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{
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"results": [
{
"id": "mp-570040",
"created_at": "2022-09-04T14:42:13.350963Z",
"structure_string": "Cu4 H20 C20 N4 Cl4\n1.0\n7.711571 0.000000 0.000000\n0.000000 6.916666 0.000000\n0.000000 5.323448 12.857394\nCu H C N Cl\n4 20 20 4 4\ndirect\n0.363200 0.473830 0.089153 Cu\n0.863200 0.526170 0.410847 Cu\n0.636800 0.526170 0.910847 Cu\n0.136800 0.473830 0.589153 Cu\n0.302512 0.964137 0.956960 H\n0.278853 0.578929 0.731314 H\n0.133199 0.788508 0.646193 H\n0.721147 0.421071 0.268686 H\n0.542435 0.392475 0.423262 H\n0.221147 0.578929 0.231314 H\n0.197488 0.964137 0.456960 H\n0.697488 0.035863 0.043040 H\n0.957565 0.392475 0.923262 H\n0.459712 0.189864 0.607131 H\n0.366801 0.788508 0.146193 H\n0.778853 0.421071 0.768686 H\n0.866801 0.211492 0.353807 H\n0.042435 0.607525 0.076738 H\n0.457565 0.607525 0.576738 H\n0.540288 0.810136 0.392869 H\n0.802512 0.035863 0.543040 H\n0.040288 0.189864 0.107131 H\n0.633199 0.211492 0.853807 H\n0.959712 0.810136 0.892869 H\n0.077133 0.903619 0.885118 C\n0.900194 0.927512 0.210203 C\n0.236115 0.675562 0.652796 C\n0.310431 0.863124 0.466102 C\n0.099806 0.072488 0.789797 C\n0.162225 0.698344 0.066546 C\n0.837775 0.301656 0.933454 C\n0.422867 0.903619 0.385118 C\n0.337775 0.698344 0.566546 C\n0.263885 0.675562 0.152796 C\n0.599806 0.927512 0.710203 C\n0.662225 0.301656 0.433454 C\n0.922867 0.096381 0.114882 C\n0.810431 0.136876 0.033898 C\n0.689569 0.136876 0.533898 C\n0.736115 0.324438 0.847204 C\n0.400194 0.072488 0.289797 C\n0.189569 0.863124 0.966102 C\n0.577133 0.096381 0.614882 C\n0.763885 0.324438 0.347204 C\n0.386619 0.214361 0.210037 N\n0.613381 0.785639 0.789963 N\n0.886619 0.785639 0.289963 N\n0.113381 0.214361 0.710037 N\n0.660149 0.619079 0.052595 Cl\n0.839851 0.619079 0.552595 Cl\n0.160149 0.380921 0.447405 Cl\n0.339851 0.380921 0.947405 Cl\n",
"nsites": 52,
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"elements": [
"Cu",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Cu-H-N",
"density": 1.7249547520621047,
"density_atomic": 0.07582470426645173,
"volume": 685.7923219491823,
"volume_molar": 7.942188259433102,
"formula_full": "Cu4 H20 C20 N4 Cl4",
"formula_reduced": "CuH5C5NCl",
"formula_anonymous": "ABCD5E5",
"energy": -313.92397330999995,
"energy_per_atom": -6.036999486730768,
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"updated_at": "2021-11-28T01:35:39.878000Z",
"spacegroup": 14
},
{
"id": "mp-1239018",
"created_at": "2022-09-04T14:42:13.353867Z",
"structure_string": "Li1 Be2 Rh1\n1.0\n-7.729525 0.000001 -4.462643\n-5.059659 0.084440 -0.161700\n-4.302866 2.224972 -1.472503\nLi Be Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.253539 0.000000 0.000000 Be\n0.746461 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Be",
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],
"chemical_system": "Be-Li-Rh",
"density": 4.537318010496791,
"density_atomic": 0.08547488266455304,
"volume": 46.79737339562122,
"volume_molar": 7.0455092446677545,
"formula_full": "Li1 Be2 Rh1",
"formula_reduced": "LiBe2Rh",
"formula_anonymous": "ABC2",
"energy": -15.31936637,
"energy_per_atom": -3.8298415925,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:47.487000Z",
"spacegroup": 71
},
{
"id": "mp-1235466",
