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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10171",
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"results": [
{
"id": "mp-1236297",
"created_at": "2022-09-04T14:41:18.879556Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O10\n1.0\n0.000241 -0.244626 5.828813\n0.000168 5.856954 -0.249268\n-7.941591 2.805242 2.790035\nSr Li Mn Ga O\n4 1 2 2 10\ndirect\n0.057749 0.658214 0.784651 Sr\n0.914948 0.368907 0.215156 Sr\n0.658578 0.055832 0.784366 Sr\n0.370481 0.915530 0.215064 Sr\n0.382954 0.381622 0.736919 Li\n0.492731 0.492025 0.011858 Mn\n0.996154 0.995589 0.011728 Mn\n0.688559 0.690218 0.487432 Ga\n0.324288 0.322053 0.487757 Ga\n0.265678 0.265446 0.969618 O\n0.248984 0.747401 0.003849 O\n0.749331 0.249694 0.000785 O\n0.739191 0.738266 0.021951 O\n0.671925 0.675796 0.701070 O\n0.313346 0.307272 0.289993 O\n0.127722 0.122386 0.701411 O\n0.897267 0.902556 0.289658 O\n0.340960 0.647110 0.507565 O\n0.652012 0.345033 0.507738 O\n",
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"elements": [
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"density": 4.704368599927779,
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"volume": 270.64139739725033,
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"formula_full": "Sr4 Li1 Mn2 Ga2 O10",
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"spacegroup": 42
},
{
"id": "mp-780130",
"created_at": "2022-09-04T14:41:18.883188Z",
"structure_string": "Mn3 Cu2 Ni1 P6 O24\n1.0\n7.363947 -4.264499 0.000000\n7.363947 4.264499 0.000000\n4.894354 0.000000 6.961247\nMn Cu Ni P O\n3 2 1 6 24\ndirect\n0.858066 0.858066 0.858066 Mn\n0.642159 0.642159 0.642159 Mn\n0.357808 0.357808 0.357808 Mn\n0.002332 0.002332 0.002332 Cu\n0.500815 0.500815 0.500815 Cu\n0.141930 0.141930 0.141930 Ni\n0.960054 0.248926 0.541262 P\n0.541262 0.960054 0.248926 P\n0.248926 0.541262 0.960054 P\n0.749366 0.459383 0.037548 P\n0.459383 0.037548 0.749366 P\n0.037548 0.749366 0.459383 P\n0.876287 0.688886 0.497387 O\n0.688886 0.497387 0.876287 O\n0.945178 0.083064 0.742450 O\n0.497387 0.876287 0.688886 O\n0.984380 0.192959 0.387369 O\n0.760337 0.418219 0.562062 O\n0.742450 0.945178 0.083064 O\n0.562062 0.760337 0.418219 O\n0.804680 0.621206 0.008043 O\n0.418219 0.562062 0.760337 O\n0.909965 0.262856 0.053772 O\n0.621206 0.008043 0.804680 O\n0.387369 0.984380 0.192959 O\n0.083064 0.742450 0.945178 O\n0.578551 0.450359 0.235416 O\n0.192959 0.387369 0.984380 O\n0.450359 0.235416 0.578551 O\n0.262856 0.053772 0.909965 O\n0.235416 0.578551 0.450359 O\n0.008043 0.804680 0.621206 O\n0.510652 0.122100 0.304172 O\n0.053772 0.909965 0.262856 O\n0.304172 0.510652 0.122100 O\n0.122100 0.304172 0.510652 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Cu",
"Ni",
"P",
"O"
],
"chemical_system": "Cu-Mn-Ni-O-P",
"density": 3.4957717666215853,
"density_atomic": 0.08233922791128567,
"volume": 437.21566151661386,
"volume_molar": 7.313817378137677,
"formula_full": "Mn3 Cu2 Ni1 P6 O24",
"formula_reduced": "Mn3Cu2Ni(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -269.21591265,
"energy_per_atom": -7.478219795833334,
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"energy_uncorrected": -245.18291265,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.483000Z",
"spacegroup": 146
},
{
"id": "mp-725221",
"created_at": "2022-09-04T14:41:18.887874Z",
