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=-is_theoretical&page=12114",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12112",
"results": [
{
"id": "mp-648053",
"created_at": "2022-09-04T14:41:51.056418Z",
"structure_string": "Na8 P8 O24\n1.0\n-6.679633 6.679633 3.165865\n6.679633 -6.679633 3.165865\n6.679633 6.679633 -3.165865\nNa P O\n8 8 24\ndirect\n0.318746 0.129280 0.995111 Na\n0.676365 0.681254 0.810534 Na\n0.870720 0.865831 0.189466 Na\n0.379280 0.884169 0.310534 Na\n0.573635 0.068746 0.689466 Na\n0.134169 0.323635 0.004889 Na\n0.115831 0.426365 0.495111 Na\n0.931254 0.620720 0.504889 Na\n0.417159 0.380576 0.319930 P\n0.347229 0.167159 0.536583 P\n0.619424 0.939354 0.036583 P\n0.630576 0.810646 0.463417 P\n0.060646 0.097229 0.680070 P\n0.902771 0.582841 0.963417 P\n0.189354 0.652771 0.819930 P\n0.832841 0.369424 0.180070 P\n0.980401 0.478611 0.330489 O\n0.899911 0.730401 0.001790 O\n0.101878 0.100088 0.830489 O\n0.474413 0.825191 0.134567 O\n0.589846 0.224413 0.149222 O\n0.690624 0.339846 0.865433 O\n0.472910 0.880883 0.887377 O\n0.350089 0.019599 0.498210 O\n0.777090 0.869117 0.612623 O\n0.660154 0.525587 0.350778 O\n0.521389 0.851878 0.501790 O\n0.993506 0.585533 0.112623 O\n0.174809 0.309376 0.649222 O\n0.559376 0.410154 0.634567 O\n0.728611 0.898122 0.998210 O\n0.414467 0.527090 0.407973 O\n0.119117 0.006494 0.592027 O\n0.775587 0.924809 0.365433 O\n0.269599 0.271389 0.169511 O\n0.148122 0.649911 0.669511 O\n0.835533 0.222910 0.092027 O\n0.075191 0.440624 0.850778 O\n0.130883 0.743506 0.907973 O\n0.256494 0.164467 0.387377 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.3972796532050977,
"density_atomic": 0.07079497050726284,
"volume": 565.0118887456335,
"volume_molar": 8.506452812749162,
"formula_full": "Na8 P8 O24",
"formula_reduced": "NaPO3",
"formula_anonymous": "ABC3",
"energy": -277.06582104,
"energy_per_atom": -6.926645526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.57782104,
"band_gap": 4.7703,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013445,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.362000Z",
"spacegroup": 88
},
{
"id": "mp-1193551",
"created_at": "2022-09-04T14:41:37.248679Z",
"structure_string": "Sr2 Cu4 Se4 Cl4 O12\n1.0\n7.315438 0.000000 0.000000\n0.000000 7.258361 0.000000\n0.000000 0.861697 8.127632\nSr Cu Se Cl O\n2 4 4 4 12\ndirect\n0.028981 0.374017 0.069788 Sr\n0.528981 0.625983 0.930212 Sr\n0.033263 0.863988 0.902590 Cu\n0.533263 0.136012 0.097410 Cu\n0.014291 0.197310 0.589677 Cu\n0.514291 0.802690 0.410323 Cu\n0.679574 0.371226 0.383288 Se\n0.179574 0.628774 0.616712 Se\n0.385681 0.146599 0.785375 Se\n0.885681 0.853401 0.214625 Se\n0.778526 0.375849 0.785057 Cl\n0.278526 0.624151 0.214943 Cl\n0.315651 0.054586 0.373916 Cl\n0.815651 0.945414 0.626084 Cl\n0.160321 0.063333 0.768128 O\n0.660321 0.936667 0.231872 O\n0.650368 0.356711 0.170615 O\n0.150368 0.643289 0.829385 O\n0.364744 0.292902 0.946364 O\n0.864744 0.707098 0.053636 O\n0.702448 0.606953 0.385099 O\n0.202448 0.393047 0.614901 O\n0.911063 0.311456 0.383774 O\n0.411063 0.688544 0.616226 O\n0.968587 0.031220 0.073551 O\n0.468587 0.968780 0.926449 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Cu",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Se-Sr",
