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{
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"results": [
{
"id": "mp-1120725",
"created_at": "2022-09-04T14:46:00.244099Z",
"structure_string": "Cs2 Pb2 Br6\n1.0\n5.958140 -5.972599 0.000000\n5.958140 5.972599 0.000000\n0.000000 0.000000 6.028344\nCs Pb Br\n2 2 6\ndirect\n0.501097 0.498903 0.500000 Cs\n0.000223 0.999777 0.500000 Cs\n0.995876 0.504686 0.000000 Pb\n0.495314 0.004124 0.000000 Pb\n0.201150 0.212702 0.000000 Br\n0.473288 0.026384 0.500000 Br\n0.973616 0.526712 0.500000 Br\n0.292620 0.707380 0.000000 Br\n0.707518 0.292482 0.000000 Br\n0.787298 0.798850 0.000000 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Cs-Pb",
"density": 4.488159605994858,
"density_atomic": 0.0233076193389994,
"volume": 429.0442474863802,
"volume_molar": 25.83764850631258,
"formula_full": "Cs2 Pb2 Br6",
"formula_reduced": "CsPbBr3",
"formula_anonymous": "ABC3",
"energy": -35.33006652,
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"spacegroup": 38
},
{
"id": "mp-1220561",
"created_at": "2022-09-04T14:45:57.841306Z",
"structure_string": "Sb2 H12 C2 N6 Cl12\n1.0\n6.246132 4.338338 -2.108340\n6.147086 -4.165766 -2.073488\n0.490422 0.057237 -14.361746\nSb H C N Cl\n2 12 2 6 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.421508 0.142216 0.144720 H\n0.142277 0.420760 0.143984 H\n0.578492 0.857784 0.855280 H\n0.857723 0.579240 0.856016 H\n0.261833 0.058211 0.406558 H\n0.057776 0.262309 0.406215 H\n0.738167 0.941789 0.593442 H\n0.942224 0.737691 0.593785 H\n0.469497 0.989389 0.256799 H\n0.991150 0.471748 0.255743 H\n0.530503 0.010611 0.743201 H\n0.008850 0.528252 0.744257 H\n0.224039 0.224555 0.268629 C\n0.775961 0.775445 0.731371 C\n0.180596 0.180943 0.367933 N\n0.819404 0.819057 0.632067 N\n0.110297 0.382363 0.219094 N\n0.382173 0.109517 0.219677 N\n0.889703 0.617637 0.780906 N\n0.617827 0.890483 0.780323 N\n0.797825 0.811539 0.035778 Cl\n0.202175 0.188461 0.964222 Cl\n0.654333 0.248098 0.404748 Cl\n0.254532 0.654010 0.404707 Cl\n0.345667 0.751902 0.595252 Cl\n0.745468 0.345990 0.595293 Cl\n0.683673 0.688892 0.381433 Cl\n0.316327 0.311108 0.618567 Cl\n0.723588 0.288279 0.018460 Cl\n0.276412 0.711721 0.981540 Cl\n0.997349 0.934629 0.174360 Cl\n0.002651 0.065371 0.825640 Cl\n",
"nsites": 34,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 1.7518713879076278,
"density_atomic": 0.0454561769707058,
"volume": 747.9731527337038,
"volume_molar": 13.248234148421599,
"formula_full": "Sb2 H12 C2 N6 Cl12",
"formula_reduced": "SbH6C(NCl2)3",
"formula_anonymous": "ABC3D6E6",
"energy": -167.29387146,
"energy_per_atom": -4.920407984117647,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -157.75987146,
"band_gap": 1.737,
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"updated_at": "2021-11-28T01:37:10.705000Z",
"spacegroup": 2
},
{
"id": "mp-10495",
"created_at": "2022-09-04T14:45:59.547499Z",
"structure_string": "Nd4 Cu4 S8\n1.0\n7.203570 0.000000 0.000000\n0.000000 6.511510 0.000000\n0.000000 0.904438 6.829500\nNd Cu S\n4 4 8\ndirect\n0.949877 0.809099 0.799793 Nd\n0.449877 0.190901 0.700207 Nd\n0.050123 0.190901 0.200207 Nd\n0.550123 0.809099 0.299793 Nd\n0.663852 0.425664 0.048858 Cu\n0.336148 0.574336 0.951142 Cu\n0.163852 0.574336 0.451142 Cu\n0.836148 0.425664 0.548858 Cu\n0.726040 0.084795 0.001271 S\n0.226040 0.915205 0.498729 S\n0.273960 0.915205 0.998729 S\n0.773960 0.084795 0.501271 S\n0.114253 0.410230 0.777639 S\n0.385747 0.410230 0.277639 S\n0.885747 0.589770 0.222361 S\n0.614253 0.589770 0.722361 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"S"
