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{
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"results": [
{
"id": "mp-1199912",
"created_at": "2022-09-04T14:39:08.662625Z",
"structure_string": "Ce2 Zn40 Ir4\n1.0\n0.000000 7.164191 7.164191\n7.164191 0.000000 7.164191\n7.164191 7.164191 0.000000\nCe Zn Ir\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.861788 0.861788 0.138212 Zn\n0.138212 0.138212 0.861788 Zn\n0.861788 0.138212 0.861788 Zn\n0.138212 0.861788 0.138212 Zn\n0.138212 0.861788 0.861788 Zn\n0.861788 0.138212 0.138212 Zn\n0.388212 0.388212 0.111788 Zn\n0.111788 0.111788 0.388212 Zn\n0.388212 0.111788 0.388212 Zn\n0.111788 0.388212 0.111788 Zn\n0.111788 0.388212 0.388212 Zn\n0.388212 0.111788 0.111788 Zn\n0.568466 0.301541 0.301541 Zn\n0.301541 0.568466 0.828453 Zn\n0.301541 0.828453 0.568466 Zn\n0.828453 0.301541 0.301541 Zn\n0.301541 0.301541 0.568466 Zn\n0.568466 0.828453 0.301541 Zn\n0.828453 0.568466 0.301541 Zn\n0.301541 0.301541 0.828453 Zn\n0.301541 0.568466 0.301541 Zn\n0.828453 0.301541 0.568466 Zn\n0.568466 0.301541 0.828453 Zn\n0.301541 0.828453 0.301541 Zn\n0.681534 0.948459 0.948459 Zn\n0.948459 0.681534 0.421547 Zn\n0.948459 0.421547 0.681534 Zn\n0.421547 0.948459 0.948459 Zn\n0.948459 0.948459 0.681534 Zn\n0.681534 0.421547 0.948459 Zn\n0.421547 0.681534 0.948459 Zn\n0.948459 0.948459 0.421547 Zn\n0.948459 0.681534 0.948459 Zn\n0.421547 0.948459 0.681534 Zn\n0.681534 0.948459 0.421547 Zn\n0.948459 0.421547 0.948459 Zn\n0.625000 0.125000 0.125000 Ir\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"Ir"
],
"chemical_system": "Ce-Ir-Zn",
"density": 8.27648855817746,
"density_atomic": 0.06254986384253358,
"volume": 735.4132714949291,
"volume_molar": 9.627743995031649,
"formula_full": "Ce2 Zn40 Ir4",
"formula_reduced": "Ce(Zn10Ir)2",
"formula_anonymous": "AB2C20",
"energy": -108.17222095,
"energy_per_atom": -2.351570020652174,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:41.694000Z",
"spacegroup": 227
},
{
"id": "mp-1250148",
"created_at": "2022-09-04T14:39:08.665780Z",
"structure_string": "Na5 Si6 O18\n1.0\n7.456287 0.377176 2.315567\n3.530085 7.085238 2.617486\n0.585633 0.897920 9.547251\nNa Si O\n5 6 18\ndirect\n0.000000 0.500000 0.500000 Na\n0.904714 0.324368 0.007953 Na\n0.673684 0.055137 0.515277 Na\n0.095286 0.675632 0.992047 Na\n0.326316 0.944863 0.484723 Na\n0.188876 0.809194 0.259482 Si\n0.811124 0.190806 0.740518 Si\n0.647936 0.580140 0.271170 Si\n0.433070 0.387265 0.237897 Si\n0.352064 0.419860 0.728830 Si\n0.566930 0.612735 0.762103 Si\n0.622932 0.394622 0.270754 O\n0.377068 0.605378 0.729246 O\n0.086164 0.999816 0.118321 O\n0.008749 0.877748 0.403129 O\n0.913836 0.000184 0.881679 O\n0.991251 0.122252 0.596871 O\n0.413660 0.771571 0.273045 O\n0.221296 0.601670 0.245838 O\n0.586340 0.228429 0.726955 O\n0.778704 0.398330 0.754162 O\n0.826016 0.610369 0.128247 O\n0.410911 0.194341 0.342325 O\n0.508737 0.595910 0.956619 O\n0.256805 0.467331 0.584327 O\n0.491263 0.404090 0.043381 O\n0.743195 0.532669 0.415673 O\n0.589089 0.805659 0.657675 O\n0.173984 0.389631 0.871753 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.0084991675566126,
"density_atomic": 0.06138206916037099,
"volume": 472.4506748743288,
"volume_molar": 9.810911952586908,
"formula_full": "Na5 Si6 O18",
"formula_reduced": "Na5(SiO3)6",
"formula_anonymous": "A5B6C18",
"energy": -193.33914851,
"energy_per_atom": -6.66686719,
