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{
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"results": [
{
"id": "mp-1191973",
"created_at": "2022-09-04T14:42:53.231682Z",
"structure_string": "Ba8 Fe4 Se12\n1.0\n4.454208 0.000000 0.000000\n0.000000 12.686451 0.000000\n0.000000 0.000000 12.974471\nBa Fe Se\n8 4 12\ndirect\n0.250000 0.324177 0.981023 Ba\n0.250000 0.824177 0.518977 Ba\n0.750000 0.675823 0.018977 Ba\n0.750000 0.175823 0.481023 Ba\n0.250000 0.988362 0.175071 Ba\n0.250000 0.488362 0.324929 Ba\n0.750000 0.011638 0.824929 Ba\n0.750000 0.511638 0.675071 Ba\n0.250000 0.245319 0.698756 Fe\n0.250000 0.745319 0.801244 Fe\n0.750000 0.754681 0.301244 Fe\n0.750000 0.254681 0.198756 Fe\n0.250000 0.366326 0.553914 Se\n0.250000 0.866326 0.946086 Se\n0.750000 0.633674 0.446086 Se\n0.750000 0.133674 0.053914 Se\n0.250000 0.062358 0.640592 Se\n0.250000 0.562358 0.859408 Se\n0.750000 0.937642 0.359408 Se\n0.750000 0.437642 0.140592 Se\n0.250000 0.724510 0.211444 Se\n0.250000 0.224510 0.288556 Se\n0.750000 0.275490 0.788556 Se\n0.750000 0.775490 0.711444 Se\n",
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"volume": 733.1625948966864,
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"formula_full": "Ba8 Fe4 Se12",
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"spacegroup": 62
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{
"id": "mp-1215376",
"created_at": "2022-09-04T14:42:53.333260Z",
"structure_string": "Zr2 Al2 Ni2\n1.0\n-3.045229 0.974118 -4.267714\n3.045229 -4.267714 0.974118\n-3.045229 -4.267714 0.974118\nZr Al Ni\n2 2 2\ndirect\n0.750000 0.375000 0.875000 Zr\n0.250000 0.375000 0.375000 Zr\n0.500000 0.767347 0.732653 Al\n0.000000 0.982653 0.017347 Al\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
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"elements": [
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"Al",
"Ni"
],
"chemical_system": "Al-Ni-Zr",
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"density_atomic": 0.05706211615091962,
"volume": 105.14857149936427,
"volume_molar": 10.553658304701598,
"formula_full": "Zr2 Al2 Ni2",
"formula_reduced": "ZrAlNi",
"formula_anonymous": "ABC",
"energy": -37.55335256,
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"energy_uncorrected": -37.55335256,
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"updated_at": "2021-11-28T01:35:58.566000Z",
"spacegroup": 74
},
{
"id": "mp-1214618",
"created_at": "2022-09-04T14:42:53.351502Z",
"structure_string": "Ba6 Cd2 Ir4 O18\n1.0\n5.149232 2.993456 0.000000\n-5.149232 2.993456 0.000000\n0.000000 0.509622 14.775892\nBa Cd Ir O\n6 2 4 18\ndirect\n0.328620 0.659352 0.586060 Ba\n0.671380 0.340648 0.413940 Ba\n0.340648 0.671380 0.913940 Ba\n0.659352 0.328620 0.086060 Ba\n0.997584 0.002416 0.750000 Ba\n0.002416 0.997584 0.250000 Ba\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.651759 0.317275 0.663800 Ir\n0.348241 0.682725 0.336200 Ir\n0.682725 0.348241 0.836200 Ir\n0.317275 0.651759 0.163800 Ir\n0.395864 0.207858 0.925478 O\n0.604136 0.792142 0.074522 O\n0.792142 0.604136 0.574522 O\n0.207858 0.395864 0.425478 O\n0.512070 0.487930 0.750000 O\n0.487930 0.512070 0.250000 O\n0.787169 0.135881 0.591192 O\n0.212831 0.864119 0.408808 O\n0.864119 0.212831 0.908808 O\n0.135881 0.787169 0.091192 O\n0.324734 0.145296 0.599892 O\n0.675266 0.854704 0.400108 O\n0.854704 0.675266 0.900108 O\n0.145296 0.324734 0.099892 O\n0.512013 0.026645 0.760953 O\n0.487987 0.973355 0.239047 O\n0.973355 0.487987 0.739047 O\n0.026645 0.512013 0.260953 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"Ir",