"structure_string": "C4 N16 Cl4\n1.0\n12.824091 0.000000 0.000000\n0.000000 6.359539 0.000000\n0.000000 2.335403 7.645439\nC N Cl\n4 16 4\ndirect\n0.609301 0.499168 0.825049 C\n0.890699 0.999168 0.325049 C\n0.390699 0.500832 0.174951 C\n0.109301 0.000832 0.674951 C\n0.379353 0.155637 0.791262 N\n0.120647 0.655637 0.291262 N\n0.620647 0.844363 0.208738 N\n0.879353 0.344363 0.708738 N\n0.402295 0.331129 0.737017 N\n0.097705 0.831129 0.237017 N\n0.597705 0.668871 0.262983 N\n0.902295 0.168871 0.762983 N\n0.614851 0.311492 0.927206 N\n0.885149 0.811492 0.427206 N\n0.385149 0.688508 0.072794 N\n0.114851 0.188508 0.572794 N\n0.601948 0.686434 0.721923 N\n0.898052 0.186434 0.221923 N\n0.398052 0.313566 0.278077 N\n0.101948 0.813566 0.778077 N\n0.161618 0.342267 0.021162 Cl\n0.338382 0.842267 0.521162 Cl\n0.838382 0.657733 0.978838 Cl\n0.661618 0.157733 0.478838 Cl\n",
"nsites": 24,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.1024398930265955,
"density_atomic": 0.03849076901284551,
"volume": 623.5261236789135,
"volume_molar": 15.645675351381609,
"formula_full": "C4 N16 Cl4",
"formula_reduced": "CN4Cl",
"formula_anonymous": "ABC4",
"energy": -163.36517508,
"energy_per_atom": -6.806882295,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:17.819000Z",
"spacegroup": 14
},
{
"id": "mp-1099111",
"created_at": "2022-09-04T14:41:18.892693Z",
"structure_string": "Ce1 Mg6 Al1\n1.0\n3.303353 -5.949524 0.000000\n3.303353 5.949524 0.000000\n0.000000 0.000000 5.244811\nCe Mg Al\n1 6 1\ndirect\n0.330841 0.669159 0.500000 Ce\n0.328052 0.164890 0.500000 Mg\n0.835110 0.671948 0.500000 Mg\n0.158009 0.321904 0.000000 Mg\n0.678096 0.841991 0.000000 Mg\n0.669900 0.330100 0.000000 Mg\n0.162666 0.837334 0.000000 Mg\n0.837330 0.162670 0.500000 Al\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Al"
],
"chemical_system": "Al-Ce-Mg",
"density": 2.520553018416294,
"density_atomic": 0.038805469516939146,
"volume": 206.1565057602997,
"volume_molar": 15.518793703478446,
"formula_full": "Ce1 Mg6 Al1",
"formula_reduced": "CeMg6Al",
"formula_anonymous": "ABC6",
"energy": -18.8605755,
"energy_per_atom": -2.3575719375,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:15.411000Z",
"spacegroup": 38
},
{
"id": "mp-1194246",
"created_at": "2022-09-04T14:41:18.903930Z",
"structure_string": "Nb8 Ni4 S16\n1.0\n0.000000 -3.372890 0.000000\n-10.410376 0.000000 0.000000\n0.000000 0.000000 -15.655734\nNb Ni S\n8 4 16\ndirect\n0.750000 0.444744 0.922218 Nb\n0.750000 0.944744 0.577782 Nb\n0.250000 0.555256 0.077782 Nb\n0.250000 0.055256 0.422218 Nb\n0.750000 0.365283 0.437969 Nb\n0.750000 0.865283 0.062031 Nb\n0.250000 0.634717 0.562031 Nb\n0.250000 0.134717 0.937969 Nb\n0.750000 0.334279 0.265040 Ni\n0.750000 0.834279 0.234960 Ni\n0.250000 0.665721 0.734960 Ni\n0.250000 0.165721 0.765040 Ni\n0.750000 0.164330 0.519876 S\n0.750000 0.664330 0.980124 S\n0.250000 0.835670 0.480124 S\n0.250000 0.335670 0.019876 S\n0.750000 0.236922 0.836732 S\n0.750000 0.736922 0.663268 S\n0.250000 0.763078 0.163268 S\n0.250000 0.263078 0.336732 S\n0.750000 0.463041 0.586628 S\n0.750000 0.963041 0.913372 S\n0.250000 0.536959 0.413372 S\n0.250000 0.036959 0.086628 S\n0.750000 0.498275 0.185165 S\n0.750000 0.998275 0.314835 S\n0.250000 0.501725 0.814835 S\n0.250000 0.001725 0.685165 S\n",
"nsites": 28,
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"elements": [
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"Ni",
