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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10185",
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"results": [
{
"id": "mp-24755",
"created_at": "2022-09-04T14:45:59.719051Z",
"structure_string": "Rb4 Ni2 H24 Se4 O28\n1.0\n12.742844 0.000000 0.000000\n0.000000 6.439459 0.000000\n0.000000 2.412096 9.054081\nRb Ni H Se O\n4 2 24 4 28\ndirect\n0.153799 0.657835 0.133798 Rb\n0.653799 0.342165 0.366202 Rb\n0.846201 0.342165 0.866202 Rb\n0.346201 0.657835 0.633798 Rb\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.363075 0.321905 0.972313 H\n0.593929 0.927924 0.267234 H\n0.093929 0.072076 0.232766 H\n0.406071 0.072076 0.732766 H\n0.906071 0.927924 0.767234 H\n0.681712 0.999504 0.143935 H\n0.181712 0.000496 0.356065 H\n0.318288 0.000496 0.856065 H\n0.818288 0.999504 0.643935 H\n0.590501 0.313404 0.796080 H\n0.090501 0.686596 0.703920 H\n0.409499 0.686596 0.203920 H\n0.909499 0.313404 0.296080 H\n0.627373 0.091565 0.762029 H\n0.863075 0.678095 0.527687 H\n0.127373 0.908435 0.737971 H\n0.136925 0.321905 0.472313 H\n0.636925 0.678095 0.027687 H\n0.944374 0.668130 0.402208 H\n0.444374 0.331870 0.097792 H\n0.055626 0.331870 0.597792 H\n0.555626 0.668130 0.902208 H\n0.372627 0.908435 0.237971 H\n0.872627 0.091565 0.262029 H\n0.140364 0.267651 0.903651 Se\n0.359636 0.267651 0.403651 Se\n0.640364 0.732349 0.596349 Se\n0.859636 0.732349 0.096349 Se\n0.611349 0.161903 0.842209 O\n0.111349 0.838097 0.657791 O\n0.388651 0.838097 0.157791 O\n0.888651 0.161903 0.342209 O\n0.756285 0.576495 0.084178 O\n0.562380 0.709296 0.997082 O\n0.062380 0.290704 0.502918 O\n0.437620 0.290704 0.002918 O\n0.937620 0.709296 0.497082 O\n0.743715 0.576495 0.584178 O\n0.892637 0.025867 0.667364 O\n0.392637 0.974133 0.832636 O\n0.107363 0.974133 0.332636 O\n0.607363 0.025867 0.167364 O\n0.243715 0.423505 0.915822 O\n0.435164 0.403016 0.263110 O\n0.935164 0.596984 0.236890 O\n0.564836 0.596984 0.736890 O\n0.064836 0.403016 0.763110 O\n0.317560 0.034557 0.372870 O\n0.817560 0.965443 0.127130 O\n0.682440 0.965443 0.627130 O\n0.431095 0.222635 0.558080 O\n0.931095 0.777365 0.941920 O\n0.568905 0.777365 0.441920 O\n0.068905 0.222635 0.058080 O\n0.256285 0.423505 0.415822 O\n0.182440 0.034557 0.872870 O\n",
"nsites": 62,
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"elements": [
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"Ni",
"H",
"Se",
"O"
],
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"density": 2.7877258522331365,
"density_atomic": 0.08345100383503523,
"volume": 742.9509191112994,
"volume_molar": 7.216379052676806,
"formula_full": "Rb4 Ni2 H24 Se4 O28",
"formula_reduced": "Rb2NiH12(SeO7)2",
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"updated_at": "2021-11-28T01:37:16.851000Z",
"spacegroup": 14
},
{
"id": "mp-1245373",
"created_at": "2022-09-04T14:47:58.600084Z",