"energy_above_hull": null,
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"energy_uncorrected": -184.96914851,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0001427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.757000Z",
"spacegroup": 2
},
{
"id": "mp-19199",
"created_at": "2022-09-04T14:39:08.675052Z",
"structure_string": "Ba1 Sm2 Ni1 O5\n1.0\n3.684049 0.000000 -1.081358\n-0.755587 5.278815 -2.574188\n0.002534 0.007341 6.824855\nBa Sm Ni O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.797267 0.297268 0.594534 Sm\n0.202734 0.702733 0.405467 Sm\n0.499999 0.500000 0.000000 Ni\n0.000000 0.500000 0.000000 O\n0.353207 0.594316 0.706416 O\n0.646792 0.405686 0.293585 O\n0.646792 0.887900 0.293585 O\n0.353209 0.112101 0.706416 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Sm",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Sm",
"density": 7.210697705125577,
"density_atomic": 0.06776299389596271,
"volume": 132.81585541833942,
"volume_molar": 8.887064183211653,
"formula_full": "Ba1 Sm2 Ni1 O5",
"formula_reduced": "BaSm2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -69.38425893,
"energy_per_atom": -7.7093621033333335,
"energy_above_hull": null,
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"energy_uncorrected": -63.40825893,
"band_gap": 2.2387000000000006,
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"is_magnetic": true,
"total_magnetization": 1.9998223,
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"updated_at": "2021-11-28T01:34:35.138000Z",
"spacegroup": 71
},
{
"id": "mp-1106390",
"created_at": "2022-09-04T14:39:08.676025Z",
"structure_string": "C4 S4 N8\n1.0\n0.000000 0.000000 7.010137\n8.472294 0.000000 0.000000\n0.000000 4.915742 0.000000\nC S N\n4 4 8\ndirect\n0.025051 0.617755 0.000000 C\n0.974949 0.117755 0.000000 C\n0.483377 0.355798 0.500000 C\n0.516623 0.855798 0.500000 C\n0.625560 0.380670 0.000000 S\n0.374440 0.880670 0.000000 S\n0.879159 0.611650 0.500000 S\n0.120841 0.111650 0.500000 S\n0.037998 0.618131 0.248035 N\n0.037998 0.618131 0.751965 N\n0.962002 0.118131 0.751965 N\n0.962002 0.118131 0.248035 N\n0.469789 0.354032 0.252166 N\n0.469789 0.354032 0.747834 N\n0.530211 0.854032 0.747834 N\n0.530211 0.854032 0.252166 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"C",
"S",
"N"
],
"chemical_system": "C-N-S",
"density": 1.6400688790686873,
"density_atomic": 0.05480287948807927,
"volume": 291.9554620023264,
"volume_molar": 10.988730548930256,
"formula_full": "C4 S4 N8",
"formula_reduced": "CSN2",
"formula_anonymous": "ABC2",
"energy": -111.72393231,
"energy_per_atom": -6.982745769375,
"energy_above_hull": null,
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"band_gap": 0.7470999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.289000Z",
"spacegroup": 26
},
{
"id": "mp-1220060",
"created_at": "2022-09-04T14:39:08.676448Z",
"structure_string": "Pr3 Tm3 Mn23\n1.0\n-6.112481 0.000000 -6.112481\n6.112481 -6.112481 0.000000\n-6.116862 -6.116862 0.004380\nPr Tm Mn\n3 3 23\ndirect\n0.587022 0.293511 0.704925 Pr\n0.001564 0.708053 0.704925 Pr\n0.001564 0.293511 0.704925 Pr\n0.427015 0.713508 0.283340 Tm\n0.003153 0.289645 0.283340 Tm\n0.003153 0.713508 0.283340 Tm\n0.637540 0.318770 0.043689 Mn\n0.358161 0.321826 0.320013 Mn\n0.358161 0.036335 0.320013 Mn\n0.643652 0.321826 0.320013 Mn\n0.357318 0.678659 0.964023 Mn\n0.641635 0.680443 0.677923 Mn\n0.641635 0.961192 