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=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12150",
"results": [
{
"id": "mp-1197772",
"created_at": "2022-09-04T14:47:08.259715Z",
"structure_string": "U4 Co30 Ge4\n1.0\n0.000000 0.000000 -8.263042\n-4.088934 -7.090567 0.000000\n-4.088934 7.090567 0.000000\nU Co Ge\n4 30 4\ndirect\n0.750000 0.999972 0.000028 U\n0.250000 0.000028 0.999972 U\n0.250000 0.666759 0.333241 U\n0.750000 0.333241 0.666759 U\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.671008 0.024414 Co\n0.750000 0.353212 0.328787 Co\n0.750000 0.975698 0.646766 Co\n0.750000 0.353234 0.024302 Co\n0.750000 0.975586 0.328992 Co\n0.750000 0.671213 0.646788 Co\n0.250000 0.328992 0.975586 Co\n0.250000 0.646788 0.671213 Co\n0.250000 0.024302 0.353234 Co\n0.250000 0.646766 0.975698 Co\n0.250000 0.024414 0.671008 Co\n0.250000 0.328787 0.353212 Co\n0.481957 0.837724 0.675446 Co\n0.482029 0.837690 0.162310 Co\n0.481957 0.324554 0.162276 Co\n0.518043 0.162276 0.324554 Co\n0.517971 0.162310 0.837690 Co\n0.518043 0.675446 0.837724 Co\n0.981957 0.162276 0.324554 Co\n0.982029 0.162310 0.837690 Co\n0.981957 0.675446 0.837724 Co\n0.018043 0.837724 0.675446 Co\n0.017971 0.837690 0.162310 Co\n0.018043 0.324554 0.162276 Co\n0.600875 0.666719 0.333281 Ge\n0.399125 0.333281 0.666719 Ge\n0.100875 0.333281 0.666719 Ge\n0.899125 0.666719 0.333281 Ge\n",
"nsites": 38,
"nelements": 3,
"elements": [
"U",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-U",
"density": 10.434014738236453,
"density_atomic": 0.07930901845943278,
"volume": 479.13844778494285,
"volume_molar": 7.593260989707463,
"formula_full": "U4 Co30 Ge4",
"formula_reduced": "U2Co15Ge2",
"formula_anonymous": "A2B2C15",
"energy": -278.7066183,
"energy_per_atom": -7.334384692105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.7066183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.6555411,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.434000Z",
"spacegroup": 194
},
{
"id": "mp-1219886",
"created_at": "2022-09-04T14:47:08.261474Z",
"structure_string": "Pr1 Ti6 Bi7 O24\n1.0\n5.436630 0.000000 0.000000\n-0.039592 5.476575 0.000000\n-2.611714 -0.018096 16.775737\nPr Ti Bi O\n1 6 7 24\ndirect\n0.105991 0.006814 0.127784 Pr\n0.040417 0.501180 0.001273 Ti\n0.542080 0.999704 0.001861 Ti\n0.156098 0.500767 0.257359 Ti\n0.896609 0.499725 0.742015 Ti\n0.663471 0.000673 0.256856 Ti\n0.397138 0.001775 0.742367 Ti\n0.298012 0.526283 0.576725 Bi\n0.724479 0.474448 0.423092 Bi\n0.798505 0.974876 0.576550 Bi\n0.224474 0.026168 0.422885 Bi\n0.434183 0.497200 0.867107 Bi\n0.581037 0.510034 0.135937 Bi\n0.936275 0.005270 0.867990 Bi\n0.822143 0.764030 0.984423 O\n0.828779 0.244950 0.021815 O\n0.317215 0.735508 0.978147 O\n0.320759 0.243072 0.023089 O\n0.226159 0.440692 0.361528 O\n0.866433 0.558125 0.637965 O\n0.727236 0.059341 0.361320 O\n0.366835 0.941396 0.638289 O\n0.697578 0.775731 0.776234 O\n0.913849 0.230880 0.221555 