"structure_string": "Ca28 C4 N24\n1.0\n10.599996 0.000000 0.000000\n0.000000 6.172712 0.000000\n0.000000 0.000000 12.593821\nCa C N\n28 4 24\ndirect\n0.043397 0.742216 0.985588 Ca\n0.456603 0.757784 0.485588 Ca\n0.543397 0.757784 0.014412 Ca\n0.956603 0.742216 0.514412 Ca\n0.956603 0.257784 0.014412 Ca\n0.543397 0.242216 0.514412 Ca\n0.456603 0.242216 0.985588 Ca\n0.043397 0.257784 0.485588 Ca\n0.214071 0.861919 0.623768 Ca\n0.285929 0.638081 0.123768 Ca\n0.714071 0.638081 0.376232 Ca\n0.785929 0.861919 0.876232 Ca\n0.785929 0.138081 0.376232 Ca\n0.714071 0.361919 0.876232 Ca\n0.285929 0.361919 0.623768 Ca\n0.214071 0.138081 0.123768 Ca\n0.295635 0.625838 0.867130 Ca\n0.204365 0.874162 0.367130 Ca\n0.795635 0.874162 0.132870 Ca\n0.704365 0.625838 0.632870 Ca\n0.704365 0.374162 0.132870 Ca\n0.795635 0.125838 0.632870 Ca\n0.204365 0.125838 0.867130 Ca\n0.295635 0.374162 0.367130 Ca\n0.000000 0.461457 0.750000 Ca\n0.500000 0.038543 0.250000 Ca\n0.000000 0.538543 0.250000 Ca\n0.500000 0.961457 0.750000 Ca\n0.000000 0.939586 0.750000 C\n0.500000 0.560414 0.250000 C\n0.000000 0.060414 0.250000 C\n0.500000 0.439586 0.750000 C\n0.112281 0.790115 0.789215 N\n0.387719 0.709885 0.289215 N\n0.612281 0.709885 0.210785 N\n0.887719 0.790115 0.710785 N\n0.887719 0.209885 0.210785 N\n0.612281 0.290115 0.710785 N\n0.387719 0.290115 0.789215 N\n0.112281 0.209885 0.289215 N\n0.166954 0.588448 0.499193 N\n0.333046 0.911552 0.999193 N\n0.666954 0.911552 0.500807 N\n0.833046 0.588448 0.000807 N\n0.833046 0.411552 0.500807 N\n0.666954 0.088448 0.000807 N\n0.333046 0.088448 0.499193 N\n0.166954 0.411552 0.999193 N\n0.464079 0.583223 0.655725 N\n0.035921 0.916777 0.155725 N\n0.964079 0.916777 0.344275 N\n0.535921 0.583223 0.844275 N\n0.535921 0.416777 0.344275 N\n0.964079 0.083223 0.844275 N\n0.035921 0.083223 0.655725 N\n0.464079 0.416777 0.155725 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ca",
"C",
"N"
],
"chemical_system": "C-Ca-N",
"density": 3.0356143512573635,
"density_atomic": 0.0679592840295063,
"volume": 824.0228071809312,
"volume_molar": 8.861395239810548,
"formula_full": "Ca28 C4 N24",
"formula_reduced": "Ca7CN6",
"formula_anonymous": "AB6C7",
"energy": -336.39846261,
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"updated_at": "2021-11-28T01:38:24.574000Z",
"spacegroup": 60
},
{
"id": "mp-40575",
"created_at": "2022-09-04T14:42:57.260370Z",
"structure_string": "Li2 Ni4 P8 H6 O28\n1.0\n6.488949 5.518318 0.000000\n-6.488949 5.518318 0.000000\n0.000000 4.866307 7.434478\nLi Ni P H O\n2 4 8 6 28\ndirect\n0.364278 0.643871 0.742730 Li\n0.643871 0.364278 0.242730 Li\n0.502963 0.001508 0.002986 Ni\n0.405168 0.595374 0.251330 Ni\n0.595374 0.405168 0.751330 Ni\n0.001508 0.502963 0.502986 Ni\n0.285788 0.855158 0.434934 P\n0.676997 0.765770 0.816868 P\n0.143830 0.720305 0.071558 P\n0.765770 0.676997 0.316868 P\n0.232171 0.323695 0.685392 P\n0.855158 0.285788 0.934934 P\n0.323695 0.232171 0.185392 P\n0.720305 0.143830 0.571558 P\n0.025320 0.526771 0.990652 H\n0.731241 0.941306 0.207302 H\n0.941306 0.731241 0.707302 H\n0.061817 0.269373 0.289974 H\n0.269373 0.061817 0.789974 H\n0.526771 0.025320 0.490652 H\n0.278417 0.905014 0.961476 O\n0.734572 0.949763 0.643276 O\n0.574721 0.787357 0.983681 O\n0.380037 0.860049 0.550952 O\n0.142683 0.629330 0.945736 O\n0.855335 0.744209 0.812760 O\n0.096411 0.723583 0.540151 O\n0.396386 0.831315 0.269835 O\n0.744209 0.855335 0.312760 O\n0.569061 0.625234 0.793341 O\n0.167210 0.603339 0.232152 