0.677923 Mn\n0.360885 0.680443 0.677923 Mn\n0.994774 0.997387 0.007840 Mn\n0.236561 0.118281 0.645158 Mn\n0.764193 0.117027 0.118780 Mn\n0.764193 0.647167 0.118780 Mn\n0.234053 0.117027 0.118780 Mn\n0.765196 0.882598 0.352205 Mn\n0.236540 0.880001 0.883459 Mn\n0.236540 0.356539 0.883459 Mn\n0.760002 0.880001 0.883459 Mn\n0.999896 0.999948 0.496293 Mn\n0.503759 0.503811 0.496293 Mn\n0.503759 0.999948 0.496293 Mn\n0.997832 0.498916 0.010962 Mn\n0.490122 0.991206 0.010962 Mn\n0.490122 0.498916 0.010962 Mn\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Pr",
"Tm",
"Mn"
],
"chemical_system": "Mn-Pr-Tm",
"density": 7.964499150231128,
"density_atomic": 0.06342329690527457,
"volume": 457.24523030256137,
"volume_molar": 9.495155650760834,
"formula_full": "Pr3 Tm3 Mn23",
"formula_reduced": "Pr3Tm3Mn23",
"formula_anonymous": "A3B3C23",
"energy": -233.89386603,
"energy_per_atom": -8.065305725172413,
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"energy_uncorrected": -233.89386603,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:45.159000Z",
"spacegroup": 160
},
{
"id": "mp-1100436",
"created_at": "2022-09-04T14:39:08.676981Z",
"structure_string": "Li1 In1 Si1\n1.0\n0.000000 3.052765 3.052765\n3.052765 0.000000 3.052765\n3.052765 3.052765 0.000000\nLi In Si\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Si\n",
"nsites": 3,
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"elements": [
"Li",
"In",
"Si"
],
"chemical_system": "In-Li-Si",
"density": 4.373003119401646,
"density_atomic": 0.05272433824008867,
"volume": 56.89971842489559,
"volume_molar": 11.421937118636224,
"formula_full": "Li1 In1 Si1",
"formula_reduced": "LiInSi",
"formula_anonymous": "ABC",
"energy": -9.58250671,
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"updated_at": "2021-11-28T01:34:40.127000Z",
"spacegroup": 216
},
{
"id": "mp-1073721",
"created_at": "2022-09-04T14:39:08.680094Z",
"structure_string": "Mg12 Si12\n1.0\n5.589758 0.000000 0.000000\n-1.060493 6.038413 0.000000\n-0.128832 -2.503766 13.489520\nMg Si\n12 12\ndirect\n0.295857 0.106344 0.028153 Mg\n0.156733 0.194856 0.327699 Mg\n0.999525 0.744914 0.667482 Mg\n0.315177 0.610777 0.004643 Mg\n0.136871 0.688841 0.354914 Mg\n0.482864 0.206569 0.679795 Mg\n0.831780 0.811572 0.169293 Mg\n0.694911 0.896555 0.472168 Mg\n0.997659 0.255407 0.832415 Mg\n0.852693 0.317665 0.143494 Mg\n0.678594 0.389852 0.496083 Mg\n0.516565 0.746901 0.818525 Mg\n0.769784 0.965622 0.988225 Si\n0.655900 0.115550 0.307379 Si\n0.503614 0.702193 0.623642 Si\n0.810239 0.555385 0.978811 Si\n0.645883 0.516013 0.314284 Si\n0.959967 0.208927 0.626792 Si\n0.346014 0.488151 0.185823 Si\n0.185856 0.452796 0.518912 Si\n0.493255 0.296456 0.877691 Si\n0.333569 0.887651 0.191904 Si\n0.223897 0.045057 0.506589 Si\n0.042884 0.795984 0.872953 Si\n",
"nsites": 24,
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"elements": [
"Mg",
"Si"
],
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"density": 2.2928232171362604,
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"volume": 455.3153753076489,
"volume_molar": 11.424888667895374,
"formula_full": "Mg12 Si12",
"formula_reduced": "MgSi",
"formula_anonymous": "AB",
"energy": -82.66374094999999,
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"updated_at": "2021-11-28T01:34:40.743000Z",
"spacegroup": 1
},
{
"id": "mp-685089",
"created_at": "2022-09-04T14:39:08.683745Z",