O\n0.197139 0.724202 0.776383 O\n0.410194 0.264577 0.221209 O\n0.520875 0.745815 0.497617 O\n0.022108 0.254240 0.501624 O\n0.021204 0.754137 0.498020 O\n0.522453 0.245560 0.502108 O\n0.140457 0.572149 0.115038 O\n0.020473 0.426613 0.885085 O\n0.601774 0.927851 0.115944 O\n0.523381 0.071304 0.885130 O\n0.874797 0.719208 0.243758 O\n0.623872 0.286406 0.753362 O\n0.380069 0.775472 0.246374 O\n0.124249 0.213825 0.754180 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Bi",
"O"
],
"chemical_system": "Bi-O-Pr-Ti",
"density": 7.563138690432884,
"density_atomic": 0.07607871539799561,
"volume": 499.4826713517452,
"volume_molar": 7.91567093173955,
"formula_full": "Pr1 Ti6 Bi7 O24",
"formula_reduced": "PrTi6Bi7O24",
"formula_anonymous": "AB6C7D24",
"energy": -300.16561641,
"energy_per_atom": -7.89909516868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.67761641,
"band_gap": 2.3012,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.942000Z",
"spacegroup": 1
},
{
"id": "mp-756688",
"created_at": "2022-09-04T14:47:08.267106Z",
"structure_string": "Li8 Mn4 O8 F4\n1.0\n-4.781346 -1.976753 0.000000\n0.000000 0.000000 6.358933\n-4.781450 5.930511 0.000000\nLi Mn O F\n8 4 8 4\ndirect\n0.998360 0.250000 0.666118 Li\n0.498359 0.250000 0.166119 Li\n0.001639 0.750000 0.333882 Li\n0.501641 0.750000 0.833880 Li\n0.061264 0.750000 0.687081 Li\n0.561267 0.750000 0.187081 Li\n0.938736 0.250000 0.312919 Li\n0.438732 0.250000 0.812919 Li\n0.500000 0.000000 0.500001 Mn\n0.499999 0.500000 0.500000 Mn\n0.000002 0.000000 0.000000 Mn\n0.000002 0.500000 0.000001 Mn\n0.322737 0.750000 0.440911 O\n0.822750 0.750000 0.940915 O\n0.677263 0.250000 0.559089 O\n0.177250 0.250000 0.059085 O\n0.750003 0.500000 0.249996 O\n0.249997 0.500000 0.750003 O\n0.750003 0.000000 0.249996 O\n0.249997 0.000000 0.750003 O\n0.243743 0.250000 0.414562 F\n0.743760 0.250000 0.914567 F\n0.756256 0.750000 0.585438 F\n0.256240 0.750000 0.085433 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.3102851670978564,
"density_atomic": 0.09982704596395091,
"volume": 240.41580884469698,
"volume_molar": 6.0325743408000765,
"formula_full": "Li8 Mn4 O8 F4",
"formula_reduced": "Li2MnO2F",
"formula_anonymous": "ABC2D2",
"energy": -157.18297038999998,
"energy_per_atom": -6.549290432916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.16697039,
"band_gap": 0.5057,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.415000Z",
"spacegroup": 63
},
{
"id": "mp-1175245",
"created_at": "2022-09-04T14:47:08.269507Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.238297 0.000000 0.000000\n2.098573 5.613608 0.000000\n2.051484 1.272819 7.395376\nLi Mn Co O\n7 4 1 12\ndirect\n0.497428 0.171484 0.840943 Li\n0.488893 0.992698 0.497451 Li\n0.506652 0.821575 0.160931 Li\n0.500416 0.661415 0.837431 Li\n0.494893 0.504785 0.495515 Li\n0.515507 0.347483 0.166474 Li\n0.995976 0.498694 0.001466 Li\n0.000810 0.999987 0.997702 Mn\n0.998502 0.168371 0.330078 Mn\n0.994463 0.661181 