"density": 4.151980481634082,
"density_atomic": 0.060246305281661305,
"volume": 431.56173442414035,
"volume_molar": 9.99586735127658,
"formula_full": "Sr2 Cu4 Se4 Cl4 O12",
"formula_reduced": "SrCu2Se2(ClO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -140.50340437,
"energy_per_atom": -5.4039770911538465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.80340437,
"band_gap": 0.2982,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0049741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.816000Z",
"spacegroup": 4
},
{
"id": "mp-1202063",
"created_at": "2022-09-04T14:41:37.256348Z",
"structure_string": "K4 Ni2 H24 Se4 O28\n1.0\n12.485483 0.000000 0.000000\n0.000000 6.327750 0.000000\n0.000000 2.212756 8.929710\nK Ni H Se O\n4 2 24 4 28\ndirect\n0.159073 0.659672 0.637195 K\n0.659073 0.340328 0.862805 K\n0.840927 0.340328 0.362805 K\n0.340927 0.659672 0.137195 K\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.414453 0.689364 0.704051 H\n0.914453 0.310636 0.795949 H\n0.585547 0.310636 0.295949 H\n0.085547 0.689364 0.204051 H\n0.372783 0.910570 0.741058 H\n0.872783 0.089430 0.758942 H\n0.627217 0.089430 0.258942 H\n0.127217 0.910570 0.241058 H\n0.404940 0.072989 0.234709 H\n0.904940 0.927011 0.265291 H\n0.595060 0.927011 0.765291 H\n0.095060 0.072989 0.734709 H\n0.316864 0.991548 0.363605 H\n0.816864 0.008452 0.136395 H\n0.683136 0.008452 0.636395 H\n0.183136 0.991548 0.863605 H\n0.549317 0.663857 0.401942 H\n0.049317 0.336143 0.098058 H\n0.450683 0.336143 0.598058 H\n0.950683 0.663857 0.901942 H\n0.637108 0.665468 0.528162 H\n0.137108 0.334532 0.971838 H\n0.362892 0.334532 0.471838 H\n0.862892 0.665468 0.028162 H\n0.363206 0.273048 0.911667 Se\n0.863206 0.726952 0.588333 Se\n0.636794 0.726952 0.088333 Se\n0.136794 0.273048 0.411667 Se\n0.257536 0.437373 0.911353 O\n0.757536 0.562627 0.588647 O\n0.742464 0.562627 0.088647 O\n0.242464 0.437373 0.411353 O\n0.430112 0.244500 0.072635 O\n0.930112 0.755500 0.427365 O\n0.569888 0.755500 0.927365 O\n0.069888 0.244500 0.572635 O\n0.445561 0.394358 0.771987 O\n0.945561 0.605642 0.728013 O\n0.554439 0.605642 0.228013 O\n0.054439 0.394358 0.271987 O\n0.321200 0.029647 0.889029 O\n0.821200 0.970353 0.610971 O\n0.678800 0.970353 0.110971 O\n0.178800 0.029647 0.389029 O\n0.386616 0.837083 0.658530 O\n0.886616 0.162917 0.841470 O\n0.613384 0.162917 0.341470 O\n0.113384 0.837083 0.158530 O\n0.391842 0.967674 0.333516 O\n0.891842 0.032326 0.166484 O\n0.608158 0.032326 0.666484 O\n0.108158 0.967674 0.833516 O\n0.560941 0.702037 0.499217 O\n0.060941 0.297963 0.000783 O\n0.439059 0.297963 0.500783 O\n0.939059 0.702037 0.999217 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Ni-O-Se",
"density": 2.4991783558422194,
"density_atomic": 0.087881947865521,
"volume": 705.4918729711571,
"volume_molar": 6.852534458174755,
"formula_full": "K4 Ni2 H24 Se4 O28",
"formula_reduced": "K2NiH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -336.80441788,
"energy_per_atom": -5.432329320645161,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.48641788,
"band_gap": 3.6116,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9962098,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.609000Z",
"spacegroup": 14
},
{
"id": "mp-3829",
