.243140 0.187357 0.410142 S\n0.187357 0.243140 0.910142 S\n0.812643 0.756860 0.089858 S\n0.710099 0.289901 0.750000 S\n0.289901 0.710099 0.250000 S\n0.348514 0.272683 0.682706 O\n0.651486 0.727317 0.317294 O\n0.727317 0.651486 0.817294 O\n0.272683 0.348514 0.182706 O\n0.304465 0.391618 0.571741 O\n0.695535 0.608382 0.428259 O\n0.608382 0.695535 0.928259 O\n0.391618 0.304465 0.071741 O\n0.524211 0.883501 0.612352 O\n0.475789 0.116499 0.387648 O\n0.116499 0.475789 0.887648 O\n0.883501 0.524211 0.112352 O\n0.768106 0.904579 0.514375 O\n0.231894 0.095421 0.485625 O\n0.095421 0.231894 0.985625 O\n0.904579 0.768106 0.014375 O\n0.538939 0.389480 0.693616 O\n0.461061 0.610520 0.306384 O\n0.610520 0.461061 0.806384 O\n0.389480 0.538939 0.193616 O\n0.814196 0.892180 0.646386 O\n0.185804 0.107820 0.353614 O\n0.107820 0.185804 0.853614 O\n0.892180 0.814196 0.146386 O\n0.437509 0.092127 0.909249 O\n0.562491 0.907873 0.090751 O\n0.907873 0.562491 0.590751 O\n0.092127 0.437509 0.409249 O\n0.109701 0.877960 0.625869 O\n0.890299 0.122040 0.374131 O\n0.122040 0.890299 0.874131 O\n0.877960 0.109701 0.125869 O\n0.801617 0.136407 0.932882 O\n0.198383 0.863593 0.067118 O\n0.863593 0.198383 0.567118 O\n0.136407 0.801617 0.432882 O\n0.756050 0.077706 0.786646 O\n0.243950 0.922294 0.213354 O\n0.922294 0.243950 0.713354 O\n0.077706 0.756050 0.286646 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tb",
"S",
"O"
],
"chemical_system": "O-S-Tb",
"density": 3.0122930920686226,
"density_atomic": 0.061783447466655275,
"volume": 809.2782460380697,
"volume_molar": 9.747175023294337,
"formula_full": "Tb4 S6 O40",
"formula_reduced": "Tb2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.7690696,
"energy_per_atom": -5.975381392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.2890696,
"band_gap": 0.2494,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9794568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.522000Z",
"spacegroup": 15
},
{
"id": "mp-770680",
"created_at": "2022-09-04T14:39:31.539673Z",
"structure_string": "Li36 Mn8 Al4 O32\n1.0\n6.520184 0.000000 0.000000\n0.000000 7.648756 0.000000\n0.000000 0.000000 16.228278\nLi Mn Al O\n36 8 4 32\ndirect\n0.523137 0.532339 0.068837 Li\n0.976863 0.532339 0.068837 Li\n0.250000 0.339009 0.138791 Li\n0.508400 0.105059 0.121433 Li\n0.991600 0.105059 0.121433 Li\n0.750000 0.331784 0.166011 Li\n0.250000 0.801690 0.194706 Li\n0.010162 0.548712 0.209479 Li\n0.489838 0.548712 0.209479 Li\n0.510162 0.048712 0.290521 Li\n0.989838 0.048712 0.290521 Li\n0.750000 0.301690 0.305294 Li\n0.250000 0.831784 0.333989 Li\n0.491600 0.605059 0.378567 Li\n0.008400 0.605059 0.378567 Li\n0.750000 0.839009 0.361209 Li\n0.023137 0.032339 0.431163 Li\n0.476863 0.032339 0.431163 Li\n0.523137 0.967661 0.568837 Li\n0.976863 0.967661 0.568837 Li\n0.250000 0.160991 0.638791 Li\n0.991600 0.394941 0.621433 Li\n0.508400 0.394941 0.621433 Li\n0.750000 0.168216 0.666011 Li\n0.250000 0.698310 0.694706 Li\n0.010162 0.951288 0.709479 Li\n0.489838 0.951288 0.709479 Li\n0.510162 0.451288 0.790521 Li\n0.989838 0.451288 0.790521 Li\n0.750000 0.198310 0.805294 Li\n0.250000 0.668216 0.833989 Li\n0.491600 0.894941 0.878567 Li\n0.008400 0.894941 0.878567 Li\n0.750000 0.660991 0.861209 Li\n0.023137 0.467661 0.931163 Li\n0.476863 0.467661 0.931163 Li\n0.250000 0.772921 0.030498 Mn\n0.750000 0.802365 0.195505 Mn\n0.250000 0.302365 