0.329046 Mn\n0.003768 0.341487 0.669878 Mn\n0.003546 0.834683 0.671468 Co\n0.768516 0.319767 0.905693 O\n0.799673 0.167541 0.589767 O\n0.758752 0.981563 0.236222 O\n0.792568 0.849663 0.907324 O\n0.762690 0.649918 0.578648 O\n0.757321 0.479499 0.254205 O\n0.242210 0.023264 0.761277 O\n0.222785 0.847878 0.431044 O\n0.232756 0.680964 0.086976 O\n0.212229 0.505099 0.737690 O\n0.236454 0.347283 0.427221 O\n0.213195 0.143718 0.085554 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.965024127270967,
"density_atomic": 0.11036180157226352,
"volume": 217.46654782801005,
"volume_molar": 5.456725673381454,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.9076269,
"energy_per_atom": -6.9128177875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.3536269,
"band_gap": 0.5,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.337000Z",
"spacegroup": 1
},
{
"id": "mp-1226946",
"created_at": "2022-09-04T14:47:08.276874Z",
"structure_string": "Ce2 Y2 Fe34\n1.0\n4.243140 -7.349334 0.000000\n4.243140 7.349334 0.000000\n0.000000 0.000000 8.310191\nCe Y Fe\n2 2 34\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.333333 0.666667 0.393379 Fe\n0.666667 0.333333 0.606621 Fe\n0.666667 0.333333 0.893379 Fe\n0.333333 0.666667 0.106621 Fe\n0.165724 0.834276 0.513286 Fe\n0.165724 0.331449 0.513286 Fe\n0.668551 0.834276 0.513286 Fe\n0.834276 0.165724 0.486714 Fe\n0.834276 0.668551 0.486714 Fe\n0.331449 0.165724 0.486714 Fe\n0.834276 0.165724 0.013286 Fe\n0.834276 0.668551 0.013286 Fe\n0.331449 0.165724 0.013286 Fe\n0.165724 0.834276 0.986714 Fe\n0.165724 0.331449 0.986714 Fe\n0.668551 0.834276 0.986714 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.329327 0.367776 0.250000 Fe\n0.632224 0.961550 0.250000 Fe\n0.038450 0.670673 0.250000 Fe\n0.632224 0.670673 0.250000 Fe\n0.038450 0.367776 0.250000 Fe\n0.329327 0.961550 0.250000 Fe\n0.670673 0.632224 0.750000 Fe\n0.367776 0.038450 0.750000 Fe\n0.961550 0.329327 0.750000 Fe\n0.367776 0.329327 0.750000 Fe\n0.961550 0.632224 0.750000 Fe\n0.670673 0.038450 0.750000 Fe\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Y",
"Fe"
],
"chemical_system": "Ce-Fe-Y",
"density": 7.550759418417771,
"density_atomic": 0.07331743268249392,
"volume": 518.2941983874634,
"volume_molar": 8.213791099422815,
"formula_full": "Ce2 Y2 Fe34",
"formula_reduced": "CeYFe17",
"formula_anonymous": "ABC17",
"energy": -312.62200456,
"energy_per_atom": -8.226894856842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.62200456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 76.6262397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.857000Z",
"spacegroup": 194
},
{
"id": "mp-779090",
"created_at": "2022-09-04T14:47:08.279551Z",