"created_at": "2022-09-04T14:41:47.320609Z",
"structure_string": "Cd2 Sn2 As4\n1.0\n-3.110705 3.110705 6.101976\n3.110705 -3.110705 6.101976\n3.110705 3.110705 -6.101976\nCd Sn As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Sn\n0.250000 0.750000 0.500000 Sn\n0.875000 0.871552 0.496552 As\n0.128448 0.625000 0.003448 As\n0.375000 0.378448 0.503448 As\n0.621552 0.125000 0.996552 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cd",
"Sn",
"As"
],
"chemical_system": "As-Cd-Sn",
"density": 5.356919475295219,
"density_atomic": 0.03387207840669707,
"volume": 236.18273150956887,
"volume_molar": 17.779070677898886,
"formula_full": "Cd2 Sn2 As4",
"formula_reduced": "CdSnAs2",
"formula_anonymous": "ABC2",
"energy": -29.55564796,
"energy_per_atom": -3.694455995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.55564796,
"band_gap": 0.0062999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.867000Z",
"spacegroup": 122
},
{
"id": "mp-11786",
"created_at": "2022-09-04T14:41:33.336631Z",
"structure_string": "Yb2 Pr2 Se6\n1.0\n2.072709 -7.267310 0.000000\n2.072709 7.267310 0.000000\n0.000000 0.000000 9.300855\nYb Pr Se\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.248932 0.751068 0.750000 Pr\n0.751068 0.248932 0.250000 Pr\n0.108861 0.891139 0.250000 Se\n0.891139 0.108861 0.750000 Se\n0.640642 0.359358 0.574971 Se\n0.359358 0.640642 0.425029 Se\n0.640642 0.359358 0.925029 Se\n0.359358 0.640642 0.074971 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Yb",
"Pr",
"Se"
],
"chemical_system": "Pr-Se-Yb",
"density": 6.528748465967663,
"density_atomic": 0.03568906014638015,
"volume": 280.1979082381152,
"volume_molar": 16.873912440674932,
"formula_full": "Yb2 Pr2 Se6",
"formula_reduced": "YbPrSe3",
"formula_anonymous": "ABC3",
"energy": -52.72460452,
"energy_per_atom": -5.272460452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.89260452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.079000Z",
"spacegroup": 63
},
{
"id": "mp-559141",
"created_at": "2022-09-04T14:41:37.272963Z",
"structure_string": "Ba15 Cu12 Cl3 F51\n1.0\n5.443933 -9.429169 0.000000\n5.443933 9.429169 0.000000\n0.000000 0.000000 13.029387\nBa Cu Cl F\n15 12 3 51\ndirect\n0.000000 0.268569 0.308541 Ba\n0.666667 0.333333 0.839599 Ba\n0.731431 0.731431 0.308541 Ba\n0.333333 0.666667 0.839599 Ba\n0.333333 0.666667 0.160401 Ba\n0.731431 0.731431 0.691459 Ba\n0.000000 0.268569 0.691459 Ba\n0.666667 0.333333 0.160401 Ba\n0.000000 0.755938 0.000000 Ba\n0.268569 0.000000 0.691459 Ba\n0.244062 0.244062 0.000000 Ba\n0.755938 0.000000 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.500000 Ba\n0.268569 0.000000 0.308541 Ba\n0.000000 0.762106 0.500000 Cu\n0.421128 0.000000 0.000000 Cu\n0.762106 0.000000 0.500000 Cu\n0.595965 0.000000 0.734560 Cu\n0.000000 0.421128 0.000000 Cu\n0.404035 0.404035 0.265440 Cu\n0.000000 0.595965 0.734560 Cu\n0.578872 0.578872 0.000000 Cu\n0.237894 0.237894 0.500000 Cu\n0.000000 0.595965 0.265440 Cu\n0.595965 0.000000 0.265440 Cu\n0.404035 0.404035 0.734560 Cu\n0.000000 0.000000 0.165767 Cl\n0.000000 0.000000 0.834233 Cl\n0.000000 0.000000 0.500000 Cl\n0.758222 0.144542 0.190132 F\n0.368878 0.162983 0.500000 F\n0.570058 0.143941 0.665076 F\n0.243806 0.000000 0.000000 F\n0.855458 0.613680 