"created_at": "2022-09-04T14:42:13.359744Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n6.060894 -0.178794 -0.431955\n-3.182413 5.188868 0.168190\n-0.506314 -0.060344 7.344427\nBa Li Ti O\n3 1 3 8\ndirect\n0.982901 0.006957 0.980854 Ba\n0.242544 0.666731 0.714851 Ba\n0.708262 0.352960 0.327233 Ba\n0.601972 0.715928 0.510463 Li\n0.065281 0.099255 0.487306 Ti\n0.371431 0.687175 0.153701 Ti\n0.628323 0.351739 0.865355 Ti\n0.984738 0.487077 0.018515 O\n0.261343 0.416092 0.370260 O\n0.487492 0.998700 0.014751 O\n0.762119 0.873202 0.303181 O\n0.315459 0.130683 0.685990 O\n0.481401 0.485514 0.003116 O\n0.777790 0.607653 0.688805 O\n0.839356 0.120335 0.625652 O\n",
"nsites": 15,
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"elements": [
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"Li",
"Ti",
"O"
],
"chemical_system": "Ba-Li-O-Ti",
"density": 5.081324747646881,
"density_atomic": 0.06647280163254754,
"volume": 225.65620271156806,
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"formula_full": "Ba3 Li1 Ti3 O8",
"formula_reduced": "Ba3LiTi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -115.88622961,
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"updated_at": "2021-11-28T01:35:40.617000Z",
"spacegroup": 1
},
{
"id": "mp-974558",
"created_at": "2022-09-04T14:42:13.360169Z",
"structure_string": "Na1\n1.0\n0.000000 2.626732 2.626732\n2.626732 0.000000 2.626732\n2.626732 2.626732 0.000000\nNa\n1\ndirect\n0.000000 0.000000 0.000000 Na\n",
"nsites": 1,
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"elements": [
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],
"chemical_system": "Na",
"density": 1.053189255791349,
"density_atomic": 0.027588158324862336,
"volume": 36.24743588261939,
"volume_molar": 21.828716107420878,
"formula_full": "Na1",
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"formula_anonymous": "A",
"energy": -1.31163779,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.821000Z",
"spacegroup": 225
},
{
"id": "mp-859112",
"created_at": "2022-09-04T14:42:13.251590Z",
"structure_string": "Li8 Fe4 P12 O40\n1.0\n8.032069 0.000000 0.000000\n0.000000 9.740477 0.000000\n0.000000 1.353134 12.063887\nLi Fe P O\n8 4 12 40\ndirect\n0.539709 0.614193 0.148784 Li\n0.960291 0.114193 0.148784 Li\n0.887175 0.091356 0.447363 Li\n0.612825 0.591356 0.447363 Li\n0.387175 0.408644 0.552637 Li\n0.112825 0.908644 0.552637 Li\n0.039709 0.885807 0.851216 Li\n0.460291 0.385807 0.851216 Li\n0.143522 0.372088 0.169312 Fe\n0.356478 0.872088 0.169312 Fe\n0.643522 0.127912 0.830688 Fe\n0.856478 0.627912 0.830688 Fe\n0.431973 0.195985 0.062985 P\n0.068027 0.695985 0.062985 P\n0.576274 0.086928 0.272120 P\n0.923726 0.586928 0.272120 P\n0.216046 0.073770 0.332415 P\n0.283954 0.573770 0.332415 P\n0.716046 0.426230 0.667585 P\n0.783954 0.926230 0.667585 P\n0.076274 0.413072 0.727880 P\n0.423726 0.913072 0.727880 P\n0.931973 0.304015 0.937015 P\n0.568027 0.804015 0.937015 P\n0.335172 0.061292 0.083295 O\n0.005414 0.280751 0.053853 O\n0.341317 0.328614 0.082619 O\n0.164828 0.561292 0.083295 O\n0.494586 0.780751 0.053853 O\n0.158683 0.828614 0.082619 O\n0.583739 0.185483 0.154259 O\n0.916261 0.685483 0.154259 O\n0.121203 0.176292 0.248505 O\n0.940220 0.438903 0.245130 O\n0.279065 0.429694 0.293198 O\n0.378797 0.676292 0.248505 O\n0.559780 0.938903 0.245130 O\n0.220935 0.929694 0.293198 O\n0.409121 0.130901 0.334256 O\n0.726384 0.123849 0.334735 O\n0.090879 0.630901 0.334256 O\n0.773616 0.623849 0.334735 O\n0.141451 0.071539 0.447090 O\n0.358549 0.571539 0.447090 O\n0.641451 