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=formation_energy_per_atom&page=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=41",
"results": [
{
"id": "mp-1212231",
"created_at": "2022-09-04T14:40:40.743346Z",
"structure_string": "Hf4 Ni4 Sb4\n1.0\n4.204616 0.000000 0.000000\n0.000000 6.626727 0.000000\n0.000000 0.000000 7.639916\nHf Ni Sb\n4 4 4\ndirect\n0.250000 0.500654 0.200649 Hf\n0.750000 0.499346 0.799351 Hf\n0.750000 0.999346 0.700649 Hf\n0.250000 0.000654 0.299351 Hf\n0.250000 0.683422 0.589465 Ni\n0.750000 0.316578 0.410535 Ni\n0.750000 0.816578 0.089465 Ni\n0.250000 0.183422 0.910535 Ni\n0.250000 0.786961 0.910605 Sb\n0.750000 0.213039 0.089395 Sb\n0.750000 0.713039 0.410605 Sb\n0.250000 0.286961 0.589395 Sb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"Sb"
],
"chemical_system": "Hf-Ni-Sb",
"density": 11.200078314932618,
"density_atomic": 0.05637249340051098,
"volume": 212.86977524203724,
"volume_molar": 10.68276458380926,
"formula_full": "Hf4 Ni4 Sb4",
"formula_reduced": "HfNiSb",
"formula_anonymous": "ABC",
"energy": -86.32183567,
"energy_per_atom": -7.193486305833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.55383567,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.863000Z",
"spacegroup": 62
},
{
"id": "mp-1188755",
"created_at": "2022-09-04T14:40:40.526563Z",
"structure_string": "Nd4 Al4 Pd8\n1.0\n5.894175 0.000000 0.000000\n0.000000 7.092806 0.000000\n0.000000 0.000000 7.570607\nNd Al Pd\n4 4 8\ndirect\n0.346809 0.750000 0.032736 Nd\n0.153191 0.750000 0.532736 Nd\n0.653191 0.250000 0.967264 Nd\n0.846809 0.250000 0.467264 Nd\n0.654022 0.750000 0.381781 Al\n0.845978 0.750000 0.881781 Al\n0.345978 0.250000 0.618219 Al\n0.154022 0.250000 0.118219 Al\n0.911968 0.552836 0.177068 Pd\n0.588032 0.947164 0.677068 Pd\n0.088032 0.052836 0.822932 Pd\n0.411968 0.447164 0.322932 Pd\n0.088032 0.447164 0.822932 Pd\n0.411968 0.052836 0.322932 Pd\n0.911968 0.947164 0.177068 Pd\n0.588032 0.552836 0.677068 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Pd"
],
"chemical_system": "Al-Nd-Pd",
"density": 8.060098670924813,
"density_atomic": 0.050553144335969205,
"volume": 316.49861171179015,
"volume_molar": 11.912494937956156,
"formula_full": "Nd4 Al4 Pd8",
"formula_reduced": "NdAlPd2",
"formula_anonymous": "ABC2",
"energy": -89.59530069,
"energy_per_atom": -5.599706293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.59530069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.750000Z",
"spacegroup": 62
},
{
"id": "mp-1213944",
"created_at": "2022-09-04T14:40:40.543300Z",