],
"chemical_system": "Cu-Nd-S",
"density": 5.638046379234985,
"density_atomic": 0.04994609980787574,
"volume": 320.3453335004357,
"volume_molar": 12.057279313429795,
"formula_full": "Nd4 Cu4 S8",
"formula_reduced": "NdCuS2",
"formula_anonymous": "ABC2",
"energy": -94.61528815,
"energy_per_atom": -5.913455509375,
"energy_above_hull": null,
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"energy_uncorrected": -90.59128815,
"band_gap": 1.0776000000000003,
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"total_magnetization": 0.0007788,
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"updated_at": "2021-11-28T01:37:17.889000Z",
"spacegroup": 14
},
{
"id": "mp-1218206",
"created_at": "2022-09-04T14:45:59.343208Z",
"structure_string": "Sr4 Mn4 O12\n1.0\n2.762758 -4.785238 0.000000\n2.762758 4.785238 0.000000\n0.000000 0.000000 9.292450\nSr Mn O\n4 4 12\ndirect\n0.333333 0.666667 0.247607 Sr\n0.666667 0.333333 0.747607 Sr\n0.000000 0.000000 0.489510 Sr\n0.000000 0.000000 0.989510 Sr\n0.333333 0.666667 0.887120 Mn\n0.666667 0.333333 0.112978 Mn\n0.666667 0.333333 0.387120 Mn\n0.333333 0.666667 0.612978 Mn\n0.499719 0.500281 0.499841 O\n0.499719 0.999437 0.499841 O\n0.000563 0.500281 0.499841 O\n0.500281 0.499719 0.999841 O\n0.500281 0.000563 0.999841 O\n0.999437 0.499719 0.999841 O\n0.181021 0.362042 0.750425 O\n0.637958 0.818979 0.750425 O\n0.181021 0.818979 0.750425 O\n0.818979 0.637958 0.250425 O\n0.362042 0.181021 0.250425 O\n0.818979 0.181021 0.250425 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 5.151404564109284,
"density_atomic": 0.08139980772473046,
"volume": 245.70082607116166,
"volume_molar": 7.398224797244066,
"formula_full": "Sr4 Mn4 O12",
"formula_reduced": "SrMnO3",
"formula_anonymous": "ABC3",
"energy": -152.52661505999998,
"energy_per_atom": -7.6263307529999995,
"energy_above_hull": null,
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"energy_uncorrected": -137.61061506,
"band_gap": 0.9515000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.244000Z",
"spacegroup": 186
},
{
"id": "mp-1223376",
"created_at": "2022-09-04T14:45:59.416307Z",
"structure_string": "K1 Na4 Cl5\n1.0\n-2.083435 2.083435 14.513189\n2.083435 -2.083435 14.513189\n2.083435 2.083435 -14.513189\nK Na Cl\n1 4 5\ndirect\n0.000000 0.000000 0.000000 K\n0.396897 0.396897 0.000000 Na\n0.798298 0.798298 0.000000 Na\n0.201702 0.201702 0.000000 Na\n0.603103 0.603103 0.000000 Na\n0.105419 0.105419 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.894581 0.894581 0.000000 Cl\n0.299327 0.299327 0.000000 Cl\n0.700673 0.700673 0.000000 Cl\n",
"nsites": 10,
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"elements": [
"K",
"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 2.031755244675371,
"density_atomic": 0.0396841649698671,
"volume": 251.98967919806756,
"volume_molar": 15.175173181980067,
"formula_full": "K1 Na4 Cl5",
"formula_reduced": "KNa4Cl5",
"formula_anonymous": "AB4C5",
"energy": -36.76107222,
"energy_per_atom": -3.676107222,
"energy_above_hull": null,
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"energy_uncorrected": -33.69107222,
"band_gap": 4.5875,
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"total_magnetization": 0.0023185,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.718000Z",