"structure_string": "V6 O12 F6\n1.0\n5.042703 0.000000 0.000000\n2.366271 4.669472 0.000000\n0.402323 0.081401 12.523439\nV O F\n6 12 6\ndirect\n0.372807 0.319249 0.339965 V\n0.274377 0.393184 0.840227 V\n0.725623 0.606816 0.159773 V\n0.627193 0.680751 0.660035 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.484951 0.470428 0.720791 O\n0.603822 0.191423 0.448068 O\n0.250280 0.671306 0.918994 O\n0.866873 0.863150 0.608902 O\n0.051075 0.465620 0.219242 O\n0.202625 0.182655 0.944399 O\n0.797375 0.817345 0.055601 O\n0.948925 0.534380 0.780758 O\n0.133127 0.136850 0.391098 O\n0.749720 0.328694 0.081006 O\n0.396178 0.808577 0.551932 O\n0.515049 0.529572 0.279209 O\n0.735604 0.135147 0.884468 F\n0.068427 0.661100 0.417921 F\n0.591079 0.008155 0.251958 F\n0.931573 0.338900 0.582079 F\n0.408921 0.991845 0.748042 F\n0.264396 0.864853 0.115532 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.4441708106302182,
"density_atomic": 0.08138726814906636,
"volume": 294.88641830368795,
"volume_molar": 7.399364663487706,
"formula_full": "V6 O12 F6",
"formula_reduced": "VO2F",
"formula_anonymous": "ABC2",
"energy": -182.87803327,
"energy_per_atom": -7.619918052916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.66203327,
"band_gap": 0.8664000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.529000Z",
"spacegroup": 2
},
{
"id": "mp-1196297",
"created_at": "2022-09-04T14:47:08.278028Z",
"structure_string": "Cs4 Rb8 Sb16 F60\n1.0\n29.192939 0.000000 0.000000\n0.000000 8.062717 0.000000\n0.000000 3.493328 7.356418\nCs Rb Sb F\n4 8 16 60\ndirect\n0.568768 0.793804 0.707263 Cs\n0.068768 0.206196 0.792737 Cs\n0.431232 0.206196 0.292737 Cs\n0.931232 0.793804 0.207263 Cs\n0.284432 0.643442 0.865128 Rb\n0.784432 0.356558 0.634872 Rb\n0.715568 0.356558 0.134872 Rb\n0.215568 0.643442 0.365128 Rb\n0.648794 0.823112 0.161686 Rb\n0.148794 0.176888 0.338314 Rb\n0.351206 0.176888 0.838314 Rb\n0.851206 0.823112 0.661686 Rb\n0.427973 0.719426 0.809692 Sb\n0.927973 0.280574 0.690308 Sb\n0.572027 0.280574 0.190308 Sb\n0.072027 0.719426 0.309692 Sb\n0.358549 0.656765 0.337017 Sb\n0.858549 0.343235 0.162983 Sb\n0.641451 0.343235 0.662983 Sb\n0.141451 0.656765 0.837017 Sb\n0.498146 0.246363 0.749844 Sb\n0.998146 0.753637 0.750156 Sb\n0.501854 0.753637 0.250156 Sb\n0.001854 0.246363 0.249844 Sb\n0.289712 0.136310 0.374187 Sb\n0.789712 0.863690 0.125813 Sb\n0.710288 0.863690 0.625813 Sb\n0.210288 0.136310 0.874187 Sb\n0.433704 0.776044 0.543701 F\n0.933704 0.223956 0.956299 F\n0.566296 0.223956 0.456299 F\n0.066296 0.776044 0.043701 F\n0.384422 0.521394 0.834060 F\n0.884422 0.478606 0.665940 F\n0.615578 0.478606 0.165940 F\n0.115578 0.521394 0.334060 F\n0.377108 0.899171 0.728268 F\n0.877108 0.100829 0.771732 F\n0.622892 0.100829 0.271732 F\n0.122892 0.899171 0.228268 F\n0.395973 0.666903 0.091052 F\n0.895973 0.333097 0.408948 F\n0.604027 0.333097 0.908948 F\n0.104027 0.666903 0.591052 F\n0.306254 0.702005 0.170454 F\n0.806254 0.297995 0.329546 F\n0.693746 0.297995 0.829546 F\n0.193746 0.702005 0.670454 F\n0.367458 0.927909 0.225704 F\n0.867458 0.072091 0.274296 F\n0.632542 0.072091 0.774296 F\n0.132542 0.927909 0.725704 F\n0.310330 0.687264 0.501527 F\n0.810330 0.312736 