0.809868 F\n0.143941 0.570058 0.665076 F\n0.573884 0.429942 0.665076 F\n0.856059 0.426116 0.665076 F\n0.143941 0.570058 0.334924 F\n0.633206 0.161459 0.000000 F\n0.205895 0.837017 0.500000 F\n0.000000 0.243806 0.000000 F\n0.429942 0.573884 0.665076 F\n0.855458 0.613680 0.190132 F\n0.837017 0.205895 0.500000 F\n0.758222 0.144542 0.809868 F\n0.528253 0.366794 0.000000 F\n0.227824 0.227824 0.355672 F\n0.429624 0.000000 0.852407 F\n0.386320 0.241778 0.809868 F\n0.426116 0.856059 0.334924 F\n0.426116 0.856059 0.665076 F\n0.613680 0.855458 0.809868 F\n0.573884 0.429942 0.334924 F\n0.144542 0.758222 0.190132 F\n0.429942 0.573884 0.334924 F\n0.613680 0.855458 0.190132 F\n0.000000 0.772176 0.644328 F\n0.366794 0.528253 0.000000 F\n0.000000 0.429624 0.852407 F\n0.161459 0.633206 0.000000 F\n0.162983 0.368878 0.500000 F\n0.429624 0.000000 0.147593 F\n0.241778 0.386320 0.190132 F\n0.772176 0.000000 0.355672 F\n0.241778 0.386320 0.809868 F\n0.000000 0.429624 0.147593 F\n0.386320 0.241778 0.190132 F\n0.570376 0.570376 0.147593 F\n0.227824 0.227824 0.644328 F\n0.794105 0.631122 0.500000 F\n0.856059 0.426116 0.334924 F\n0.570376 0.570376 0.852407 F\n0.631122 0.794105 0.500000 F\n0.000000 0.772176 0.355672 F\n0.144542 0.758222 0.809868 F\n0.471747 0.838541 0.000000 F\n0.772176 0.000000 0.644328 F\n0.838541 0.471747 0.000000 F\n0.570058 0.143941 0.334924 F\n0.756194 0.756194 0.000000 F\n",
"nsites": 81,
"nelements": 4,
"elements": [
"Ba",
"Cu",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-Cu-F",
"density": 4.838616331964485,
"density_atomic": 0.06055428049186193,
"volume": 1337.6428444374933,
"volume_molar": 9.945029007172057,
"formula_full": "Ba15 Cu12 Cl3 F51",
"formula_reduced": "Ba5Cu4ClF17",
"formula_anonymous": "AB4C5D17",
"energy": -431.21951139,
"energy_per_atom": -5.323697671481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.8155113899999,
"band_gap": 0.1576999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3133932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.036000Z",
"spacegroup": 189
},
{
"id": "mp-573471",
"created_at": "2022-09-04T14:41:49.507402Z",
"structure_string": "Li85 Sn20\n1.0\n0.000000 9.831809 9.831809\n9.831809 0.000000 9.831809\n9.831809 9.831809 0.000000\nLi Sn\n85 20\ndirect\n0.423818 0.076182 0.423818 Li\n0.418607 0.761922 0.761922 Li\n0.076182 0.423818 0.076182 Li\n0.828763 0.171237 0.171237 Li\n0.007278 0.007278 0.666303 Li\n0.555938 0.332187 0.555938 Li\n0.074462 0.074462 0.074462 Li\n0.007278 0.666303 0.007278 Li\n0.518206 0.827265 0.827265 Li\n0.518705 0.518705 0.789273 Li\n0.920003 0.265594 0.548810 Li\n0.417190 0.748430 0.417190 Li\n0.265594 0.548810 0.265594 Li\n0.827265 0.827265 0.827265 Li\n0.319140 0.007278 0.007278 Li\n0.828763 0.171237 0.828763 Li\n0.518705 0.789273 0.518705 Li\n0.173316 0.518705 0.518705 Li\n0.518705 0.173316 0.518705 Li\n0.303240 0.303240 0.303240 Li\n0.417190 0.417190 0.417190 Li\n0.171237 0.171237 0.828763 Li\n0.518705 0.173316 0.789273 Li\n0.423818 0.076182 0.076182 Li\n0.319140 0.666303 0.007278 Li\n0.827265 0.827265 0.518206 Li\n0.761922 0.761922 0.057550 Li\n0.681977 0.681977 0.954068 Li\n0.666303 0.007278 0.319140 Li\n0.418607 0.761922 0.057550 Li\n0.418607 0.057550 0.761922 Li\n0.776613 0.074462 0.074462 Li\n0.681977 