"S"
],
"chemical_system": "Nb-Ni-S",
"density": 4.50405351067967,
"density_atomic": 0.05093496407742869,
"volume": 549.7206193654295,
"volume_molar": 11.823196244617849,
"formula_full": "Nb8 Ni4 S16",
"formula_reduced": "Nb2NiS4",
"formula_anonymous": "AB2C4",
"energy": -197.34145171,
"energy_per_atom": -7.047908989642857,
"energy_above_hull": null,
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"energy_uncorrected": -189.29345171,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:15.719000Z",
"spacegroup": 62
},
{
"id": "mp-1211613",
"created_at": "2022-09-04T14:41:18.906310Z",
"structure_string": "K2 Mg6 Si8 O24\n1.0\n4.578395 2.658496 0.000000\n-4.578395 2.658496 0.000000\n0.000000 1.799377 20.713975\nK Mg Si O\n2 6 8 24\ndirect\n0.585935 0.414065 0.250000 K\n0.414065 0.585935 0.750000 K\n0.663756 0.829064 0.999953 Mg\n0.336244 0.170936 0.000047 Mg\n0.170936 0.336244 0.500047 Mg\n0.829064 0.663756 0.499953 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.287858 0.781187 0.133124 Si\n0.712142 0.218813 0.866876 Si\n0.218813 0.712142 0.366876 Si\n0.781187 0.287858 0.633124 Si\n0.888342 0.047651 0.366763 Si\n0.111658 0.952349 0.633237 Si\n0.952349 0.111658 0.133237 Si\n0.047651 0.888342 0.866763 Si\n0.861036 0.030403 0.444333 O\n0.138964 0.969597 0.555667 O\n0.969597 0.138964 0.055667 O\n0.030403 0.861036 0.944333 O\n0.563666 0.888160 0.336636 O\n0.436334 0.111840 0.663364 O\n0.111840 0.436334 0.163364 O\n0.888160 0.563666 0.836636 O\n0.309711 0.818851 0.055494 O\n0.690289 0.181149 0.944506 O\n0.181149 0.690289 0.444506 O\n0.818851 0.309711 0.555494 O\n0.608974 0.932286 0.164741 O\n0.391026 0.067714 0.835259 O\n0.067714 0.391026 0.335259 O\n0.932286 0.608974 0.664741 O\n0.515211 0.357910 0.452619 O\n0.484789 0.642090 0.547381 O\n0.642090 0.484789 0.047381 O\n0.357910 0.515211 0.952619 O\n0.109320 0.935850 0.165023 O\n0.890680 0.064150 0.834977 O\n0.064150 0.890680 0.334977 O\n0.935850 0.109320 0.665023 O\n",
"nsites": 40,
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"elements": [
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"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.742161108193402,
"density_atomic": 0.07932631461916137,
"volume": 504.2462919402781,
"volume_molar": 7.591605369431022,
"formula_full": "K2 Mg6 Si8 O24",
"formula_reduced": "KMg3(SiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -295.88430424,
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"updated_at": "2021-11-28T01:35:27.372000Z",
"spacegroup": 15
},
{
"id": "mp-740731",
"created_at": "2022-09-04T14:41:18.903742Z",
"structure_string": "Al4 H24 Se6 O30\n1.0\n4.498825 -7.792194 0.000000\n4.498825 7.792194 0.000000\n0.000000 0.000000 11.093879\nAl H Se O\n4 24 6 30\ndirect\n0.666667 0.333333 0.624468 Al\n0.333333 0.666667 0.124468 Al\n0.666667 0.333333 0.041823 Al\n0.333333 0.666667 0.541823 Al\n0.584071 0.410671 0.431454 H\n0.589329 0.173400 0.431454 H\n0.826600 0.415929 0.431454 H\n0.410671 0.584071 0.931454 H\n0.173400 0.589329 0.931454 H\n0.415929 0.826600 0.931454 H\n0.544492 0.962596 0.011726 H\n0.037404 0.581897 0.011726 H\n0.418103 0.455508 0.011726 H\n0.962596 0.544492 0.511726 H\n0.581897 0.037404 0.511726 H\n0.455508 0.418103 0.511726 H\n0.578338 0.800237 0.710370 H\n0.199763 0.778101 0.710370 H\n0.221899 0.421662 0.710370 H\n0.800237 0.578338 0.210370 H\n0.778101 0.199763 0.210370 