0.998473 F\n0.689670 0.312736 0.498473 F\n0.189670 0.687264 0.001527 F\n0.478411 0.026695 0.690065 F\n0.978411 0.973305 0.809935 F\n0.521589 0.973305 0.309935 F\n0.021589 0.026695 0.190065 F\n0.451456 0.375645 0.564374 F\n0.951456 0.624355 0.935626 F\n0.548544 0.624355 0.435626 F\n0.048544 0.375645 0.064374 F\n0.453471 0.125487 0.949336 F\n0.953471 0.874513 0.550664 F\n0.546529 0.874513 0.050664 F\n0.046529 0.125487 0.449336 F\n0.489777 0.462023 0.821743 F\n0.989777 0.537977 0.678257 F\n0.510223 0.537977 0.178257 F\n0.010223 0.462023 0.321743 F\n0.333833 0.315629 0.435191 F\n0.833833 0.684371 0.064809 F\n0.666167 0.684371 0.564809 F\n0.166167 0.315629 0.935191 F\n0.317707 0.264733 0.132304 F\n0.817707 0.735267 0.367696 F\n0.682293 0.735267 0.867696 F\n0.182293 0.264733 0.632304 F\n0.244967 0.335219 0.316045 F\n0.744967 0.664781 0.183955 F\n0.755033 0.664781 0.683955 F\n0.255033 0.335219 0.816045 F\n0.240439 0.044492 0.244809 F\n0.740439 0.955508 0.255191 F\n0.759561 0.955508 0.755191 F\n0.259561 0.044492 0.744809 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Sb",
"F"
],
"chemical_system": "Cs-F-Rb-Sb",
"density": 4.127033978119601,
"density_atomic": 0.05082261854902808,
"volume": 1731.5125137660364,
"volume_molar": 11.849331915455124,
"formula_full": "Cs4 Rb8 Sb16 F60",
"formula_reduced": "CsRb2Sb4F15",
"formula_anonymous": "AB2C4D15",
"energy": -442.07566952,
"energy_per_atom": -5.023587153636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -414.35566952,
"band_gap": 4.0177000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0981798,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.251000Z",
"spacegroup": 14
},
{
"id": "mp-1201899",
"created_at": "2022-09-04T14:47:08.318735Z",
"structure_string": "U8 Te24 O64\n1.0\n11.416931 0.000000 0.000000\n0.000000 11.416931 0.000000\n0.000000 0.000000 11.416931\nU Te O\n8 24 64\ndirect\n0.500000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 U\n0.452979 0.759009 0.282826 Te\n0.547021 0.259009 0.217174 Te\n0.047021 0.240991 0.782826 Te\n0.952979 0.740991 0.717174 Te\n0.282826 0.452979 0.759009 Te\n0.217174 0.547021 0.259009 Te\n0.782826 0.047021 0.240991 Te\n0.717174 0.952979 0.740991 Te\n0.759009 0.282826 0.452979 Te\n0.259009 0.217174 0.547021 Te\n0.240991 0.782826 0.047021 Te\n0.740991 0.717174 0.952979 Te\n0.547021 0.240991 0.717174 Te\n0.452979 0.740991 0.782826 Te\n0.952979 0.759009 0.217174 Te\n0.047021 0.259009 0.282826 Te\n0.717174 0.547021 0.240991 Te\n0.782826 0.452979 0.740991 Te\n0.217174 0.952979 0.759009 Te\n0.282826 0.047021 0.259009 Te\n0.240991 0.717174 0.547021 Te\n0.740991 0.782826 0.452979 Te\n0.759009 0.217174 0.952979 Te\n0.259009 0.282826 0.047021 Te\n0.398749 0.676132 0.419467 O\n0.601251 0.176132 0.080533 O\n0.101251 0.323868 0.919467 O\n0.898749 0.823868 0.580533 O\n0.419467 0.398749 0.676132 O\n0.080533 0.601251 0.176132 O\n0.919467 0.101251 0.323868 O\n0.580533 0.898749 0.823868 O\n0.676132 0.419467 