0.954068 0.681977 Li\n0.265594 0.265594 0.920003 Li\n0.303240 0.303240 0.090281 Li\n0.827265 0.518206 0.827265 Li\n0.171237 0.828763 0.171237 Li\n0.007278 0.666303 0.319140 Li\n0.076182 0.076182 0.423818 Li\n0.423818 0.423818 0.076182 Li\n0.074462 0.776613 0.074462 Li\n0.332187 0.555938 0.555938 Li\n0.920003 0.548810 0.265594 Li\n0.761922 0.057550 0.418607 Li\n0.417190 0.417190 0.748430 Li\n0.057550 0.418607 0.761922 Li\n0.265594 0.265594 0.548810 Li\n0.007278 0.319140 0.007278 Li\n0.173316 0.518705 0.789273 Li\n0.555938 0.555938 0.555938 Li\n0.173316 0.789273 0.518705 Li\n0.303240 0.090281 0.303240 Li\n0.555938 0.555938 0.332187 Li\n0.748430 0.417190 0.417190 Li\n0.761922 0.761922 0.418607 Li\n0.666303 0.007278 0.007278 Li\n0.548810 0.265594 0.265594 Li\n0.666303 0.319140 0.007278 Li\n0.920003 0.265594 0.265594 Li\n0.789273 0.173316 0.518705 Li\n0.548810 0.265594 0.920003 Li\n0.518705 0.789273 0.173316 Li\n0.265594 0.920003 0.548810 Li\n0.761922 0.418607 0.761922 Li\n0.518705 0.518705 0.173316 Li\n0.076182 0.423818 0.423818 Li\n0.074462 0.074462 0.776613 Li\n0.057550 0.761922 0.418607 Li\n0.681977 0.681977 0.681977 Li\n0.548810 0.920003 0.265594 Li\n0.265594 0.548810 0.920003 Li\n0.828763 0.828763 0.171237 Li\n0.319140 0.007278 0.666303 Li\n0.761922 0.057550 0.761922 Li\n0.090281 0.303240 0.303240 Li\n0.000000 0.000000 0.000000 Li\n0.789273 0.518705 0.173316 Li\n0.007278 0.319140 0.666303 Li\n0.789273 0.518705 0.518705 Li\n0.171237 0.828763 0.828763 Li\n0.954068 0.681977 0.681977 Li\n0.265594 0.920003 0.265594 Li\n0.007278 0.007278 0.319140 Li\n0.761922 0.418607 0.057550 Li\n0.057550 0.761922 0.761922 Li\n0.160119 0.519642 0.160119 Sn\n0.679180 0.320820 0.679180 Sn\n0.160119 0.160119 0.160119 Sn\n0.250972 0.916343 0.916343 Sn\n0.929774 0.570226 0.570226 Sn\n0.929774 0.929774 0.570226 Sn\n0.679180 0.320820 0.320820 Sn\n0.679180 0.679180 0.320820 Sn\n0.570226 0.570226 0.929774 Sn\n0.320820 0.679180 0.320820 Sn\n0.916343 0.916343 0.916343 Sn\n0.916343 0.250972 0.916343 Sn\n0.519642 0.160119 0.160119 Sn\n0.320820 0.320820 0.679180 Sn\n0.320820 0.679180 0.679180 Sn\n0.160119 0.160119 0.519642 Sn\n0.916343 0.916343 0.250972 Sn\n0.570226 0.929774 0.929774 Sn\n0.929774 0.570226 0.929774 Sn\n0.570226 0.929774 0.570226 Sn\n",
"nsites": 105,
"nelements": 2,
"elements": [
"Li",
"Sn"
],
"chemical_system": "Li-Sn",
"density": 2.5895488490797662,
"density_atomic": 0.055240678511684314,
"volume": 1900.773177103369,
"volume_molar": 10.901641547951332,
"formula_full": "Li85 Sn20",
"formula_reduced": "Li17Sn4",
"formula_anonymous": "A4B17",
"energy": -279.7377062,
"energy_per_atom": -2.6641686304761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.7377062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.477088,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.433000Z",
"spacegroup": 216
},
{
"id": "mp-725",
"created_at": "2022-09-04T14:41:33.348577Z",
"structure_string": "Rh2 O4\n1.0\n4.557596 0.000000 0.000000\n0.000000 4.557596 0.000000\n0.000000 0.000000 3.132044\nRh O\n2 4\ndirect\n0.000000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.306881 0.306881 0.000000 O\n0.806881 0.193119 0.500000 O\n0.193119 0.806881 0.500000 O\n0.693119 0.693119 0.000000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rh",