"spacegroup": 139
},
{
"id": "mp-777835",
"created_at": "2022-09-04T14:46:09.799125Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.715324 0.000000 0.000000\n0.000000 8.712081 0.000000\n0.000000 0.213867 12.357369\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.902629 0.173532 0.447354 Li\n0.295737 0.167495 0.508442 Li\n0.227119 0.038800 0.928715 Li\n0.727119 0.961200 0.071285 Li\n0.795737 0.832505 0.491558 Li\n0.402629 0.826468 0.552646 Li\n0.596253 0.670227 0.947929 Li\n0.203638 0.664033 0.009032 Li\n0.273738 0.539054 0.428651 Li\n0.773738 0.460946 0.571349 Li\n0.703638 0.335967 0.990968 Li\n0.096253 0.329773 0.052071 Li\n0.033861 0.504573 0.856107 Mn\n0.533861 0.495427 0.143893 Mn\n0.468805 0.003087 0.359743 V\n0.542299 0.003252 0.861352 V\n0.968805 0.996913 0.640257 V\n0.042299 0.996748 0.138648 V\n0.958208 0.503868 0.361274 V\n0.458208 0.496132 0.638726 V\n0.752210 0.210915 0.243580 P\n0.611741 0.144428 0.603639 P\n0.902115 0.145488 0.898456 P\n0.111741 0.855572 0.396361 P\n0.402115 0.854512 0.101544 P\n0.252210 0.789085 0.756420 P\n0.748610 0.709963 0.744139 P\n0.598493 0.644988 0.401066 P\n0.888192 0.644370 0.105996 P\n0.098493 0.355012 0.598934 P\n0.388192 0.355630 0.894004 P\n0.248610 0.290037 0.255861 P\n0.134823 0.200366 0.184416 O\n0.327023 0.186912 0.343258 O\n0.404832 0.180190 0.914608 O\n0.105629 0.175919 0.596370 O\n0.641965 0.134396 0.325461 O\n0.585696 0.101314 0.722441 O\n0.778798 0.099993 0.569244 O\n0.024453 0.099383 0.986879 O\n0.739936 0.091900 0.936342 O\n0.833903 0.083484 0.179995 O\n0.949567 0.079621 0.791037 O\n0.491806 0.056734 0.533101 O\n0.991806 0.943266 0.466899 O\n0.449567 0.920379 0.208963 O\n0.333903 0.916516 0.820005 O\n0.239936 0.908100 0.063658 O\n0.278798 0.900007 0.430756 O\n0.524453 0.900617 0.013121 O\n0.085696 0.898686 0.277559 O\n0.141965 0.865604 0.674539 O\n0.605629 0.824081 0.403630 O\n0.904832 0.819810 0.085392 O\n0.827023 0.813088 0.656742 O\n0.634823 0.799634 0.815584 O\n0.364823 0.699607 0.685090 O\n0.172877 0.687020 0.844871 O\n0.095092 0.681036 0.416430 O\n0.394031 0.675123 0.098456 O\n0.858682 0.636870 0.828439 O\n0.909630 0.604891 0.225925 O\n0.475860 0.601303 0.489767 O\n0.720587 0.599678 0.070142 O\n0.761343 0.593147 0.438694 O\n0.666186 0.582571 0.680601 O\n0.549442 0.579562 0.295146 O\n0.009368 0.556137 0.039732 O\n0.509368 0.443863 0.960268 O\n0.049442 0.420438 0.704854 O\n0.166186 0.417429 0.319399 O\n0.261343 0.406853 0.561306 O\n0.975860 0.398697 0.510233 O\n0.220587 0.400322 0.929858 O\n0.409630 0.395109 0.774075 O\n0.358682 0.363130 0.171561 O\n0.894031 0.324877 0.901544 O\n0.595092 0.318964 0.583570 O\n0.672877 0.312980 0.155129 O\n0.864823 0.300393 0.314910 O\n",
"nsites": 80,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8997265487226125,
"density_atomic": 0.08526259180324926,
"volume": 938.2778344881523,
"volume_molar": 7.063051489094544,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -613.03004289,
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"updated_at": "2021-11-28T01:37:17.135000Z",
"spacegroup": 4
},
{
"id": "mp-1198157",
"created_at": "2022-09-04T14:45:59.506931Z",