"O"
],
"chemical_system": "Ba-Cd-Ir-O",
"density": 7.675990434540366,
"density_atomic": 0.0658600737179587,
"volume": 455.51118160712923,
"volume_molar": 9.143841511306851,
"formula_full": "Ba6 Cd2 Ir4 O18",
"formula_reduced": "Ba3CdIr2O9",
"formula_anonymous": "AB2C3D9",
"energy": -199.8659517,
"energy_per_atom": -6.66219839,
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"energy_uncorrected": -187.4999517,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.514000Z",
"spacegroup": 15
},
{
"id": "mp-1044976",
"created_at": "2022-09-04T14:42:53.585068Z",
"structure_string": "Ba1 Al1 Cu1 W1 O5\n1.0\n3.819000 0.000000 0.000000\n0.000000 3.962593 0.000000\n0.000000 0.000000 9.721597\nBa Al Cu W O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.915362 Ba\n0.000000 0.000000 0.308319 Al\n0.500000 0.500000 0.391658 Cu\n0.500000 0.500000 0.682402 W\n0.000000 0.500000 0.677308 O\n0.500000 0.000000 0.700554 O\n0.000000 0.500000 0.351733 O\n0.500000 0.000000 0.265613 O\n0.500000 0.500000 0.894970 O\n",
"nsites": 9,
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"elements": [
"Ba",
"Al",
"Cu",
"W",
"O"
],
"chemical_system": "Al-Ba-Cu-O-W",
"density": 5.549771367064489,
"density_atomic": 0.061175252310609454,
"volume": 147.11831435207918,
"volume_molar": 9.84407997113499,
"formula_full": "Ba1 Al1 Cu1 W1 O5",
"formula_reduced": "BaAlCuWO5",
"formula_anonymous": "ABCDE5",
"energy": -64.97571124,
"energy_per_atom": -7.219523471111111,
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"energy_uncorrected": -57.102711240000005,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.810000Z",
"spacegroup": 25
},
{
"id": "mp-1035851",
"created_at": "2022-09-04T14:42:52.982883Z",
"structure_string": "Y1 Mg14 C1 O16\n1.0\n8.678265 0.000000 0.000000\n0.000000 8.678265 0.000000\n0.000000 0.000000 4.318583\nY Mg C O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.265431 0.000000 0.500000 Mg\n0.734569 0.000000 0.500000 Mg\n0.257636 0.500000 0.500000 Mg\n0.742364 0.500000 0.500000 Mg\n0.000000 0.265431 0.500000 Mg\n0.500000 0.257636 0.500000 Mg\n0.000000 0.734569 0.500000 Mg\n0.500000 0.742364 0.500000 Mg\n0.263130 0.263130 0.000000 Mg\n0.736870 0.263130 0.000000 Mg\n0.263130 0.736870 0.000000 Mg\n0.736870 0.736870 0.000000 Mg\n0.500000 0.500000 0.000000 C\n0.000000 0.257502 0.000000 O\n0.500000 0.233696 0.000000 O\n0.000000 0.742498 0.000000 O\n0.500000 0.766304 0.000000 O\n0.249774 0.249774 0.500000 O\n0.750226 0.249774 0.500000 O\n0.249774 0.750226 0.500000 O\n0.750226 0.750226 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257502 0.000000 0.000000 O\n0.742498 0.000000 0.000000 O\n0.233696 0.500000 0.000000 O\n0.766304 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
"Y",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-O-Y",
"density": 3.5594674958649173,
"density_atomic": 0.09838817211911986,
"volume": 325.2423468265797,
"volume_molar": 6.120797480320007,
"formula_full": "Y1 Mg14 C1 O16",
"formula_reduced": "YMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -204.20742613,
"energy_per_atom": -6.3814820665625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:57.533000Z",
"spacegroup": 123
},
{
"id": "mp-1210602",
"created_at": "2022-09-04T14:42:52.988405Z",