"O"
],
"chemical_system": "O-Rh",
"density": 6.886608286263032,
"density_atomic": 0.0922256543487277,
"volume": 65.05781978312169,
"volume_molar": 6.529789137877858,
"formula_full": "Rh2 O4",
"formula_reduced": "RhO2",
"formula_anonymous": "AB2",
"energy": -41.83418813,
"energy_per_atom": -6.972364688333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.08618813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028887,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.914000Z",
"spacegroup": 136
},
{
"id": "mp-19961",
"created_at": "2022-09-04T14:41:33.352230Z",
"structure_string": "Ce1 In5 Co1\n1.0\n4.635989 0.000000 0.000000\n0.000000 4.635989 0.000000\n0.000000 0.000000 7.564124\nCe In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.691482 In\n0.000000 0.500000 0.308518 In\n0.500000 0.000000 0.308518 In\n0.000000 0.500000 0.691482 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ce",
"In",
"Co"
],
"chemical_system": "Ce-Co-In",
"density": 7.897022127398995,
"density_atomic": 0.04305807468049302,
"volume": 162.57113333428427,
"volume_molar": 13.986089263596973,
"formula_full": "Ce1 In5 Co1",
"formula_reduced": "CeIn5Co",
"formula_anonymous": "ABC5",
"energy": -28.52795357,
"energy_per_atom": -4.075421938571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.52795357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9310323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.027000Z",
"spacegroup": 123
},
{
"id": "mp-1105708",
"created_at": "2022-09-04T14:41:51.068930Z",
"structure_string": "Pr10 Ge6 C2\n1.0\n4.458751 -7.722783 0.000000\n4.458751 7.722783 0.000000\n0.000000 0.000000 6.857579\nPr Ge C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.777700 0.777700 0.750000 Pr\n0.222300 0.000000 0.750000 Pr\n0.000000 0.222300 0.750000 Pr\n0.222300 0.222300 0.250000 Pr\n0.777700 0.000000 0.250000 Pr\n0.000000 0.777700 0.250000 Pr\n0.409660 0.409660 0.750000 Ge\n0.590340 0.000000 0.750000 Ge\n0.000000 0.590340 0.750000 Ge\n0.590340 0.590340 0.250000 Ge\n0.409660 0.000000 0.250000 Ge\n0.000000 0.409660 0.250000 Ge\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Pr",
"Ge",
"C"
],
"chemical_system": "C-Ge-Pr",
"density": 6.571372740051937,
"density_atomic": 0.038114009541596806,
"volume": 472.2672900723077,
"volume_molar": 15.800333873106597,
"formula_full": "Pr10 Ge6 C2",
"formula_reduced": "Pr5Ge3C",
"formula_anonymous": "AB3C5",
"energy": -104.20636077,
"energy_per_atom": -5.789242265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.20636077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0267625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.879000Z",
"spacegroup": 193
},
{
"id": "mp-684193",
"created_at": "2022-09-04T14:41:37.223675Z",
"structure_string": "Sm44 Br96\n1.0\n0.011656 0.000000 7.210090\n7.479555 0.000000 -0.012699\n0.000000 79.069974 0.000000\nSm Br\n44 96\ndirect\n0.457772 0.126326 0.973127 Sm\n0.957772 0.626326 0.526873 Sm\n0.542228 0.873674 0.026873 Sm\n0.042228 0.373674 0.473127 Sm\n0.463017 0.806449 0.933497 Sm\n0.963017 0.306449 0.566503 Sm\n0.536983 0.193551 0.066503 Sm\n0.036983 0.693551 0.433497 Sm\n0.492026 0.176545 0.886428 Sm\n0.992026 0.676545 0.613572 Sm\n0.507974 0.823455 0.113572 Sm\n0.007974 