0.398749 O\n0.176132 0.080533 0.601251 O\n0.323868 0.919467 0.101251 O\n0.823868 0.580533 0.898749 O\n0.601251 0.323868 0.580533 O\n0.398749 0.823868 0.919467 O\n0.898749 0.676132 0.080533 O\n0.101251 0.176132 0.419467 O\n0.580533 0.601251 0.323868 O\n0.919467 0.398749 0.823868 O\n0.080533 0.898749 0.676132 O\n0.419467 0.101251 0.176132 O\n0.323868 0.580533 0.601251 O\n0.823868 0.919467 0.398749 O\n0.676132 0.080533 0.898749 O\n0.176132 0.419467 0.101251 O\n0.090283 0.840772 0.113842 O\n0.909717 0.340772 0.386158 O\n0.409717 0.159228 0.613842 O\n0.590283 0.659228 0.886158 O\n0.113842 0.090283 0.840772 O\n0.386158 0.909717 0.340772 O\n0.613842 0.409717 0.159228 O\n0.886158 0.590283 0.659228 O\n0.840772 0.113842 0.090283 O\n0.340772 0.386158 0.909717 O\n0.159228 0.613842 0.409717 O\n0.659228 0.886158 0.590283 O\n0.909717 0.159228 0.886158 O\n0.090283 0.659228 0.613842 O\n0.590283 0.840772 0.386158 O\n0.409717 0.340772 0.113842 O\n0.886158 0.909717 0.159228 O\n0.613842 0.090283 0.659228 O\n0.386158 0.590283 0.840772 O\n0.113842 0.409717 0.340772 O\n0.159228 0.886158 0.909717 O\n0.659228 0.613842 0.090283 O\n0.840772 0.386158 0.590283 O\n0.340772 0.113842 0.409717 O\n0.406439 0.593561 0.093561 O\n0.593561 0.093561 0.406439 O\n0.093561 0.406439 0.593561 O\n0.906439 0.906439 0.906439 O\n0.593561 0.406439 0.906439 O\n0.406439 0.906439 0.593561 O\n0.906439 0.593561 0.406439 O\n0.093561 0.093561 0.093561 O\n0.906646 0.093354 0.593354 O\n0.093354 0.593354 0.906646 O\n0.593354 0.906646 0.093354 O\n0.406646 0.406646 0.406646 O\n0.093354 0.906646 0.406646 O\n0.906646 0.406646 0.093354 O\n0.406646 0.093354 0.906646 O\n0.593354 0.593354 0.593354 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"U",
"Te",
"O"
],
"chemical_system": "O-Te-U",
"density": 6.684528425663698,
"density_atomic": 0.06450941507342116,
"volume": 1488.1548668630455,
"volume_molar": 9.335289667633665,
"formula_full": "U8 Te24 O64",
"formula_reduced": "UTe3O8",
"formula_anonymous": "AB3C8",
"energy": -673.16970677,
"energy_per_atom": -7.012184445520833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -629.20170677,
"band_gap": 0.0892999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0030104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.234000Z",
"spacegroup": 205
},
{
"id": "mp-1213759",
"created_at": "2022-09-04T14:47:08.320947Z",
"structure_string": "Cs12 Ir4 Br24 O4\n1.0\n7.637021 0.000000 0.000000\n0.000000 13.413389 0.000000\n0.000000 0.000000 15.952445\nCs Ir Br O\n12 4 24 4\ndirect\n0.250000 0.887359 0.538845 Cs\n0.750000 0.112641 0.461155 Cs\n0.750000 0.612641 0.038845 Cs\n0.250000 0.387359 0.961155 Cs\n0.250000 0.559561 0.643363 Cs\n0.750000 0.440439 0.356637 Cs\n0.750000 0.940439 0.143363 Cs\n0.250000 0.059561 0.856637 Cs\n0.250000 0.665766 0.273817 Cs\n0.750000 0.334234 0.726183 Cs\n0.750000 0.834234 0.773817 Cs\n0.250000 0.165766 0.226183 Cs\n0.250000 0.724452 0.904960 Ir\n0.750000 0.275548 0.095040 Ir\n0.750000 