"structure_string": "Cr4 Cu4 As4 Pb8 O36\n1.0\n0.000000 5.967315 0.000000\n8.015647 0.000000 -2.784391\n-7.846551 0.000000 -14.383395\nCr Cu As Pb O\n4 4 4 8 36\ndirect\n0.257051 0.892219 0.843050 Cr\n0.742949 0.107781 0.156950 Cr\n0.757051 0.607781 0.656950 Cr\n0.242949 0.392219 0.343050 Cr\n0.008240 0.264132 0.749081 Cu\n0.991760 0.735868 0.250919 Cu\n0.508240 0.235868 0.750919 Cu\n0.491760 0.764132 0.249081 Cu\n0.256710 0.406400 0.915671 As\n0.743290 0.593600 0.084329 As\n0.756710 0.093600 0.584329 As\n0.243290 0.906400 0.415671 As\n0.212077 0.829128 0.628534 Pb\n0.787923 0.170872 0.371466 Pb\n0.712077 0.670872 0.871466 Pb\n0.287923 0.329128 0.128534 Pb\n0.778981 0.157512 0.933648 Pb\n0.221019 0.842488 0.066352 Pb\n0.278981 0.342488 0.566352 Pb\n0.721019 0.657512 0.433648 Pb\n0.245456 0.035542 0.786175 O\n0.754544 0.964458 0.213825 O\n0.745456 0.464458 0.713825 O\n0.254544 0.535542 0.286175 O\n0.519214 0.608254 0.600313 O\n0.480786 0.391746 0.399687 O\n0.019214 0.891746 0.899687 O\n0.980786 0.108254 0.100313 O\n0.485603 0.916592 0.906220 O\n0.514397 0.083408 0.093780 O\n0.985603 0.583408 0.593780 O\n0.014397 0.416592 0.406220 O\n0.500659 0.338906 0.861160 O\n0.499341 0.661094 0.138840 O\n0.000659 0.161094 0.638840 O\n0.999341 0.838906 0.361160 O\n0.321107 0.598534 0.955000 O\n0.678893 0.401466 0.045000 O\n0.821107 0.901466 0.545000 O\n0.178893 0.098534 0.455000 O\n0.271152 0.353368 0.720305 O\n0.728848 0.646632 0.279695 O\n0.771152 0.146632 0.779695 O\n0.228848 0.853368 0.220305 O\n0.785539 0.778102 0.720427 O\n0.214461 0.221898 0.279573 O\n0.285539 0.721898 0.779573 O\n0.714461 0.278102 0.220427 O\n0.194878 0.280800 0.984508 O\n0.805122 0.719200 0.015492 O\n0.694878 0.219200 0.515492 O\n0.305122 0.780800 0.484508 O\n0.009952 0.387442 0.856217 O\n0.990048 0.612558 0.143783 O\n0.509952 0.112558 0.643783 O\n0.490048 0.887442 0.356217 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Cr",
"Cu",
"As",
"Pb",
"O"
],
"chemical_system": "As-Cr-Cu-O-Pb",
"density": 6.078065344332684,
"density_atomic": 0.06842970304339004,
"volume": 818.3580741902593,
"volume_molar": 8.800477705100471,
"formula_full": "Cr4 Cu4 As4 Pb8 O36",
"formula_reduced": "CrCuAsPb2O9",
"formula_anonymous": "ABCD2E9",
"energy": -368.87935202,
"energy_per_atom": -6.587131286071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.15135202,
"band_gap": 0.6524000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000843,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.125000Z",
"spacegroup": 14
},
{
"id": "mp-13008",
"created_at": "2022-09-04T14:40:40.553572Z",
"structure_string": "Nd2 Cr2 Ge6\n1.0\n3.082641 -5.339291 0.000000\n3.082641 5.339291 0.000000\n0.000000 0.000000 5.750085\nNd Cr Ge\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.192368 0.807632 0.250000 Ge\n0.192368 0.384735 0.250000 Ge\n0.615265 0.807632 0.250000 Ge\n0.807632 0.192368 0.750000 Ge\n0.807632 0.615265 0.750000 Ge\n0.384735 0.192368 0.750000 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Nd",
"density": 7.266653480527608,
"density_atomic": 0.05283104462885547,
"volume": 189.2826475465556,
"volume_molar": 11.398867469508266,
"formula_full": "Nd2 Cr2 Ge6",
"formula_reduced": "NdCrGe3",
"formula_anonymous": "ABC3",
"energy": -60.51713016,
"energy_per_atom": -6.051713016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.51713016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8131339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.004000Z",