0.323455 0.386428 Sm\n0.042429 0.626623 0.973146 Sm\n0.542429 0.126623 0.526854 Sm\n0.957571 0.373377 0.026854 Sm\n0.457571 0.873377 0.473146 Sm\n0.036535 0.306241 0.933436 Sm\n0.536535 0.806241 0.566564 Sm\n0.963465 0.693759 0.066564 Sm\n0.463465 0.193759 0.433436 Sm\n0.007877 0.676341 0.886414 Sm\n0.507877 0.176341 0.613586 Sm\n0.992123 0.323659 0.113586 Sm\n0.492123 0.823659 0.386414 Sm\n0.466297 0.112157 0.797872 Sm\n0.966297 0.612157 0.702128 Sm\n0.533703 0.887843 0.202128 Sm\n0.033703 0.387843 0.297872 Sm\n0.474320 0.780026 0.843013 Sm\n0.974320 0.280026 0.656987 Sm\n0.525680 0.219974 0.156987 Sm\n0.025680 0.719974 0.343013 Sm\n0.032684 0.610973 0.797652 Sm\n0.532684 0.110973 0.702348 Sm\n0.967316 0.389027 0.202348 Sm\n0.467316 0.889027 0.297652 Sm\n0.026079 0.279231 0.842962 Sm\n0.526079 0.779231 0.657038 Sm\n0.973921 0.720769 0.157038 Sm\n0.473921 0.220769 0.342962 Sm\n0.999726 0.372179 0.750117 Sm\n0.499726 0.872179 0.749883 Sm\n0.000274 0.627821 0.249883 Sm\n0.500274 0.127821 0.250117 Sm\n0.277521 0.872867 0.996144 Br\n0.777521 0.372867 0.503856 Br\n0.722479 0.127133 0.003856 Br\n0.222479 0.627133 0.496144 Br\n0.692406 0.824887 0.963401 Br\n0.192406 0.324887 0.536599 Br\n0.307594 0.175113 0.036599 Br\n0.807594 0.675113 0.463401 Br\n0.146868 0.964890 0.952994 Br\n0.646868 0.464890 0.547006 Br\n0.853132 0.035110 0.047006 Br\n0.353132 0.535110 0.452994 Br\n0.667021 0.126651 0.921318 Br\n0.167021 0.626651 0.578682 Br\n0.332979 0.873349 0.078682 Br\n0.832979 0.373349 0.421318 Br\n0.194841 0.983020 0.908551 Br\n0.694841 0.483020 0.591449 Br\n0.805159 0.016980 0.091449 Br\n0.305159 0.516980 0.408551 Br\n0.616685 0.807065 0.884612 Br\n0.116685 0.307065 0.615388 Br\n0.383315 0.192935 0.115388 Br\n0.883315 0.692935 0.384612 Br\n0.222604 0.372642 0.996134 Br\n0.722604 0.872642 0.503866 Br\n0.777396 0.627358 0.003866 Br\n0.277396 0.127358 0.496134 Br\n0.807844 0.325377 0.963388 Br\n0.307844 0.825377 0.536612 Br\n0.192156 0.674623 0.036612 Br\n0.692156 0.174623 0.463388 Br\n0.352526 0.464336 0.952985 Br\n0.852526 0.964336 0.547015 Br\n0.647474 0.535664 0.047015 Br\n0.147474 0.035664 0.452985 Br\n0.832410 0.626747 0.921308 Br\n0.332410 0.126747 0.578692 Br\n0.167590 0.373253 0.078692 Br\n0.667590 0.873253 0.421308 Br\n0.304933 0.483154 0.908544 Br\n0.804933 0.983154 0.591456 Br\n0.695067 0.516846 0.091456 Br\n0.195067 0.016846 0.408544 Br\n0.883060 0.307043 0.884664 Br\n0.383060 0.807043 0.615336 Br\n0.116940 0.692957 0.115336 Br\n0.616940 0.192957 0.384664 Br\n0.216189 0.892768 0.776842 Br\n0.716189 0.392768 0.723158 Br\n0.783811 0.107232 0.223158 Br\n0.283811 0.607232 0.276842 Br\n0.677117 0.805338 0.810239 Br\n0.177117 0.305338 0.689761 Br\n0.322883 0.194662 0.189761 Br\n0.822883 0.694662 0.310239 Br\n0.170490 0.945589 0.820819 Br\n0.670490 0.445589 0.679181 Br\n0.829510 0.054411 0.179181 Br\n0.329510 0.554411 0.320819 Br\n0.644652 0.130939 0.850114 Br\n0.144652 0.630939 0.649886 Br\n0.355348 0.869061 0.149886 Br\n0.855348 0.369061 0.350114 Br\n0.192836 0.978794 0.864908 Br\n0.692836 0.478794 0.635092 Br\n0.807164 0.021206 0.135092 Br\n0.307164 0.521206 0.364908 Br\n0.728028 0.133733 0.767682 Br\n0.228028 0.633733 0.732318 Br\n0.271972 0.866267 0.232318 Br\n0.771972 0.366267 0.267682 