0.304495 Mn\n0.750000 0.272921 0.469502 Mn\n0.250000 0.727079 0.530498 Mn\n0.750000 0.697635 0.695505 Mn\n0.250000 0.197635 0.804495 Mn\n0.750000 0.227079 0.969502 Mn\n0.750000 0.839251 0.000524 Al\n0.250000 0.339251 0.499476 Al\n0.750000 0.660749 0.500524 Al\n0.250000 0.160749 0.999476 Al\n0.470508 0.291815 0.024384 O\n0.029492 0.291815 0.024384 O\n0.250000 0.012717 0.088336 O\n0.250000 0.590560 0.129668 O\n0.750000 0.564431 0.141192 O\n0.750000 0.967938 0.093070 O\n0.999120 0.277685 0.224240 O\n0.500880 0.277685 0.224240 O\n0.499120 0.777685 0.275760 O\n0.000880 0.777685 0.275760 O\n0.250000 0.467938 0.406930 O\n0.250000 0.064431 0.358808 O\n0.750000 0.090560 0.370332 O\n0.750000 0.512717 0.411664 O\n0.970508 0.791815 0.475616 O\n0.529492 0.791815 0.475616 O\n0.470508 0.208185 0.524384 O\n0.029492 0.208185 0.524384 O\n0.250000 0.487283 0.588336 O\n0.250000 0.909440 0.629668 O\n0.750000 0.935569 0.641192 O\n0.750000 0.532062 0.593070 O\n0.999120 0.222315 0.724240 O\n0.500880 0.222315 0.724240 O\n0.499120 0.722315 0.775760 O\n0.000880 0.722315 0.775760 O\n0.250000 0.032062 0.906930 O\n0.250000 0.435569 0.858808 O\n0.750000 0.409440 0.870332 O\n0.750000 0.987283 0.911664 O\n0.970508 0.708185 0.975616 O\n0.529492 0.708185 0.975616 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 2.686339884022002,
"density_atomic": 0.09884777306522219,
"volume": 809.3252636780602,
"volume_molar": 6.092338323116742,
"formula_full": "Li36 Mn8 Al4 O32",
"formula_reduced": "Li9Mn2AlO8",
"formula_anonymous": "AB2C8D9",
"energy": -491.06504545,
"energy_per_atom": -6.138313068125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.73704545,
"band_gap": 2.1143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.000441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.238000Z",
"spacegroup": 62
},
{
"id": "mp-570587",
"created_at": "2022-09-04T14:47:39.456841Z",
"structure_string": "Cd4 H32 C8 N4 Cl12\n1.0\n13.503552 0.000000 0.000000\n0.000000 6.820981 0.000000\n0.000000 1.383383 8.786773\nCd H C N Cl\n4 32 8 4 12\ndirect\n0.757050 0.483369 0.700775 Cd\n0.742950 0.983369 0.700775 Cd\n0.242950 0.516631 0.299225 Cd\n0.257050 0.016631 0.299225 Cd\n0.188280 0.878198 0.845421 H\n0.938629 0.483406 0.178614 H\n0.078993 0.911408 0.626908 H\n0.540219 0.934439 0.380212 H\n0.661707 0.902731 0.307067 H\n0.421007 0.411408 0.626908 H\n0.482471 0.667566 0.262359 H\n0.959781 0.434439 0.380212 H\n0.811720 0.121802 0.154579 H\n0.517529 0.332434 0.737641 H\n0.040219 0.565561 0.619788 H\n0.912156 0.952036 0.144089 H\n0.583458 0.697930 0.036955 H\n0.338293 0.097269 0.692933 H\n0.311720 0.378198 0.845421 H\n0.017529 0.167566 0.262359 H\n0.087844 0.047964 0.855911 H\n0.916542 0.197930 0.036955 H\n0.587844 0.452036 0.144089 H\n0.982471 0.832434 0.737641 H\n0.083458 0.802070 0.963045 H\n0.412156 0.547964 0.855911 H\n0.688280 0.621802 0.154579 H\n0.061371 0.516594 0.821386 H\n0.578993 0.588592 0.373092 H\n0.416542 0.302070 0.963045 H\n0.921007 0.088592 0.373092 H\n0.838293 0.402731 0.307067 H\n0.561371 0.983406 0.178614 H\n0.459781 0.065561 0.619788 H\n0.161707 0.597269 0.692933 H\n0.438629 0.016594 0.821386 H\n0.108044 0.892417 0.857036 C\n0.417741 0.109008 0.714289 C\n0.891956 0.107583 0.142964 C\n0.917741 0.390992 0.285711 C\n0.391956 0.392417 0.857036 C\n0.582259 0.890992 0.285711 C\n0.608044 0.607583 0.142964 C\n0.082259 0.609008 0.714289 C\n0.558552 