"spacegroup": 194
},
{
"id": "mp-1080277",
"created_at": "2022-09-04T14:40:40.575430Z",
"structure_string": "Ce6 Se12\n1.0\n4.116112 11.595588 0.000000\n-4.116112 11.595588 0.000000\n0.000000 9.213867 11.538753\nCe Se\n6 12\ndirect\n0.012101 0.987899 0.250000 Ce\n0.987899 0.012101 0.750000 Ce\n0.578729 0.086054 0.657203 Ce\n0.913946 0.421271 0.842797 Ce\n0.421271 0.913946 0.342797 Ce\n0.086054 0.578729 0.157203 Ce\n0.648041 0.780709 0.816257 Se\n0.219291 0.351959 0.683743 Se\n0.351959 0.219291 0.183743 Se\n0.780709 0.648041 0.316257 Se\n0.719559 0.071344 0.434015 Se\n0.928656 0.280441 0.065985 Se\n0.280441 0.928656 0.565985 Se\n0.071344 0.719559 0.934015 Se\n0.713353 0.138642 0.707692 Se\n0.861358 0.286647 0.792308 Se\n0.286647 0.861358 0.292308 Se\n0.138642 0.713353 0.207692 Se\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.695878043879583,
"density_atomic": 0.01634194230661406,
"volume": 1101.4602586569454,
"volume_molar": 36.8508262176563,
"formula_full": "Ce6 Se12",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -102.79135529,
"energy_per_atom": -5.710630849444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.12735529,
"band_gap": 0.9715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.531000Z",
"spacegroup": 15
},
{
"id": "mp-729046",
"created_at": "2022-09-04T14:40:40.609145Z",
"structure_string": "Mn7 P6 H4 O24\n1.0\n6.643336 0.000000 0.000000\n-1.600947 7.988117 0.000000\n-3.240216 -3.185905 8.871069\nMn P H O\n7 6 4 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.039777 0.717785 0.511767 Mn\n0.960223 0.282215 0.488233 Mn\n0.287288 0.814771 0.285185 Mn\n0.712712 0.185229 0.714815 Mn\n0.380601 0.454958 0.105480 Mn\n0.619399 0.545042 0.894520 Mn\n0.227271 0.144541 0.781925 P\n0.772729 0.855459 0.218075 P\n0.591653 0.771187 0.614682 P\n0.408347 0.228813 0.385318 P\n0.083175 0.582515 0.821824 P\n0.916825 0.417485 0.178176 P\n0.582379 0.503359 0.402269 H\n0.417621 0.496641 0.597731 H\n0.179959 0.876024 0.807658 H\n0.820041 0.123976 0.192342 H\n0.298056 0.543107 0.908857 O\n0.701944 0.456893 0.091143 O\n0.123833 0.535698 0.168286 O\n0.876167 0.464302 0.831714 O\n0.021037 0.169648 0.670573 O\n0.978963 0.830352 0.329427 O\n0.553823 0.754249 0.221562 O\n0.446177 0.245751 0.778438 O\n0.102486 0.782083 0.892570 O\n0.897514 0.217917 0.107430 O\n0.487741 0.382588 0.321348 O\n0.512259 0.617412 0.678652 O\n0.719635 0.703515 0.521249 O\n0.280365 0.296485 0.478751 O\n0.274542 0.061728 0.243735 O\n0.725458 0.938272 0.756265 O\n0.618665 0.199774 0.489623 O\n0.381335 0.800226 0.510377 O\n0.052562 0.544172 0.654628 O\n0.947438 0.455828 0.345372 O\n0.221232 0.186637 0.941700 O\n0.778768 0.813363 0.058300 O\n0.788361 0.061102 0.268373 O\n0.211639 0.938898 0.731627 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P",
"density": 3.3806577284600947,
"density_atomic": 0.08709179946710795,
"volume": 470.7676296834872,
"volume_molar": 6.914704710257352,
"formula_full": "Mn7 P6 H4 O24",
"formula_reduced": "Mn7P6(HO6)4",