0.428461 0.552910 O\n0.858549 0.928461 0.552910 O\n0.226384 0.376151 0.665265 O\n0.909121 0.369099 0.665744 O\n0.273616 0.876151 0.665265 O\n0.590879 0.869099 0.665744 O\n0.779065 0.070306 0.706802 O\n0.440220 0.061097 0.754870 O\n0.621203 0.323708 0.751495 O\n0.720935 0.570306 0.706802 O\n0.059780 0.561097 0.754870 O\n0.878797 0.823708 0.751495 O\n0.083739 0.314517 0.845741 O\n0.416261 0.814517 0.845741 O\n0.841317 0.171386 0.917381 O\n0.505414 0.219249 0.946147 O\n0.835172 0.438708 0.916705 O\n0.658683 0.671386 0.917381 O\n0.994586 0.719249 0.946147 O\n0.664828 0.938708 0.916705 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.2705729435865436,
"density_atomic": 0.06780864366601244,
"volume": 943.8324753290791,
"volume_molar": 8.881081281704596,
"formula_full": "Li8 Fe4 P12 O40",
"formula_reduced": "Li2FeP3O10",
"formula_anonymous": "AB2C3D10",
"energy": -473.12069168,
"energy_per_atom": -7.3925108075,
"energy_above_hull": null,
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"energy_uncorrected": -436.61669168,
"band_gap": 2.7898,
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"updated_at": "2021-11-28T01:35:39.018000Z",
"spacegroup": 14
},
{
"id": "mp-570014",
"created_at": "2022-09-04T14:42:13.265074Z",
"structure_string": "Yb1 Sb1 Pt1\n1.0\n0.000000 3.315358 3.315358\n3.315358 0.000000 3.315358\n3.315358 3.315358 0.000000\nYb Sb Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
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"elements": [
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],
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"density": 11.16146143204116,
"density_atomic": 0.04116233140148979,
"volume": 72.88216915457372,
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"formula_full": "Yb1 Sb1 Pt1",
"formula_reduced": "YbSbPt",
"formula_anonymous": "ABC",
"energy": -14.78195949,
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"updated_at": "2021-11-28T01:35:40.985000Z",
"spacegroup": 216
},
{
"id": "mp-776084",
"created_at": "2022-09-04T14:42:13.268263Z",
"structure_string": "Ba6 Si6 O18\n1.0\n3.798311 6.560094 0.000000\n-3.798311 6.560094 0.000000\n0.000000 4.263057 10.657191\nBa Si O\n6 6 18\ndirect\n0.000000 0.500000 0.500000 Ba\n0.325624 0.850059 0.500957 Ba\n0.149941 0.674376 0.999043 Ba\n0.850059 0.325624 0.000957 Ba\n0.674376 0.149941 0.499043 Ba\n0.500000 0.000000 0.000000 Ba\n0.581754 0.655738 0.753554 Si\n0.820710 0.179290 0.750000 Si\n0.655738 0.581754 0.253554 Si\n0.344262 0.418246 0.746446 Si\n0.179290 0.820710 0.250000 Si\n0.418246 0.344262 0.246446 Si\n0.626188 0.803011 0.621782 O\n0.537432 0.712113 0.887227 O\n0.785525 0.417157 0.751680 O\n0.803011 0.626188 0.121782 O\n0.712113 0.537432 0.387227 O\n0.968227 0.120825 0.617645 O\n0.379363 0.620637 0.750000 O\n0.879175 0.031773 0.882355 O\n0.417157 0.785525 0.251680 O\n0.582843 0.214475 0.748320 O\n0.120825 0.968227 0.117645 O\n0.620637 0.379363 0.250000 O\n0.031773 0.879175 0.382355 O\n0.287887 0.462568 0.612773 O\n0.196989 0.373812 0.878218 O\n0.214475 0.582843 0.248320 O\n0.462568 0.287887 0.112773 O\n0.373812 0.196989 0.378218 O\n",
"nsites": 30,
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"density": 4.003531127191808,
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"volume": 531.0963646669924,
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"formula_full": "Ba6 Si6 O18",
"formula_reduced": "BaSiO3",