O\n0.949763 0.734572 0.143276 O\n0.787357 0.574721 0.483681 O\n0.375457 0.431387 0.706476 O\n0.625234 0.569061 0.293341 O\n0.212881 0.425839 0.516615 O\n0.049533 0.265909 0.856874 O\n0.831315 0.396386 0.769835 O\n0.431387 0.375457 0.206476 O\n0.257188 0.146873 0.685048 O\n0.603339 0.167210 0.732152 O\n0.905014 0.278417 0.461476 O\n0.146873 0.257188 0.185048 O\n0.860049 0.380037 0.050952 O\n0.629330 0.142683 0.445736 O\n0.425839 0.212881 0.016615 O\n0.265909 0.049533 0.356875 O\n0.723583 0.096411 0.040151 O\n",
"nsites": 48,
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"elements": [
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"H",
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],
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"density": 2.964346296656306,
"density_atomic": 0.09015289483893917,
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"formula_full": "Li2 Ni4 P8 H6 O28",
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"updated_at": "2021-11-28T01:35:55.729000Z",
"spacegroup": 9
},
{
"id": "mp-773040",
"created_at": "2022-09-04T14:41:57.763657Z",
"structure_string": "As20 Pb12 S40\n1.0\n8.750369 0.000000 0.000000\n0.000000 8.607762 0.000000\n0.000000 0.510861 25.585638\nAs Pb S\n20 12 40\ndirect\n0.153091 0.507881 0.902261 As\n0.143769 0.064193 0.903166 As\n0.442484 0.284870 0.816698 As\n0.831263 0.616220 0.810504 As\n0.818577 0.996868 0.826088 As\n0.672906 0.633508 0.689636 As\n0.680951 0.260007 0.674109 As\n0.055030 0.961784 0.684974 As\n0.352464 0.746737 0.594866 As\n0.352329 0.185422 0.598068 As\n0.852329 0.814578 0.401932 As\n0.852464 0.253263 0.405134 As\n0.555030 0.038216 0.315026 As\n0.180951 0.739993 0.325891 As\n0.172906 0.366492 0.310364 As\n0.318577 0.003132 0.173912 As\n0.331263 0.383780 0.189496 As\n0.942484 0.715130 0.183302 As\n0.643769 0.935807 0.096834 As\n0.653091 0.492119 0.097739 As\n0.792015 0.760473 0.954861 Pb\n0.787698 0.263626 0.960170 Pb\n0.486591 0.735643 0.828562 Pb\n0.019443 0.514505 0.668828 Pb\n0.700161 0.485287 0.541731 Pb\n0.717253 0.991978 0.545384 Pb\n0.200161 0.514713 0.458269 Pb\n0.217253 0.008022 0.454616 Pb\n0.519443 0.485495 0.331172 Pb\n0.986591 0.264357 0.171438 Pb\n0.287698 0.736374 0.039830 Pb\n0.292015 0.239527 0.045139 Pb\n0.013916 0.497075 0.977071 S\n0.020559 0.026040 0.980716 S\n0.310459 0.277635 0.919140 S\n0.311994 0.697223 0.924890 S\n0.633133 0.991631 0.886219 S\n0.676924 0.525434 0.877178 S\n0.967175 0.212499 0.858318 S\n0.974127 0.799964 0.855180 S\n0.332018 0.077192 0.774576 S\n0.327695 0.473528 0.779699 S\n0.175177 0.773316 0.719984 S\n0.159802 0.167229 0.728997 S\n0.524255 0.454850 0.644983 S\n0.531887 0.038419 0.642661 S\n0.826354 0.727498 0.623648 S\n0.865613 0.256462 0.613580 S\n0.190636 0.559133 0.573167 S\n0.192382 0.971503 0.578148 S\n0.495186 0.755314 0.520305 S\n0.475784 0.227501 0.521367 S\n0.975784 0.772499 0.478633 S\n0.995186 0.244686 0.479695 S\n0.692382 0.028497 0.421852 S\n0.690636 0.440867 0.426833 S\n0.365613 0.743538 0.386420 S\n0.326354 0.272502 0.376352 S\n0.031887 0.961581 0.357339 S\n0.024255 0.545150 0.355017 S\n0.659802 0.832771 0.271003 S\n0.675177 0.226684 0.280016 S\n0.827695 0.526472 0.220301 S\n0.832018 0.922808 0.225424 S\n0.474127 0.200036 0.144820 S\n0.467175 0.787501 0.141682 S\n0.176924 0.474566 0.122822 S\n0.133133 0.008369 0.113781 S\n0.811994 0.302777 0.075110 S\n0.810459 0.722365 0.080860 S\n0.513916 0.502925 0.022929 S\n0.520559 0.973960 0.019284 S\n",