"formula_anonymous": "A4B6C7D24",
"energy": -326.64062429,
"energy_per_atom": -7.966844494878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.47662429,
"band_gap": 2.7854,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.0034876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.107000Z",
"spacegroup": 2
},
{
"id": "mp-887412",
"created_at": "2022-09-04T14:40:40.612472Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n4.438960 7.590268 0.000000\n-4.438960 7.590268 0.000000\n0.000000 4.663167 13.723688\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.857842 0.234185 0.761511 Li\n0.503015 0.245797 0.873285 Li\n0.765815 0.142158 0.238489 Li\n0.248966 0.998596 0.624811 Li\n0.641869 0.764642 0.488494 Li\n0.736653 0.857857 0.010686 Li\n0.263385 0.640703 0.736403 Li\n0.359297 0.736615 0.263597 Li\n0.754203 0.496985 0.126715 Li\n0.001404 0.751034 0.375189 Li\n0.235358 0.358131 0.511506 Li\n0.142143 0.263347 0.989314 Li\n0.677573 0.422713 0.340463 Mn\n0.577287 0.322427 0.659537 Mn\n0.424838 0.180882 0.087924 V\n0.316733 0.078152 0.411713 V\n0.921848 0.683267 0.588287 V\n0.182456 0.921879 0.837855 V\n0.819118 0.575162 0.912076 V\n0.078121 0.817544 0.162145 V\n0.867838 0.917583 0.758502 P\n0.631532 0.084558 0.494378 P\n0.827186 0.172814 0.000000 P\n0.082417 0.132162 0.241498 P\n0.674065 0.824394 0.250802 P\n0.581470 0.631206 0.741850 P\n0.419772 0.866887 0.006409 P\n0.318185 0.681815 0.500000 P\n0.915442 0.368468 0.505622 P\n0.175606 0.325935 0.749198 P\n0.368794 0.418530 0.258150 P\n0.133113 0.580228 0.993591 P\n0.718397 0.105775 0.767217 O\n0.615387 0.165222 0.579033 O\n0.669678 0.193326 0.394745 O\n0.838817 0.799573 0.856236 O\n0.880246 0.841243 0.672736 O\n0.192020 0.141914 0.746650 O\n0.898598 0.052526 0.093804 O\n0.452356 0.074250 0.509845 O\n0.947474 0.101402 0.906196 O\n0.106839 0.219127 0.509962 O\n0.780873 0.893161 0.490037 O\n0.643910 0.188629 0.996835 O\n0.858086 0.807980 0.253350 O\n0.158757 0.119754 0.327264 O\n0.659677 0.610456 0.828022 O\n0.554013 0.897882 0.344310 O\n0.200427 0.161183 0.143764 O\n0.390556 0.781352 0.737777 O\n0.603254 0.944991 0.156582 O\n0.693212 0.666298 0.643544 O\n0.048391 0.927193 0.740435 O\n0.432993 0.044748 0.989603 O\n0.302944 0.865215 0.503547 O\n0.925750 0.547644 0.490155 O\n0.072807 0.951609 0.259565 O\n0.685406 0.642768 0.247705 O\n0.570669 0.450951 0.755920 O\n0.955252 0.567007 0.010397 O\n0.307776 0.832266 0.105141 O\n0.387252 0.563013 0.594073 O\n0.610664 0.715089 0.011149 O\n0.806674 0.330322 0.605255 O\n0.436987 0.612748 0.405927 O\n0.340314 0.882906 0.921440 O\n0.834778 0.384613 0.420967 O\n0.134785 0.697056 0.496453 O\n0.357232 0.314594 0.752295 O\n0.218648 0.609444 0.262223 O\n0.894225 0.281603 0.232783 O\n0.055009 0.396746 0.843418 O\n0.549049 0.429331 0.244080 O\n0.102118 0.445987 0.655690 O\n0.811371 0.356090 0.003165 O\n0.117094 0.659686 0.078560 O\n0.167734 0.692224 0.894859 O\n0.333702 0.306788 0.356456 O\n0.389544 0.340323 0.171978 O\n0.284911 0.389336 0.988851 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9420451135924384,