Br\n0.284720 0.392405 0.776831 Br\n0.784720 0.892405 0.723169 Br\n0.715280 0.607595 0.223169 Br\n0.215280 0.107595 0.276831 Br\n0.822806 0.305041 0.810231 Br\n0.322806 0.805041 0.689769 Br\n0.177194 0.694959 0.189769 Br\n0.677194 0.194959 0.310231 Br\n0.329172 0.446273 0.820810 Br\n0.829172 0.946273 0.679190 Br\n0.670828 0.553727 0.179190 Br\n0.170828 0.053727 0.320810 Br\n0.855653 0.630628 0.850089 Br\n0.355653 0.130628 0.649911 Br\n0.144347 0.369372 0.149911 Br\n0.644347 0.869372 0.350089 Br\n0.306923 0.478719 0.864897 Br\n0.806923 0.978719 0.635103 Br\n0.693077 0.521281 0.135103 Br\n0.193077 0.021281 0.364897 Br\n0.770615 0.634424 0.767649 Br\n0.270615 0.134424 0.732351 Br\n0.229385 0.365576 0.232351 Br\n0.729385 0.865576 0.267649 Br\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 5.563517757131129,
"density_atomic": 0.03283211057566443,
"volume": 4264.118192382361,
"volume_molar": 18.3422285512881,
"formula_full": "Sm44 Br96",
"formula_reduced": "Sm11Br24",
"formula_anonymous": "A11B24",
"energy": -634.68025852,
"energy_per_atom": -4.533430418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.41625852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9737808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.830000Z",
"spacegroup": 60
},
{
"id": "mp-557843",
"created_at": "2022-09-04T14:41:47.344237Z",
"structure_string": "Ca8 Mn4 Sb4 O24\n1.0\n-0.198386 5.682612 0.000001\n0.000001 0.000002 7.718302\n11.183076 -0.363429 0.000002\nCa Mn Sb O\n8 4 4 24\ndirect\n0.560510 0.750000 0.260648 Ca\n0.560510 0.750000 0.760649 Ca\n0.439488 0.250000 0.239351 Ca\n0.439488 0.250000 0.739350 Ca\n0.038465 0.750000 0.003964 Ca\n0.038474 0.750000 0.503979 Ca\n0.961534 0.250000 0.496035 Ca\n0.961524 0.250000 0.996019 Ca\n0.000028 0.500005 0.750016 Mn\n0.000010 0.000000 0.750009 Mn\n0.999995 0.500004 0.249998 Mn\n0.999999 0.999985 0.250002 Mn\n0.500000 0.500002 0.999997 Sb\n0.499998 0.499999 0.500001 Sb\n0.500000 0.999999 0.999997 Sb\n0.499998 0.000002 0.500002 Sb\n0.540783 0.250000 0.447446 O\n0.540783 0.250000 0.947446 O\n0.459215 0.750000 0.052552 O\n0.459215 0.750000 0.552553 O\n0.963180 0.750000 0.208410 O\n0.963186 0.750000 0.708411 O\n0.036817 0.250000 0.291588 O\n0.036813 0.250000 0.791588 O\n0.702840 0.450965 0.151221 O\n0.702842 0.450964 0.651225 O\n0.297158 0.950966 0.348778 O\n0.297156 0.950964 0.848774 O\n0.702840 0.049035 0.151221 O\n0.702841 0.049036 0.651225 O\n0.297159 0.549035 0.348778 O\n0.297157 0.549036 0.848774 O\n0.220723 0.051274 0.090203 O\n0.220719 0.051275 0.590203 O\n0.779275 0.551274 0.409796 O\n0.779280 0.551275 0.909795 O\n0.220723 0.448726 0.090203 O\n0.220719 0.448726 0.590203 O\n0.779275 0.948726 0.409796 O\n0.779279 0.948726 0.909795 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Sb",
"O"
],
"chemical_system": "Ca-Mn-O-Sb",
"density": 4.783675549448614,
"density_atomic": 0.0816435629517353,
"volume": 489.93452213307427,
"volume_molar": 7.376136638671772,
"formula_full": "Ca8 Mn4 Sb4 O24",
"formula_reduced": "Ca2MnSbO6",
"formula_anonymous": "ABC2D6",
"energy": -291.90107017,
"energy_per_atom": -7.297526754250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.74107017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.291000Z",
"spacegroup": 11
}
]
}