0.775548 0.404960 Ir\n0.250000 0.224452 0.595040 Ir\n0.019603 0.607188 0.849302 Br\n0.980397 0.392812 0.150698 Br\n0.980397 0.892812 0.349302 Br\n0.519603 0.392812 0.150698 Br\n0.019603 0.107188 0.650698 Br\n0.480397 0.607188 0.849302 Br\n0.480397 0.107188 0.650698 Br\n0.519603 0.892812 0.349302 Br\n0.250000 0.637165 0.044252 Br\n0.750000 0.362835 0.955748 Br\n0.750000 0.862835 0.544252 Br\n0.250000 0.137165 0.455748 Br\n0.020995 0.841365 0.960726 Br\n0.979005 0.158635 0.039274 Br\n0.979005 0.658635 0.460726 Br\n0.520995 0.158635 0.039274 Br\n0.020995 0.341365 0.539274 Br\n0.479005 0.841365 0.960726 Br\n0.479005 0.341365 0.539274 Br\n0.520995 0.658635 0.460726 Br\n0.250000 0.812102 0.763521 Br\n0.750000 0.187898 0.236479 Br\n0.750000 0.687898 0.263521 Br\n0.250000 0.312102 0.736479 Br\n0.250000 0.939400 0.160557 O\n0.750000 0.060600 0.839443 O\n0.750000 0.560600 0.660557 O\n0.250000 0.439400 0.339443 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Ir",
"Br",
"O"
],
"chemical_system": "Br-Cs-Ir-O",
"density": 4.415621077895672,
"density_atomic": 0.026925446634298616,
"volume": 1634.14188063834,
"volume_molar": 22.365982788670916,
"formula_full": "Cs12 Ir4 Br24 O4",
"formula_reduced": "Cs3IrBr6O",
"formula_anonymous": "ABC3D6",
"energy": -159.42609362,
"energy_per_atom": -3.6233203095454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.86209362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2624798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.003000Z",
"spacegroup": 62
},
{
"id": "mp-768710",
"created_at": "2022-09-04T14:47:08.337634Z",
"structure_string": "Rb12 Fe4 O12\n1.0\n12.501079 0.000000 0.000000\n0.000000 5.042712 0.000000\n0.000000 2.600255 11.291224\nRb Fe O\n12 4 12\ndirect\n0.415131 0.895240 0.638801 Rb\n0.989526 0.729954 0.623330 Rb\n0.234543 0.508758 0.962909 Rb\n0.084869 0.895240 0.138801 Rb\n0.510474 0.729954 0.123330 Rb\n0.734543 0.491242 0.537091 Rb\n0.265457 0.508758 0.462909 Rb\n0.489526 0.270046 0.876670 Rb\n0.915131 0.104760 0.861199 Rb\n0.765457 0.491242 0.037091 Rb\n0.010474 0.270046 0.376670 Rb\n0.584869 0.104760 0.361199 Rb\n0.682400 0.805420 0.757040 Fe\n0.817600 0.805420 0.257040 Fe\n0.182400 0.194580 0.742960 Fe\n0.317600 0.194580 0.242960 Fe\n0.636680 0.951522 0.607137 O\n0.588558 0.766955 0.882672 O\n0.863320 0.951522 0.107137 O\n0.814959 0.641897 0.783347 O\n0.911442 0.766955 0.382672 O\n0.685041 0.641897 0.283347 O\n0.314959 0.358103 0.716653 O\n0.088558 0.233045 0.617328 O\n0.185041 0.358103 0.216653 O\n0.136680 0.048478 0.892863 O\n0.411442 0.233045 0.117328 O\n0.363320 0.048478 0.392863 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.3616793869019,
"density_atomic": 0.03933737202637546,
"volume": 711.7913210172295,
"volume_molar": 15.308955453257509,
"formula_full": "Rb12 Fe4 O12",
"formula_reduced": "Rb3FeO3",
"formula_anonymous": "AB3C3",
"energy": -146.39199829,
"energy_per_atom": -5.228285653214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.12399829,