"density_atomic": 0.08650691276302554,
"volume": 924.7815861739236,
"volume_molar": 6.961456105244298,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.1737955799999,
"energy_per_atom": -7.627172444749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.66179558,
"band_gap": 0.5895000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000246,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.466000Z",
"spacegroup": 5
},
{
"id": "mp-1201793",
"created_at": "2022-09-04T14:40:40.616272Z",
"structure_string": "Si20 H120 C40\n1.0\n9.949871 0.005985 0.257170\n3.579859 12.875339 1.108344\n0.015129 -0.003121 16.973920\nSi H C\n20 120 40\ndirect\n0.624229 0.269057 0.773468 Si\n0.375771 0.730943 0.226532 Si\n0.691284 0.220823 0.642570 Si\n0.308716 0.779177 0.357430 Si\n0.816382 0.042164 0.660382 Si\n0.183618 0.957836 0.339618 Si\n0.709240 0.965014 0.767032 Si\n0.290760 0.034986 0.232968 Si\n0.586540 0.111284 0.836432 Si\n0.413460 0.888716 0.163568 Si\n0.412756 0.405701 0.780164 Si\n0.587244 0.594299 0.219836 Si\n0.792297 0.323273 0.844233 Si\n0.207703 0.676727 0.155767 Si\n0.803534 0.321731 0.555292 Si\n0.196466 0.678269 0.444708 Si\n0.879600 0.838529 0.845181 Si\n0.120400 0.161471 0.154819 Si\n0.554926 0.876627 0.716812 Si\n0.445074 0.123373 0.283188 Si\n0.557224 0.180236 0.532380 H\n0.442776 0.819764 0.467620 H\n0.455259 0.188900 0.620563 H\n0.544741 0.811100 0.379437 H\n0.470526 0.303986 0.564916 H\n0.529474 0.696014 0.435084 H\n0.052110 0.070675 0.636319 H\n0.947890 0.929325 0.363681 H\n0.024901 0.052136 0.739929 H\n0.975099 0.947864 0.260071 H\n0.065416 0.943831 0.681112 H\n0.934584 0.056169 0.318888 H\n0.879898 0.894664 0.574681 H\n0.120102 0.105336 0.425319 H\n0.714672 0.976495 0.543840 H\n0.285328 0.023505 0.456160 H\n0.869268 0.013643 0.517642 H\n0.130732 0.986357 0.482358 H\n0.625286 0.018594 0.971236 H\n0.374714 0.981406 0.028764 H\n0.739141 0.100717 0.957687 H\n0.260859 0.899283 0.042313 H\n0.558355 0.154779 0.976725 H\n0.441645 0.845221 0.023275 H\n0.333975 0.191053 0.863832 H\n0.666025 0.808947 0.136168 H\n0.348909 0.124455 0.776509 H\n0.651091 0.875545 0.223491 H\n0.371713 0.053716 0.870869 H\n0.628287 0.946284 0.129131 H\n0.292707 0.409229 0.650555 H\n0.707293 0.590771 0.349445 H\n0.245074 0.319287 0.721084 H\n0.754926 0.680713 0.278916 H\n0.173095 0.454880 0.727416 H\n0.826905 0.545120 0.272584 H\n0.238750 0.479298 0.880887 H\n0.761250 0.520702 0.119113 H\n0.305497 0.344359 0.906192 H\n0.694503 0.655641 0.093808 H\n0.403673 0.431381 0.927136 H\n0.596327 0.568619 0.072864 H\n0.340088 0.594528 0.747273 H\n0.659912 0.405472 0.252727 H\n0.505301 0.561515 0.793916 H\n0.494699 0.438485 0.206084 H\n0.493867 0.540061 0.692641 H\n0.506133 0.459939 0.307359 H\n0.809217 0.377907 0.978496 H\n0.190783 0.622093 0.021504 H\n0.637215 0.432384 0.943000 H\n0.362785 0.567616 0.057000 H\n0.689715 0.300057 0.980998 H\n0.310285 0.699943 0.019002 H\n0.890940 0.424583 0.736455 