"structure_string": "K57 Se34\n1.0\n5.756367 0.395566 2.229421\n2.109433 9.309306 0.847441\n-4.193818 0.976834 57.981620\nK Se\n57 34\ndirect\n0.065590 0.706824 0.021100 K\n0.320074 0.328282 0.017412 K\n0.059604 0.705485 0.192332 K\n0.172390 0.835153 0.120653 K\n0.304518 0.331468 0.188320 K\n0.427594 0.827776 0.051272 K\n0.554946 0.133897 0.120544 K\n0.816210 0.131458 0.046010 K\n0.069267 0.693009 0.353114 K\n0.199719 0.812426 0.281824 K\n0.299306 0.312736 0.354989 K\n0.763250 0.528211 0.085536 K\n0.451573 0.817083 0.218953 K\n0.557945 0.157790 0.281648 K\n0.248286 0.505902 0.414570 K\n0.680530 0.688775 0.148561 K\n0.825333 0.137691 0.212639 K\n0.071918 0.697935 0.520772 K\n0.917304 0.306523 0.150259 K\n0.181987 0.873538 0.448761 K\n0.301879 0.317245 0.521270 K\n0.422127 0.868712 0.384484 K\n0.578387 0.131643 0.445958 K\n0.253246 0.503779 0.581691 K\n0.699423 0.680804 0.305174 K\n0.819965 0.125842 0.382140 K\n0.070885 0.697735 0.687859 K\n0.901572 0.319326 0.314944 K\n0.178988 0.873101 0.616570 K\n0.301292 0.317517 0.688315 K\n0.744360 0.498003 0.417045 K\n0.423971 0.869017 0.552916 K\n0.577437 0.130945 0.613423 K\n0.252573 0.503867 0.748598 K\n0.699606 0.682890 0.477717 K\n0.822514 0.126898 0.549723 K\n0.070495 0.698087 0.854815 K\n0.930169 0.302227 0.478151 K\n0.178210 0.873213 0.783423 K\n0.301495 0.317490 0.855228 K\n0.747319 0.495980 0.584682 K\n0.423146 0.868892 0.719859 K\n0.576698 0.130776 0.780296 K\n0.254017 0.505546 0.915657 K\n0.699289 0.682674 0.644922 K\n0.821950 0.126978 0.716657 K\n0.929742 0.302294 0.645388 K\n0.178525 0.877642 0.951307 K\n0.746642 0.496052 0.751592 K\n0.421838 0.869511 0.887155 K\n0.578766 0.126462 0.948311 K\n0.698627 0.683041 0.811792 K\n0.819175 0.127421 0.884099 K\n0.928876 0.302231 0.812309 K\n0.750175 0.496160 0.918209 K\n0.702093 0.689912 0.978215 K\n0.938584 0.298561 0.978332 K\n0.280535 0.999697 0.001888 Se\n0.711534 0.001564 0.001602 Se\n0.362787 0.485320 0.133315 Se\n0.703496 0.481638 0.033326 Se\n0.266083 0.996319 0.167268 Se\n0.148127 0.191481 0.416660 Se\n0.328861 0.486375 0.302604 Se\n0.694082 0.486956 0.198354 Se\n0.302284 0.998884 0.499535 Se\n0.301211 0.996547 0.330589 Se\n0.813982 0.858982 0.082951 Se\n0.149032 0.190499 0.584473 Se\n0.727060 0.000142 0.167600 Se\n0.332187 0.505897 0.467524 Se\n0.656888 0.498835 0.364710 Se\n0.827462 0.869202 0.248965 Se\n0.148520 0.190699 0.751370 Se\n0.700208 0.001259 0.499488 Se\n0.700141 0.997453 0.330740 Se\n0.332086 0.505551 0.634801 Se\n0.668571 0.494295 0.531635 Se\n0.301417 0.998469 0.666725 Se\n0.846939 0.811364 0.414458 Se\n0.152013 0.191729 0.918489 Se\n0.331241 0.505738 0.801679 Se\n0.667756 0.494473 0.698642 Se\n0.300138 0.998776 0.833801 Se\n0.850580 0.809340 0.582107 Se\n0.699099 0.001487 0.666694 Se\n0.339160 0.510663 0.968295 Se\n0.666733 0.495165 0.865576 Se\n0.849912 0.809285 0.749028 Se\n0.698242 0.001165 0.833737 Se\n0.849431 0.809919 0.916538 Se\n",
"nsites": 91,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 2.5948294013221873,
"density_atomic": 0.028942287420293738,
"volume": 3144.188248790338,
"volume_molar": 20.8074112199487,
"formula_full": "K57 Se34",
"formula_reduced": "K57Se34",
"formula_anonymous": "A34B57",
"energy": -289.33466777,
"energy_per_atom": -3.179501843626374,
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"updated_at": "2021-11-28T01:34:26.376000Z",
"spacegroup": 1
},
{
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