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],
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"formula_full": "As20 Pb12 S40",
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"spacegroup": 4
},
{
"id": "mp-18109",
"created_at": "2022-09-04T14:44:19.467085Z",
"structure_string": "Rb4 Dy4 S8 O32\n1.0\n5.349351 0.000000 0.000000\n0.000000 9.584050 0.000000\n0.000000 0.000000 13.555667\nRb Dy S O\n4 4 8 32\ndirect\n0.250000 0.077687 0.250000 Rb\n0.250000 0.422313 0.750000 Rb\n0.750000 0.922313 0.750000 Rb\n0.750000 0.577687 0.250000 Rb\n0.172881 0.750000 0.500000 Dy\n0.327119 0.750000 0.000000 Dy\n0.827119 0.250000 0.500000 Dy\n0.672881 0.250000 0.000000 Dy\n0.764021 0.913460 0.082887 S\n0.764021 0.586540 0.917113 S\n0.735979 0.913460 0.417113 S\n0.735979 0.586540 0.582887 S\n0.235979 0.086540 0.917113 S\n0.235979 0.413460 0.082887 S\n0.264021 0.086540 0.582887 S\n0.264021 0.413460 0.417113 S\n0.012531 0.847535 0.099588 O\n0.012531 0.652465 0.900412 O\n0.487469 0.847535 0.400412 O\n0.487469 0.652465 0.599588 O\n0.987469 0.152465 0.900412 O\n0.987469 0.347535 0.099588 O\n0.512531 0.152465 0.599588 O\n0.512531 0.347535 0.400412 O\n0.565179 0.842584 0.142374 O\n0.565179 0.657416 0.857626 O\n0.934821 0.842584 0.357626 O\n0.934821 0.657416 0.642374 O\n0.434821 0.157416 0.857626 O\n0.434821 0.342584 0.142374 O\n0.065179 0.157416 0.642374 O\n0.065179 0.342584 0.357626 O\n0.281318 0.564136 0.390341 O\n0.281318 0.935864 0.609659 O\n0.218682 0.564136 0.109659 O\n0.218682 0.935864 0.890341 O\n0.718682 0.435864 0.609659 O\n0.718682 0.064136 0.390341 O\n0.781318 0.435864 0.890341 O\n0.781318 0.064136 0.109659 O\n0.185534 0.397492 0.522261 O\n0.185534 0.102508 0.477739 O\n0.314466 0.397492 0.977739 O\n0.314466 0.102508 0.022261 O\n0.814466 0.602508 0.477739 O\n0.814466 0.897492 0.522261 O\n0.685534 0.602508 0.022261 O\n0.685534 0.897492 0.977739 O\n",
"nsites": 48,
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"elements": [
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"formula_full": "Rb4 Dy4 S8 O32",
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},
{
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"created_at": "2022-09-04T14:40:54.272294Z",
"structure_string": "Ba4 Sm6 Si6 Se2 O24\n1.0\n5.050183 -8.747174 0.000000\n5.050183 8.747174 0.000000\n0.000000 0.000000 7.205267\nBa Sm Si Se O\n4 6 6 2 24\ndirect\n0.666667 0.333333 0.998193 Ba\n0.333333 0.666667 0.001807 Ba\n0.333333 0.666667 0.498193 Ba\n0.666667 0.333333 0.501807 Ba\n0.733497 0.995573 0.750000 Sm\n0.266503 0.004427 0.250000 Sm\n0.262076 0.266503 0.750000 Sm\n0.737924 0.733497 0.250000 Sm\n0.004427 0.737924 0.750000 Sm\n0.995573 0.262076 0.250000 Sm\n0.979315 0.360941 0.750000 Si\n0.020685 0.639059 0.250000 Si\n0.381626 0.020685 0.750000 Si\n0.618374 0.979315 0.250000 Si\n0.639059 0.618374 0.750000 Si\n0.360941 0.381626 0.250000 Si\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n0.901162 