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"updated_at": "2021-11-28T01:35:41.403000Z",
"spacegroup": 15
},
{
"id": "mp-1943",
"created_at": "2022-09-04T14:42:13.276847Z",
"structure_string": "Ga4 Se4\n1.0\n1.908801 -3.306139 0.000000\n1.908801 3.306139 0.000000\n0.000000 0.000000 17.750455\nGa Se\n4 4\ndirect\n0.333333 0.666667 0.180413 Ga\n0.666667 0.333333 0.680413 Ga\n0.666667 0.333333 0.819587 Ga\n0.333333 0.666667 0.319587 Ga\n0.333333 0.666667 0.614298 Se\n0.666667 0.333333 0.114298 Se\n0.666667 0.333333 0.385702 Se\n0.333333 0.666667 0.885702 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.408076837120317,
"density_atomic": 0.0357082641636339,
"volume": 224.0377735344352,
"volume_molar": 16.864837597267144,
"formula_full": "Ga4 Se4",
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"energy": -32.71215383,
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"spacegroup": 194
},
{
"id": "mp-778795",
"created_at": "2022-09-04T14:42:13.291769Z",
"structure_string": "Ta8 Zn16 O36\n1.0\n5.260788 0.000000 0.000000\n0.000000 9.465929 0.000000\n0.000000 8.895722 13.311735\nTa Zn O\n8 16 36\ndirect\n0.006342 0.999341 0.339902 Ta\n0.989564 0.494856 0.838913 Ta\n0.506342 0.000659 0.160098 Ta\n0.489564 0.505144 0.661087 Ta\n0.510436 0.494856 0.338913 Ta\n0.493658 0.999341 0.839902 Ta\n0.010436 0.505144 0.161087 Ta\n0.993658 0.000659 0.660098 Ta\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.489287 0.754876 0.737300 Zn\n0.000134 0.245021 0.093739 Zn\n0.001160 0.738100 0.573819 Zn\n0.501160 0.261900 0.926181 Zn\n0.500134 0.754979 0.406261 Zn\n0.989287 0.245124 0.762700 Zn\n0.000000 0.000000 0.000000 Zn\n0.010713 0.754876 0.237300 Zn\n0.000000 0.500000 0.500000 Zn\n0.499866 0.245021 0.593739 Zn\n0.498840 0.738100 0.073819 Zn\n0.998840 0.261900 0.426181 Zn\n0.999866 0.754979 0.906261 Zn\n0.510713 0.245124 0.262700 Zn\n0.886513 0.252381 0.223434 O\n0.162187 0.088161 0.409880 O\n0.679748 0.571901 0.866590 O\n0.165420 0.422517 0.963083 O\n0.680927 0.945761 0.407225 O\n0.375149 0.736954 0.614312 O\n0.628715 0.232686 0.061569 O\n0.329872 0.060001 0.253159 O\n0.828157 0.554495 0.706543 O\n0.328157 0.445505 0.793457 O\n0.829872 0.939999 0.246841 O\n0.128715 0.767314 0.438431 O\n0.875149 0.263046 0.885688 O\n0.180927 0.054239 0.092775 O\n0.665420 0.577483 0.536917 O\n0.179748 0.428099 0.633410 O\n0.662187 0.911839 0.090120 O\n0.386513 0.747619 0.276566 O\n0.613487 0.252381 0.723434 O\n0.337813 0.088161 0.909880 O\n0.820252 0.571901 0.366590 O\n0.334580 0.422517 0.463083 O\n0.819073 0.945761 0.907225 O\n0.124851 0.736954 0.114312 O\n0.871285 0.232686 0.561569 O\n0.170128 0.060001 0.753159 O\n0.671843 0.554495 0.206543 O\n0.171843 0.445505 0.293457 O\n0.670128 0.939999 0.746841 O\n0.371285 0.767314 0.938431 O\n0.624851 0.263046 0.385688 O\n0.319073 0.054239 0.592775 O\n0.834580 0.577483 0.036917 O\n0.320252 0.428099 0.133410 O\n0.837813 0.911839 0.590120 O\n0.113487 0.747619 0.776566 O\n",
"nsites": 60,
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"elements": [
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"O"
],
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"density": 7.690484154154898,
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"volume": 662.9010501174878,
"volume_molar": 6.653472389598877,
"formula_full": "Ta8 Zn16 O36",
"formula_reduced": "Ta2Zn4O9",
"formula_anonymous": "A2B4C9",
"energy": -438.3858221800001,
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}