H\n0.109060 0.575417 0.263545 H\n0.748200 0.508188 0.784651 H\n0.251800 0.491812 0.215349 H\n0.913170 0.461348 0.832317 H\n0.086830 0.538652 0.167683 H\n0.948945 0.145772 0.885832 H\n0.051055 0.854228 0.114168 H\n0.018779 0.204449 0.802113 H\n0.981221 0.795551 0.197887 H\n0.030011 0.246780 0.897363 H\n0.969989 0.753220 0.102637 H\n0.759821 0.505323 0.505916 H\n0.240179 0.494677 0.494084 H\n0.602965 0.485570 0.548767 H\n0.397035 0.514430 0.451233 H\n0.739209 0.497157 0.610346 H\n0.260791 0.502843 0.389654 H\n0.033368 0.360997 0.538761 H\n0.966632 0.639003 0.461239 H\n0.016318 0.310124 0.637341 H\n0.983682 0.689876 0.362659 H\n0.058187 0.225338 0.559958 H\n0.941813 0.774662 0.440042 H\n0.837975 0.204044 0.443238 H\n0.162025 0.795956 0.556762 H\n0.680538 0.305095 0.430027 H\n0.319462 0.694905 0.569973 H\n0.843593 0.331978 0.410217 H\n0.156407 0.668022 0.589783 H\n0.073690 0.832101 0.935319 H\n0.926310 0.167899 0.064681 H\n0.058387 0.937068 0.862260 H\n0.941613 0.062932 0.137740 H\n0.940476 0.949352 0.944147 H\n0.059524 0.050648 0.055853 H\n0.940530 0.695022 0.751774 H\n0.059470 0.304978 0.248226 H\n0.059499 0.773126 0.739249 H\n0.940501 0.226874 0.260751 H\n0.072015 0.683326 0.823323 H\n0.927985 0.316674 0.176677 H\n0.736973 0.808622 0.966541 H\n0.263027 0.191378 0.033459 H\n0.726473 0.722881 0.893903 H\n0.273527 0.277119 0.106097 H\n0.880615 0.700060 0.950534 H\n0.119385 0.299940 0.049466 H\n0.721272 0.775730 0.618140 H\n0.278728 0.224270 0.381860 H\n0.721876 0.697858 0.708354 H\n0.278124 0.302142 0.291646 H\n0.579385 0.721926 0.642569 H\n0.420615 0.278074 0.357431 H\n0.367805 0.798794 0.766650 H\n0.632195 0.201206 0.233350 H\n0.501706 0.771591 0.838523 H\n0.498294 0.228409 0.161477 H\n0.379171 0.895958 0.829023 H\n0.620829 0.104042 0.170977 H\n0.367208 0.910980 0.617915 H\n0.632792 0.089020 0.382085 H\n0.360245 0.027677 0.661784 H\n0.639755 0.972323 0.338216 H\n0.487906 0.983547 0.587813 H\n0.512094 0.016453 0.412187 H\n0.527103 0.223987 0.585068 C\n0.472897 0.776013 0.414932 C\n0.007688 0.026125 0.682274 C\n0.992312 0.973875 0.317726 C\n0.818053 0.976066 0.565097 C\n0.181947 0.023934 0.434903 C\n0.633747 0.094757 0.945613 C\n0.366253 0.905243 0.054387 C\n0.391996 0.121014 0.835957 C\n0.608004 0.878986 0.164043 C\n0.268635 0.394802 0.713172 C\n0.731365 0.605198 0.286828 C\n0.334847 0.414646 0.883626 C\n0.665153 0.585354 0.116374 C\n0.442914 0.537217 0.750656 C\n0.557086 0.462783 0.249344 C\n0.724109 0.361492 0.946007 C\n0.275891 0.638508 0.053993 C\n0.838986 0.440632 0.793737 C\n0.161014 0.559368 0.206263 C\n0.962874 0.219511 0.858441 C\n0.037126 0.780489 0.141559 C\n0.716736 0.465739 0.555949 C\n0.283264 0.534261 0.444051 C\n0.995511 0.302057 0.575302 C\n0.004489 0.697943 0.424698 C\n0.789060 0.286688 0.450237 C\n0.210940 0.713312 0.549763 C\n0.998393 0.895915 0.901736 C\n0.001607 0.104085 0.098264 C\n0.997890 0.739000 0.782980 C\n0.002110 0.261000 0.217021 C\n0.796219 0.761239 0.920878 C\n0.203781 0.238761 0.079122 C\n0.655591 0.757060 0.667173 C\n0.344409 0.242940 0.332827 C\n0.441199 0.832104 0.796009 C\n0.558801 0.167896 0.203991 C\n0.431563 0.958675 0.638944 C\n0.568437 0.041325 0.361056 C\n",