"structure_string": "Na10 Sr4 B20 C4 O52\n1.0\n3.315579 5.760028 0.000000\n-3.315579 5.760028 0.000000\n0.000000 2.137336 27.207696\nNa Sr B C O\n10 4 20 4 52\ndirect\n0.702245 0.297755 0.750000 Na\n0.297755 0.702245 0.250000 Na\n0.722399 0.738037 0.930534 Na\n0.277601 0.261963 0.069466 Na\n0.261963 0.277601 0.569466 Na\n0.738037 0.722399 0.430534 Na\n0.272119 0.780526 0.550485 Na\n0.727881 0.219474 0.449515 Na\n0.219474 0.727881 0.949515 Na\n0.780526 0.272119 0.050485 Na\n0.305284 0.159556 0.835290 Sr\n0.694716 0.840444 0.164710 Sr\n0.840444 0.694716 0.664710 Sr\n0.159556 0.305284 0.335290 Sr\n0.877536 0.058734 0.846939 B\n0.122464 0.941266 0.153061 B\n0.941266 0.122464 0.653061 B\n0.058734 0.877536 0.346939 B\n0.506862 0.349249 0.651050 B\n0.493138 0.650751 0.348950 B\n0.650751 0.493138 0.848950 B\n0.349249 0.506862 0.151050 B\n0.331993 0.780784 0.672901 B\n0.668007 0.219216 0.327099 B\n0.219216 0.668007 0.827099 B\n0.780784 0.331993 0.172901 B\n0.680928 0.257580 0.926010 B\n0.319072 0.742420 0.073990 B\n0.742420 0.319072 0.573990 B\n0.257580 0.680928 0.426010 B\n0.246084 0.182330 0.693729 B\n0.753916 0.817670 0.306271 B\n0.817670 0.753916 0.806271 B\n0.182330 0.246084 0.193729 B\n0.762232 0.802492 0.550957 C\n0.237768 0.197508 0.449043 C\n0.197508 0.237768 0.949043 C\n0.802492 0.762232 0.050957 C\n0.115694 0.865749 0.654550 O\n0.884306 0.134251 0.345450 O\n0.134251 0.884306 0.845450 O\n0.865749 0.115694 0.154550 O\n0.647234 0.243469 0.975540 O\n0.352766 0.756531 0.024460 O\n0.756531 0.352766 0.524460 O\n0.243469 0.647234 0.475540 O\n0.686356 0.966286 0.068528 O\n0.313644 0.033714 0.931472 O\n0.033714 0.313644 0.431472 O\n0.966286 0.686356 0.568528 O\n0.580103 0.851753 0.578668 O\n0.419897 0.148247 0.421332 O\n0.148247 0.419897 0.921332 O\n0.851753 0.580103 0.078668 O\n0.495229 0.550128 0.676556 O\n0.504771 0.449872 0.323444 O\n0.449872 0.504771 0.823444 O\n0.550128 0.495229 0.176556 O\n0.660381 0.707719 0.839402 O\n0.339619 0.292281 0.160598 O\n0.292281 0.339619 0.660598 O\n0.707719 0.660381 0.339402 O\n0.405452 0.930808 0.686259 O\n0.594548 0.069192 0.313741 O\n0.069192 0.594548 0.813741 O\n0.930808 0.405452 0.186259 O\n0.290537 0.204061 0.743679 O\n0.709463 0.795939 0.256321 O\n0.795939 0.709463 0.756321 O\n0.204061 0.290537 0.243679 O\n0.523206 0.393396 0.596255 O\n0.476794 0.606604 0.403745 O\n0.606604 0.476794 0.903745 O\n0.393396 0.523206 0.096255 O\n0.754933 0.998053 0.813210 O\n0.245067 0.001947 0.186790 O\n0.001947 0.245067 0.686790 O\n0.998053 0.754933 0.313210 O\n0.784563 0.056031 0.899008 O\n0.215437 0.943969 0.100992 O\n0.943969 0.215437 0.600992 O\n0.056031 0.784563 0.399008 O\n0.740165 0.875516 0.505589 O\n0.259835 0.124484 0.494411 O\n0.124484 0.259835 0.994411 O\n0.875516 0.740165 0.005589 O\n0.717069 0.139753 0.666800 O\n0.282931 0.860247 0.333200 O\n0.860247 0.282931 0.833200 O\n0.139753 0.717069 0.166800 O\n",
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],
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"density_atomic": 0.08660376492148533,
"volume": 1039.2157902326035,
"volume_molar": 6.953670854217078,
"formula_full": "Na10 Sr4 B20 C4 O52",
"formula_reduced": "Na5Sr2B10(CO13)2",
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"energy": -673.8998364500001,
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"updated_at": "2021-11-28T01:35:57.110000Z",
"spacegroup": 15
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{
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"id": "mp-1213455",
"created_at": "2022-09-04T14:42:53.035467Z",
