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{
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"results": [
{
"id": "mp-23544",
"created_at": "2022-09-04T14:42:19.853769Z",
"structure_string": "Bi16 Br8 O20\n1.0\n5.741446 0.000000 0.000000\n0.000000 11.103644 0.000000\n0.000000 2.195899 14.642992\nBi Br O\n16 8 20\ndirect\n0.272122 0.789036 0.151623 Bi\n0.772122 0.210964 0.848377 Bi\n0.772285 0.647847 0.302476 Bi\n0.272285 0.352153 0.697524 Bi\n0.211918 0.733464 0.881728 Bi\n0.711918 0.266536 0.118272 Bi\n0.660075 0.596522 0.041386 Bi\n0.160075 0.403478 0.958614 Bi\n0.180939 0.436186 0.218985 Bi\n0.680939 0.563814 0.781015 Bi\n0.747083 0.273103 0.372783 Bi\n0.247083 0.726897 0.627217 Bi\n0.259607 0.077793 0.542587 Bi\n0.759607 0.922207 0.457413 Bi\n0.755291 0.905240 0.706314 Bi\n0.255291 0.094760 0.293686 Bi\n0.266268 0.786172 0.379528 Br\n0.766268 0.213828 0.620472 Br\n0.790428 0.624313 0.550491 Br\n0.290428 0.375687 0.449509 Br\n0.765774 0.948089 0.227909 Br\n0.789251 0.875346 0.937747 Br\n0.289251 0.124654 0.062253 Br\n0.265774 0.051911 0.772091 Br\n0.314977 0.704903 0.032556 O\n0.814977 0.295097 0.967444 O\n0.017506 0.653200 0.192630 O\n0.517506 0.346800 0.807370 O\n0.518542 0.647468 0.196696 O\n0.018542 0.352532 0.803304 O\n0.828178 0.459191 0.297197 O\n0.328178 0.540809 0.702803 O\n0.972692 0.423917 0.095409 O\n0.472692 0.576083 0.904591 O\n0.471107 0.423899 0.087746 O\n0.971107 0.576101 0.912254 O\n0.002082 0.921883 0.579382 O\n0.502082 0.078117 0.420618 O\n0.517060 0.918981 0.579965 O\n0.017060 0.081019 0.420035 O\n0.492383 0.255402 0.263584 O\n0.502332 0.751596 0.741626 O\n0.002332 0.248404 0.258374 O\n0.992383 0.744598 0.736416 O\n",
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"formula_full": "Bi16 Br8 O20",
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},
{
"id": "mp-1226866",
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"structure_string": "Ce1 In1 Cu1\n1.0\n0.000000 0.000000 -3.511864\n-2.381337 -4.128042 0.000000\n-2.383776 4.129469 0.000000\nCe In Cu\n1 1 1\ndirect\n0.000000 0.999566 0.999831 Ce\n0.500000 0.666639 0.333333 In\n0.500000 0.333695 0.666836 Cu\n",
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"density": 7.654225312623984,
"density_atomic": 0.04342014153853242,
"volume": 69.09235883852898,
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"formula_full": "Ce1 In1 Cu1",
"formula_reduced": "CeInCu",
"formula_anonymous": "ABC",
"energy": -13.50668189,
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"spacegroup": 187
},
{
"id": "mp-1213681",
"created_at": "2022-09-04T14:39:24.604112Z",
"structure_string": "Cs2 Dy2 W4 O16\n1.0\n5.385859 5.499069 0.000000\n-5.385859 5.499069 0.000000\n0.000000 4.899243 5.794439\nCs Dy W O\n2 2 4 16\ndirect\n0.197959 0.802041 0.750000 Cs\n0.802041 0.197959 0.250000 Cs\n0.778132 0.221868 0.750000 Dy\n0.221868 0.778132 0.250000 Dy\n0.697391 0.686273 0.783097 W\n0.302609 0.313727 0.216903 W\n0.313727 0.302609 0.716903 W\n0.686273 0.697391 0.283097 W\n0.620762 0.747349 0.565669 O\n0.379238 0.252651 0.434331 O\n0.252651 0.379238 0.934331 O\n0.747349 0.620762 0.065669 O\n0.367959 0.060706 0.876645 O\n0.632041 0.939294 0.123355 O\n0.939294 0.632041 0.623355 O\n0.060706 0.367959 0.376645 O\n0.592307 0.373057 0.961587 O\n0.407693 0.626943 0.038413 O\n0.626943 0.407693 0.538413 O\n0.373057 0.592307 0.461587 O\n0.774789 0.948465 0.705848 O\n0.225211 0.051535 0.294152 O\n0.051535 0.225211 0.794152 O\n0.948465 0.774789 0.205848 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cs-Dy-O-W",