"nsites": 180,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.8883431736367119,
"density_atomic": 0.0827924160866329,
"volume": 2174.1121772753963,
"volume_molar": 7.27378308865695,
"formula_full": "Si20 H120 C40",
"formula_reduced": "Si(H3C)2",
"formula_anonymous": "AB2C6",
"energy": -918.52162928,
"energy_per_atom": -5.102897940444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.52162928,
"band_gap": 3.8564,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.036000Z",
"spacegroup": 2
},
{
"id": "mp-1309481",
"created_at": "2022-09-04T14:40:40.624743Z",
"structure_string": "Na4 Co2 O6\n1.0\n-0.000036 6.314035 -0.000023\n-5.395537 3.157050 -0.000017\n0.000005 -0.000019 5.187938\nNa Co O\n4 2 6\ndirect\n0.830321 0.674629 0.520386 Na\n0.495053 0.674628 0.020380 Na\n0.504949 0.325370 0.520381 Na\n0.169680 0.325372 0.020379 Na\n0.841245 0.000000 0.048516 Co\n0.158752 0.000001 0.548518 Co\n0.834588 0.726784 0.981163 O\n0.438631 0.726782 0.481164 O\n0.561369 0.273216 0.981158 O\n0.165411 0.273218 0.481164 O\n0.888603 0.999999 0.406395 O\n0.111398 0.000001 0.906394 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 2.8733110596484104,
"density_atomic": 0.06789632337568942,
"volume": 176.7400560646065,
"volume_molar": 8.869612462927932,
"formula_full": "Na4 Co2 O6",
"formula_reduced": "Na2CoO3",
"formula_anonymous": "AB2C3",
"energy": -66.93579633,
"energy_per_atom": -5.5779830275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.53779633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9812808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.054000Z",
"spacegroup": 36
},
{
"id": "mp-1096341",
"created_at": "2022-09-04T14:40:40.627360Z",
"structure_string": "Cd1 In2 Ga1\n1.0\n-5.819324 5.899212 8.355359\n5.819324 -5.899212 8.355359\n5.819324 5.899212 -8.355359\nCd In Ga\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cd\n0.000000 0.234774 0.234774 In\n0.000000 0.765226 0.765226 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cd",
"In",
"Ga"
],
"chemical_system": "Cd-Ga-In",
"density": 0.5959531947009086,
"density_atomic": 0.003486328801127628,
"volume": 1147.3387130629299,
"volume_molar": 172.73588073655534,
"formula_full": "Cd1 In2 Ga1",
"formula_reduced": "CdIn2Ga",
"formula_anonymous": "ABC2",
"energy": -5.12743557,
"energy_per_atom": -1.2818588925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.12743557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7386151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.789000Z",
"spacegroup": 71
},
{
"id": "mp-1173897",
"created_at": "2022-09-04T14:40:40.628403Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n3.059849 0.000000 0.000000\n-0.208757 5.029314 0.000000\n-0.107159 -1.457738 4.880494\nLi Mn Co O\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Co\n0.512780 0.247698 0.226680 O\n0.962970 0.755788 0.231667 O\n0.487220 0.752302 0.773320 O\n0.037030 0.244212 0.768333 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.239492224998501,