0.246785 0.930828 O\n0.098838 0.753215 0.069172 O\n0.345622 0.098838 0.930828 O\n0.098838 0.753215 0.430828 O\n0.654378 0.901162 0.069172 O\n0.901162 0.246785 0.569172 O\n0.753215 0.654378 0.930828 O\n0.654378 0.901162 0.430828 O\n0.246785 0.345622 0.069172 O\n0.345622 0.098838 0.569172 O\n0.246785 0.345622 0.430828 O\n0.753215 0.654378 0.569172 O\n0.919080 0.486272 0.750000 O\n0.080920 0.513728 0.250000 O\n0.567193 0.080920 0.750000 O\n0.432807 0.919080 0.250000 O\n0.513728 0.432807 0.750000 O\n0.486272 0.567193 0.250000 O\n0.554753 0.720440 0.750000 O\n0.445247 0.279560 0.250000 O\n0.165687 0.445247 0.750000 O\n0.834313 0.554753 0.250000 O\n0.279560 0.834313 0.750000 O\n0.720440 0.165687 0.250000 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ba",
"Sm",
"Si",
"Se",
"O"
],
"chemical_system": "Ba-O-Se-Si-Sm",
"density": 5.63932405546007,
"density_atomic": 0.06597726898019397,
"volume": 636.5828814861703,
"volume_molar": 9.127599327895515,
"formula_full": "Ba4 Sm6 Si6 Se2 O24",
"formula_reduced": "Ba2Sm3Si3SeO12",
"formula_anonymous": "AB2C3D3E12",
"energy": -336.47983978,
"energy_per_atom": -8.011424756666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.04783978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4570059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.010000Z",
"spacegroup": 176
},
{
"id": "mp-771957",
"created_at": "2022-09-04T14:45:54.186208Z",
"structure_string": "Ta8 Pb4 O24\n1.0\n5.744365 0.000000 0.000000\n0.000000 7.736064 0.000000\n0.000000 0.000000 11.195482\nTa Pb O\n8 4 24\ndirect\n0.038373 0.503143 0.142517 Ta\n0.038373 0.996857 0.142517 Ta\n0.538373 0.003143 0.357483 Ta\n0.538373 0.496857 0.357483 Ta\n0.461627 0.503143 0.642517 Ta\n0.461627 0.996857 0.642517 Ta\n0.961627 0.003143 0.857483 Ta\n0.961627 0.496857 0.857483 Ta\n0.539981 0.250000 0.038123 Pb\n0.039981 0.750000 0.461877 Pb\n0.960019 0.250000 0.538123 Pb\n0.460019 0.750000 0.961877 Pb\n0.785814 0.534398 0.023205 O\n0.785814 0.965602 0.023205 O\n0.134882 0.750000 0.130752 O\n0.973722 0.250000 0.146434 O\n0.353857 0.045857 0.216732 O\n0.353857 0.454143 0.216732 O\n0.853857 0.954143 0.283268 O\n0.853857 0.545857 0.283268 O\n0.473722 0.750000 0.353566 O\n0.634882 0.250000 0.369248 O\n0.285814 0.034398 0.476795 O\n0.285814 0.465602 0.476795 O\n0.714186 0.534398 0.523205 O\n0.714186 0.965602 0.523205 O\n0.365118 0.750000 0.630752 O\n0.526278 0.250000 0.646434 O\n0.146143 0.045857 0.716732 O\n0.146143 0.454143 0.716732 O\n0.646143 0.545857 0.783268 O\n0.646143 0.954143 0.783268 O\n0.026278 0.750000 0.853566 O\n0.865118 0.250000 0.869248 O\n0.214186 0.034398 0.976795 O\n0.214186 0.465602 0.976795 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ta",
"density": 8.879449463486518,
"density_atomic": 0.0723598442402499,
"volume": 497.5135087421199,
"volume_molar": 8.322489943462601,
"formula_full": "Ta8 Pb4 O24",
"formula_reduced": "Ta2PbO6",
"formula_anonymous": "AB2C6",
"energy": -336.49365903,
"energy_per_atom": -9.347046084166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.00565903,
"band_gap": 2.3142,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.498000Z",
"spacegroup": 62
}
]
}