H\n0.421662 0.221899 0.210370 H\n0.423557 0.487628 0.679055 H\n0.512372 0.935929 0.679055 H\n0.064071 0.576443 0.679055 H\n0.487628 0.423557 0.179055 H\n0.935929 0.512372 0.179055 H\n0.576443 0.064071 0.179055 H\n0.736357 0.618602 0.830669 Se\n0.381398 0.117754 0.830669 Se\n0.882246 0.263643 0.830669 Se\n0.618602 0.736357 0.330669 Se\n0.117754 0.381398 0.330669 Se\n0.263643 0.882246 0.330669 Se\n0.618318 0.482915 0.709171 O\n0.517085 0.135403 0.709171 O\n0.864597 0.381682 0.709171 O\n0.482915 0.618318 0.209171 O\n0.135403 0.517085 0.209171 O\n0.381682 0.864597 0.209171 O\n0.511089 0.347576 0.500225 O\n0.652424 0.163513 0.500225 O\n0.836487 0.488911 0.500225 O\n0.347576 0.511089 0.000225 O\n0.163513 0.652424 0.000225 O\n0.488911 0.836487 0.000225 O\n0.658365 0.753159 0.825055 O\n0.246841 0.905206 0.825055 O\n0.094794 0.341635 0.825055 O\n0.753159 0.658365 0.325055 O\n0.905206 0.246841 0.325055 O\n0.341635 0.094794 0.325055 O\n0.621139 0.483772 0.952096 O\n0.516228 0.137367 0.952096 O\n0.862633 0.378861 0.952096 O\n0.483772 0.621139 0.452096 O\n0.137367 0.516228 0.452096 O\n0.378861 0.862633 0.452096 O\n0.481647 0.316610 0.147743 O\n0.683390 0.165038 0.147743 O\n0.834962 0.518353 0.147743 O\n0.316610 0.481647 0.647743 O\n0.165038 0.683390 0.647743 O\n0.518353 0.834962 0.647743 O\n",
"nsites": 64,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Al-H-O-Se",
"density": 2.318195944592245,
"density_atomic": 0.08228254144542023,
"volume": 777.8077691298897,
"volume_molar": 7.318856046752779,
"formula_full": "Al4 H24 Se6 O30",
"formula_reduced": "Al2H12(SeO5)3",
"formula_anonymous": "A2B3C12D15",
"energy": -364.66510945,
"energy_per_atom": -5.69789233515625,
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"spacegroup": 159
},
{
"id": "mp-766501",
"created_at": "2022-09-04T14:41:18.905629Z",
"structure_string": "Li6 Cr1 Co3 P6 O24\n1.0\n8.454354 0.000000 0.000000\n3.985528 7.539836 0.000000\n3.973209 2.430870 7.143917\nLi Cr Co P O\n6 1 3 6 24\ndirect\n0.975106 0.002197 0.991141 Li\n0.251097 0.653619 0.847141 Li\n0.524997 0.506749 0.494230 Li\n0.728952 0.351008 0.160281 Li\n0.347422 0.163931 0.726586 Li\n0.164467 0.727862 0.348868 Li\n0.142617 0.144464 0.144358 Cr\n0.854516 0.862752 0.853117 Co\n0.646170 0.646614 0.638539 Co\n0.351684 0.350113 0.349260 Co\n0.951321 0.549023 0.247410 P\n0.548005 0.250130 0.951415 P\n0.248975 0.954440 0.546247 P\n0.750009 0.043406 0.458789 P\n0.456888 0.749861 0.040253 P\n0.045227 0.462273 0.750629 P\n0.871180 0.501924 0.707683 O\n0.695059 0.881561 0.490731 O\n0.951564 0.733222 0.079386 O\n0.467684 0.703721 0.880973 O\n0.763348 0.566800 0.407532 O\n0.985435 0.385486 0.191973 O\n0.738913 0.094130 0.930215 O\n0.544606 0.422093 0.770437 O\n0.406713 0.761065 0.566540 O\n0.815118 0.004738 0.616461 O\n0.903612 0.074140 0.261360 O\n0.625418 0.803432 0.993996 O\n0.384414 0.190166 0.990333 O\n0.094794 0.931824 0.740740 O\n0.188822 0.990101 0.385952 O\n0.584691 0.233469 0.447242 O\n0.449721 0.582936 0.229214 O\n0.261437 0.905356 0.078561 O\n0.028384 0.617637 0.805987 O\n0.231630 0.444802 0.581869 O\n0.521738 0.305329 0.115370 O\n0.072850 0.264588 0.904972 O\n0.309215 0.114375 0.518457 O\n0.116199 0.517663 0.306753 O\n",
"nsites": 40,
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"elements": [
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],
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