0.680356 0.273811 N\n0.941448 0.180356 0.273811 N\n0.058552 0.819644 0.726189 N\n0.441448 0.319644 0.726189 N\n0.668714 0.291367 0.494153 Cl\n0.831286 0.791367 0.494153 Cl\n0.162000 0.305009 0.105177 Cl\n0.100937 0.778768 0.302199 Cl\n0.662000 0.194991 0.894823 Cl\n0.899063 0.221232 0.697801 Cl\n0.399063 0.278768 0.302199 Cl\n0.331286 0.708633 0.505847 Cl\n0.600937 0.721232 0.697801 Cl\n0.838000 0.694991 0.894823 Cl\n0.168714 0.208633 0.505847 Cl\n0.338000 0.805009 0.105177 Cl\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cd-Cl-H-N",
"density": 2.1737212550786666,
"density_atomic": 0.07413563000716022,
"volume": 809.3274447685282,
"volume_molar": 8.123139655545339,
"formula_full": "Cd4 H32 C8 N4 Cl12",
"formula_reduced": "CdH8C2NCl3",
"formula_anonymous": "ABC2D3E8",
"energy": -279.54473495,
"energy_per_atom": -4.659078915833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.73273495,
"band_gap": 4.0256,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.720000Z",
"spacegroup": 14
},
{
"id": "mp-779878",
"created_at": "2022-09-04T14:43:15.252203Z",
"structure_string": "Na8 Bi4 P2 C8 O32\n1.0\n0.000000 7.312674 7.741816\n7.147927 0.000000 7.741816\n7.147927 7.312674 0.000000\nNa Bi P C O\n8 4 2 8 32\ndirect\n0.951608 0.548392 0.951608 Na\n0.952718 0.547282 0.547282 Na\n0.702718 0.297282 0.297282 Na\n0.701608 0.298392 0.701608 Na\n0.548392 0.951608 0.548392 Na\n0.547282 0.952718 0.952718 Na\n0.297282 0.702718 0.702718 Na\n0.298392 0.701608 0.298392 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.892866 0.286618 0.913282 C\n0.963382 0.357134 0.342765 C\n0.913282 0.907235 0.892866 C\n0.907235 0.913282 0.286618 C\n0.342765 0.336718 0.963382 C\n0.336718 0.342765 0.357134 C\n0.286618 0.892866 0.907235 C\n0.357134 0.963382 0.336718 C\n0.005517 0.294557 0.923054 O\n0.554589 0.556781 0.318239 O\n0.772733 0.274051 0.035476 O\n0.975949 0.477267 0.332260 O\n0.035476 0.917740 0.772733 O\n0.958083 0.348073 0.222269 O\n0.318239 0.570391 0.554589 O\n0.556781 0.554589 0.570391 O\n0.471575 0.222269 0.348073 O\n0.917740 0.035476 0.274051 O\n0.955443 0.244483 0.473128 O\n0.570391 0.318239 0.556781 O\n0.923054 0.776872 0.005517 O\n0.776872 0.923054 0.294557 O\n0.901927 0.291917 0.778425 O\n0.222269 0.471575 0.958083 O\n0.027731 0.778425 0.291917 O\n0.348073 0.958083 0.471575 O\n0.473128 0.326946 0.955443 O\n0.326946 0.473128 0.244483 O\n0.679609 0.931761 0.693219 O\n0.294557 0.005517 0.776872 O\n0.332260 0.214524 0.975949 O\n0.778425 0.027731 0.901927 O\n0.693219 0.695411 0.679609 O\n0.931761 0.679609 0.695411 O\n0.291917 0.901927 0.027731 O\n0.214524 0.332260 0.477267 O\n0.274051 0.772733 0.917740 O\n0.477267 0.975949 0.214524 O\n0.695411 0.693219 0.931761 O\n0.244483 0.955443 0.326946 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"Bi",
"P",
"C",
"O"
],
"chemical_system": "Bi-C-Na-O-P",
"density": 3.4671213034429655,
"density_atomic": 0.06672131504993119,
"volume": 809.3365659772873,
"volume_molar": 9.025812449130095,
"formula_full": "Na8 Bi4 P2 C8 O32",
"formula_reduced": "Na4Bi2P(CO4)4",
"formula_anonymous": "AB2C4D4E16",
"energy": -375.14411166,
"energy_per_atom": -6.947113178888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.16011166,
"band_gap": 0.0695,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9273538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.915000Z",
"spacegroup": 70
}
]
}