"band_gap": 0.7393000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9981438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.592000Z",
"spacegroup": 14
},
{
"id": "mp-752393",
"created_at": "2022-09-04T14:47:08.358868Z",
"structure_string": "Be4 P4 O14\n1.0\n3.707899 3.328984 0.000000\n-3.707899 3.328984 0.000000\n0.000000 3.133493 8.320651\nBe P O\n4 4 14\ndirect\n0.608519 0.272447 0.472599 Be\n0.727553 0.391481 0.027401 Be\n0.272447 0.608519 0.972599 Be\n0.391481 0.727553 0.527401 Be\n0.794277 0.812434 0.204204 P\n0.812434 0.794277 0.704204 P\n0.187566 0.205723 0.295796 P\n0.205723 0.187566 0.795796 P\n0.945326 0.302646 0.395123 O\n0.886578 0.601764 0.108957 O\n0.578476 0.649201 0.364911 O\n0.072259 0.927741 0.250000 O\n0.302646 0.945326 0.895123 O\n0.601764 0.886578 0.608957 O\n0.649201 0.578476 0.864911 O\n0.350799 0.421524 0.135089 O\n0.398236 0.113422 0.391043 O\n0.697354 0.054674 0.104877 O\n0.927741 0.072259 0.750000 O\n0.421524 0.350799 0.635089 O\n0.113422 0.398236 0.891043 O\n0.054674 0.697354 0.604877 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Be",
"P",
"O"
],
"chemical_system": "Be-O-P",
"density": 3.103704184950973,
"density_atomic": 0.1071015546855913,
"volume": 205.4125177228611,
"volume_molar": 5.622832252695746,
"formula_full": "Be4 P4 O14",
"formula_reduced": "Be2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -166.62804993,
"energy_per_atom": -7.5740022695454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.01004993,
"band_gap": 5.4393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.194000Z",
"spacegroup": 15
},
{
"id": "mp-7688",
"created_at": "2022-09-04T14:47:10.601600Z",
"structure_string": "Li4 Cd2 Ge2 O8\n1.0\n5.240700 0.000000 0.000000\n0.000000 5.575037 0.000000\n0.000000 0.000000 6.705555\nLi Cd Ge O\n4 2 2 8\ndirect\n0.987815 0.330279 0.250390 Li\n0.487815 0.669721 0.750390 Li\n0.987815 0.330279 0.749610 Li\n0.487815 0.669721 0.249610 Li\n0.490816 0.175751 0.500000 Cd\n0.990816 0.824249 0.000000 Cd\n0.481939 0.184523 0.000000 Ge\n0.981939 0.815477 0.500000 Ge\n0.563384 0.871714 0.000000 O\n0.142301 0.203221 0.000000 O\n0.063384 0.128286 0.500000 O\n0.642301 0.796779 0.500000 O\n0.108965 0.665643 0.287097 O\n0.608965 0.334357 0.212903 O\n0.608965 0.334357 0.787097 O\n0.108965 0.665643 0.712903 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Cd",
"Ge",
"O"
],
"chemical_system": "Cd-Ge-Li-O",
"density": 4.4570596151904365,
"density_atomic": 0.08166730045925102,
"volume": 195.9168468900648,
"volume_molar": 7.373992682670865,
"formula_full": "Li4 Cd2 Ge2 O8",
"formula_reduced": "Li2CdGeO4",
"formula_anonymous": "ABC2D4",
"energy": -92.20066052,
"energy_per_atom": -5.7625412825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.70466052,
"band_gap": 2.455,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004402,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.626000Z",
"spacegroup": 31
}
]
}