"structure_string": "Cs4 Zr24 C4 Cl60\n1.0\n9.940119 0.000000 0.000000\n0.000000 14.242955 0.000000\n0.000000 0.000000 18.914564\nCs Zr C Cl\n4 24 4 60\ndirect\n0.829159 0.247469 0.750000 Cs\n0.170841 0.752531 0.250000 Cs\n0.829159 0.752531 0.750000 Cs\n0.170841 0.247469 0.250000 Cs\n0.115480 0.500000 0.750000 Zr\n0.884520 0.500000 0.250000 Zr\n0.079653 0.000000 0.112339 Zr\n0.920347 0.000000 0.887661 Zr\n0.079653 0.000000 0.387661 Zr\n0.920347 0.000000 0.612339 Zr\n0.341669 0.385263 0.663362 Zr\n0.658331 0.614737 0.336638 Zr\n0.341669 0.614737 0.836638 Zr\n0.658331 0.385263 0.336638 Zr\n0.658331 0.385263 0.163362 Zr\n0.341669 0.614737 0.663362 Zr\n0.658331 0.614737 0.163362 Zr\n0.341669 0.385263 0.836638 Zr\n0.570272 0.500000 0.750000 Zr\n0.429728 0.500000 0.250000 Zr\n0.155213 0.114428 0.529585 Zr\n0.844787 0.885572 0.470415 Zr\n0.155213 0.885572 0.970415 Zr\n0.844787 0.114428 0.470415 Zr\n0.844787 0.114428 0.029585 Zr\n0.155213 0.885572 0.529585 Zr\n0.844787 0.885572 0.029585 Zr\n0.155213 0.114428 0.970415 Zr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.343208 0.500000 0.750000 C\n0.656792 0.500000 0.250000 C\n0.818639 0.000000 0.750000 Cl\n0.181361 0.000000 0.250000 Cl\n0.842182 0.500000 0.750000 Cl\n0.157818 0.500000 0.250000 Cl\n0.341657 0.500000 0.560155 Cl\n0.658343 0.500000 0.439845 Cl\n0.341657 0.500000 0.939845 Cl\n0.658343 0.500000 0.060155 Cl\n0.000000 0.251306 0.500000 Cl\n0.000000 0.748694 0.500000 Cl\n0.000000 0.748694 0.000000 Cl\n0.000000 0.251306 0.000000 Cl\n0.350024 0.247975 0.750000 Cl\n0.649976 0.752025 0.250000 Cl\n0.350024 0.752025 0.750000 Cl\n0.649976 0.247975 0.250000 Cl\n0.337533 0.249296 0.563407 Cl\n0.662467 0.750704 0.436593 Cl\n0.337533 0.750704 0.936593 Cl\n0.662467 0.249296 0.436593 Cl\n0.662467 0.249296 0.063407 Cl\n0.337533 0.750704 0.563407 Cl\n0.662467 0.750704 0.063407 Cl\n0.337533 0.249296 0.936593 Cl\n0.083203 0.123223 0.658223 Cl\n0.916797 0.876777 0.341777 Cl\n0.083203 0.876777 0.841777 Cl\n0.916797 0.123223 0.341777 Cl\n0.916797 0.123223 0.158223 Cl\n0.083203 0.876777 0.658223 Cl\n0.916797 0.876777 0.158223 Cl\n0.083203 0.123223 0.841777 Cl\n0.086295 0.375810 0.654737 Cl\n0.913705 0.624190 0.345263 Cl\n0.086295 0.624190 0.845263 Cl\n0.913705 0.375810 0.345263 Cl\n0.913705 0.375810 0.154737 Cl\n0.086295 0.624190 0.654737 Cl\n0.913705 0.624190 0.154737 Cl\n0.086295 0.375810 0.845263 Cl\n0.340136 0.000000 0.565316 Cl\n0.659864 0.000000 0.434684 Cl\n0.340136 0.000000 0.934684 Cl\n0.659864 0.000000 0.065316 Cl\n0.597864 0.376302 0.652744 Cl\n0.402136 0.623698 0.347256 Cl\n0.597864 0.623698 0.847256 Cl\n0.402136 0.376302 0.347256 Cl\n0.402136 0.376302 0.152744 Cl\n0.597864 0.623698 0.652744 Cl\n0.402136 0.623698 0.152744 Cl\n0.597864 0.376302 0.847256 Cl\n0.261259 0.125198 0.093538 Cl\n0.738741 0.874802 0.906462 Cl\n0.261259 0.874802 0.406462 Cl\n0.738741 0.125198 0.906462 Cl\n0.738741 0.125198 0.593538 Cl\n0.261259 0.874802 0.093538 Cl\n0.738741 0.874802 0.593538 Cl\n0.261259 0.125198 0.406462 Cl\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Cs",
"Zr",
"C",
"Cl"
],
"chemical_system": "C-Cl-Cs-Zr",
"density": 3.036141823053018,
"density_atomic": 0.034355779499377806,
"volume": 2677.860940447186,
"volume_molar": 17.528755998998836,
"formula_full": "Cs4 Zr24 C4 Cl60",
"formula_reduced": "CsZr6CCl15",
"formula_anonymous": "ABC6D15",
"energy": -559.56805792,
"energy_per_atom": -6.082261499130435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.72805792,
"band_gap": 1.1421,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0134557,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.557000Z",
"spacegroup": 51
}
]
}