"structure_string": "Zn8 B8 P8 H16 O48\n1.0\n0.000000 -9.052336 0.000000\n-9.262811 0.000000 0.000000\n0.000000 0.000000 -10.737388\nZn B P H O\n8 8 8 16 48\ndirect\n0.139070 0.500000 0.250000 Zn\n0.360930 0.000000 0.750000 Zn\n0.860930 0.500000 0.750000 Zn\n0.639070 0.000000 0.250000 Zn\n0.127738 0.000000 0.250000 Zn\n0.372262 0.500000 0.750000 Zn\n0.872262 0.000000 0.750000 Zn\n0.627738 0.500000 0.250000 Zn\n0.526321 0.757720 0.421713 B\n0.973679 0.742280 0.921713 B\n0.973679 0.257720 0.578287 B\n0.526321 0.242280 0.078287 B\n0.473679 0.242280 0.578287 B\n0.026321 0.257720 0.078287 B\n0.026321 0.742280 0.421713 B\n0.473679 0.757720 0.921713 B\n0.227727 0.763261 0.073953 P\n0.272273 0.736739 0.573953 P\n0.272273 0.263261 0.926047 P\n0.227727 0.236739 0.426047 P\n0.772273 0.236739 0.926047 P\n0.727727 0.263261 0.426047 P\n0.727727 0.736739 0.073953 P\n0.772273 0.763261 0.573953 P\n0.415086 0.957727 0.387196 H\n0.084914 0.542273 0.887196 H\n0.084914 0.457727 0.612804 H\n0.415086 0.042273 0.112804 H\n0.584914 0.042273 0.612804 H\n0.915086 0.457727 0.112804 H\n0.915086 0.542273 0.387196 H\n0.584914 0.957727 0.887196 H\n0.407877 0.663588 0.274563 H\n0.092123 0.836412 0.774563 H\n0.092123 0.163588 0.725437 H\n0.407877 0.336412 0.225437 H\n0.592123 0.336412 0.725437 H\n0.907877 0.163588 0.225437 H\n0.907877 0.836412 0.274563 H\n0.592123 0.663588 0.774563 H\n0.263238 0.647075 0.171692 O\n0.236762 0.852925 0.671692 O\n0.236762 0.147075 0.828308 O\n0.263238 0.352925 0.328308 O\n0.736762 0.352925 0.828308 O\n0.763238 0.147075 0.328308 O\n0.763238 0.852925 0.171692 O\n0.736762 0.647075 0.671692 O\n0.505233 0.902126 0.366536 O\n0.994767 0.597874 0.866536 O\n0.994767 0.402126 0.633464 O\n0.505233 0.097874 0.133464 O\n0.494767 0.097874 0.633464 O\n0.005233 0.402126 0.133464 O\n0.005233 0.597874 0.366536 O\n0.494767 0.902126 0.866536 O\n0.260297 0.914881 0.124657 O\n0.239703 0.585119 0.624657 O\n0.239703 0.414881 0.875343 O\n0.260297 0.085119 0.375343 O\n0.739703 0.085119 0.875343 O\n0.760297 0.414881 0.375343 O\n0.760297 0.585119 0.124657 O\n0.739703 0.914881 0.624657 O\n0.493238 0.643567 0.330234 O\n0.006762 0.856433 0.830234 O\n0.006762 0.143567 0.669766 O\n0.493238 0.356433 0.169766 O\n0.506762 0.356433 0.669766 O\n0.993238 0.143567 0.169766 O\n0.993238 0.856433 0.330234 O\n0.506762 0.643567 0.830234 O\n0.184162 0.762916 0.451202 O\n0.315838 0.737084 0.951202 O\n0.315838 0.262916 0.548798 O\n0.184162 0.237084 0.048798 O\n0.815838 0.237084 0.548798 O\n0.684162 0.262916 0.048798 O\n0.684162 0.737084 0.451202 O\n0.815838 0.762916 0.951202 O\n0.061333 0.750179 0.038202 O\n0.438667 0.749821 0.538202 O\n0.438667 0.250179 0.961798 O\n0.061333 0.249821 0.461798 O\n0.938667 0.249821 0.961798 O\n0.561333 0.250179 0.461798 O\n0.561333 0.749821 0.038202 O\n0.938667 0.750179 0.538202 O\n",
"nsites": 88,
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"elements": [
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"density": 3.02779950216628,
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"volume": 900.3308156951983,
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"formula_full": "Zn8 B8 P8 H16 O48",
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"spacegroup": 60
},
{
"id": "mp-1522037",
"created_at": "2022-09-04T14:45:59.545249Z",
"structure_string": "Ba1 Pr1 Dy1 Ti1 O6\n1.0\n0.000000 -4.170971 -4.170971\n4.170971 -0.000000 -4.170971\n4.170971 -4.170971 0.000000\nBa Pr Dy Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Ti\n0.735582 0.264418 0.264418 O\n0.264418 0.735582 0.735582 O\n0.735582 0.264418 0.735582 O\n0.264418 0.735582 0.264418 O\n0.735582 0.735582 0.264418 O\n0.264418 0.264418 0.735582 O\n",
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