"density_atomic": 0.10651663977561494,
"volume": 75.10563623535799,
"volume_molar": 5.653708915983529,
"formula_full": "Li2 Mn1 Co1 O4",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -54.99489716,
"energy_per_atom": -6.874362145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.94089716,
"band_gap": 0.7612999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.999000Z",
"spacegroup": 2
},
{
"id": "mp-761669",
"created_at": "2022-09-04T14:40:38.858916Z",
"structure_string": "Li8 Ti12 Co4 O32\n1.0\n2.989606 -5.176293 -0.000710\n-0.024242 3.438207 9.754428\n-8.921135 -5.148770 0.019309\nLi Ti Co O\n8 12 4 32\ndirect\n0.279870 0.559568 0.601267 Li\n0.529851 0.059540 0.351259 Li\n0.779852 0.559540 0.101224 Li\n0.029867 0.059567 0.851201 Li\n0.375207 0.750306 0.124178 Li\n0.625242 0.250376 0.874150 Li\n0.875240 0.750381 0.624174 Li\n0.125217 0.250320 0.374195 Li\n0.129016 0.749203 0.372582 Ti\n0.379023 0.249261 0.122742 Ti\n0.629149 0.749323 0.872772 Ti\n0.879125 0.249277 0.622625 Ti\n0.251834 0.503540 0.249870 Ti\n0.501919 0.003637 0.999761 Ti\n0.751930 0.503685 0.749684 Ti\n0.001880 0.003600 0.499628 Ti\n0.620447 0.749176 0.372595 Ti\n0.870457 0.249247 0.122758 Ti\n0.120401 0.749312 0.872798 Ti\n0.370375 0.249255 0.622656 Ti\n0.720776 0.441476 0.396584 Co\n0.970767 0.941438 0.146533 Co\n0.470746 0.941412 0.646505 Co\n0.220771 0.441462 0.896555 Co\n0.315199 0.629710 0.425765 O\n0.565192 0.129694 0.175733 O\n0.815184 0.629723 0.925739 O\n0.065191 0.129702 0.675750 O\n0.435265 0.871083 0.822052 O\n0.685290 0.371021 0.572130 O\n0.935316 0.871091 0.322140 O\n0.185324 0.371099 0.072054 O\n0.083841 0.625496 0.207422 O\n0.333893 0.125480 0.957376 O\n0.583900 0.625504 0.707389 O\n0.833929 0.125501 0.457388 O\n0.426940 0.854163 0.321671 O\n0.676936 0.354159 0.071633 O\n0.926932 0.854178 0.821659 O\n0.176929 0.354164 0.571658 O\n0.541849 0.625479 0.207398 O\n0.791842 0.125459 0.957345 O\n0.041758 0.625457 0.707398 O\n0.291829 0.125463 0.457407 O\n0.206626 0.873365 0.046143 O\n0.456551 0.373429 0.796146 O\n0.706546 0.873423 0.546171 O\n0.956657 0.373459 0.296157 O\n0.321635 0.643735 0.931267 O\n0.571648 0.143731 0.681249 O\n0.821688 0.643860 0.431298 O\n0.071724 0.143824 0.181198 O\n0.666291 0.873361 0.046206 O\n0.916420 0.373457 0.796269 O\n0.166398 0.873410 0.546237 O\n0.416312 0.373430 0.296253 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 3.807862180891306,
"density_atomic": 0.0932143225932049,
"volume": 600.7660458402802,
"volume_molar": 6.460531592640678,
"formula_full": "Li8 Ti12 Co4 O32",
"formula_reduced": "Li2Ti3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -461.93173297,
"energy_per_atom": -8.248780945892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.39573297,
"band_gap": 1.8695,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.702000Z",
"spacegroup": 160
}
]
}