"density": 7.654455742840311,
"density_atomic": 0.06992390952268909,
"volume": 343.23023646457324,
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"formula_full": "Cs2 Dy2 W4 O16",
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"updated_at": "2021-11-28T01:34:29.863000Z",
"spacegroup": 15
},
{
"id": "mp-1228338",
"created_at": "2022-09-04T14:43:38.702625Z",
"structure_string": "Ba4 Bi3 Pb1 O12\n1.0\n3.113533 5.389708 0.000000\n-3.113533 5.389708 0.000000\n0.000000 3.517548 10.183282\nBa Bi Pb O\n4 3 1 12\ndirect\n0.129184 0.129184 0.619734 Ba\n0.627425 0.627425 0.124323 Ba\n0.372575 0.372575 0.875677 Ba\n0.870816 0.870816 0.380266 Ba\n0.750767 0.750767 0.748907 Bi\n0.249233 0.249233 0.251093 Bi\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Pb\n0.906367 0.906367 0.842055 O\n0.405917 0.405917 0.343631 O\n0.594083 0.594083 0.656369 O\n0.093633 0.093633 0.157945 O\n0.108151 0.607210 0.607980 O\n0.606896 0.108039 0.110273 O\n0.891961 0.393104 0.889727 O\n0.392790 0.891849 0.392020 O\n0.607210 0.108151 0.607980 O\n0.108039 0.606896 0.110273 O\n0.393104 0.891961 0.889727 O\n0.891849 0.392790 0.392020 O\n",
"nsites": 20,
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"elements": [
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"Bi",
"Pb",
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],
"chemical_system": "Ba-Bi-O-Pb",
"density": 7.654468503882933,
"density_atomic": 0.05851854500425852,
"volume": 341.7719972112184,
"volume_molar": 10.290995375161424,
"formula_full": "Ba4 Bi3 Pb1 O12",
"formula_reduced": "Ba4Bi3PbO12",
"formula_anonymous": "AB3C4D12",
"energy": -126.48561063,
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"updated_at": "2021-11-28T01:36:24.661000Z",
"spacegroup": 12
},
{
"id": "mp-41236",
"created_at": "2022-09-04T14:44:04.491130Z",
"structure_string": "Ba2 La2 Zn1 W2 O12\n1.0\n9.270836 -2.842875 0.000000\n9.270836 2.842875 0.000000\n8.399076 0.000000 4.846220\nBa La Zn W O\n2 2 1 2 12\ndirect\n0.290309 0.290309 0.290309 Ba\n0.709691 0.709691 0.709691 Ba\n0.134996 0.134996 0.134996 La\n0.865004 0.865004 0.865004 La\n0.000000 0.000000 0.000000 Zn\n0.422981 0.422981 0.422981 W\n0.577019 0.577019 0.577019 W\n0.708633 0.217890 0.217890 O\n0.217890 0.217890 0.708633 O\n0.217890 0.708633 0.217890 O\n0.627576 0.126284 0.627576 O\n0.126284 0.627576 0.627576 O\n0.627576 0.627576 0.126284 O\n0.372424 0.372424 0.873716 O\n0.873716 0.372424 0.372424 O\n0.372424 0.873716 0.372424 O\n0.782110 0.291367 0.782110 O\n0.782110 0.782110 0.291367 O\n0.291367 0.782110 0.782110 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-La-O-W-Zn",
"density": 7.6545112873073835,
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"formula_full": "Ba2 La2 Zn1 W2 O12",
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"updated_at": "2021-11-28T01:36:20.477000Z",
"spacegroup": 166
},
{
"id": "mp-1187368",
"created_at": "2022-09-04T14:48:13.951327Z",
"structure_string": "Tb2 Mn6\n1.0\n2.975540 -5.153786 0.000000\n2.975540 5.153786 0.000000\n0.000000 0.000000 4.579602\nTb Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Tb\n0.666667 0.333333 0.250000 Tb\n0.149030 0.298060 0.250000 Mn\n0.701940 0.850970 0.250000 Mn\n0.149030 0.850970 0.250000 Mn\n0.850970 0.701940 0.750000 Mn\n0.298060 0.149030 0.750000 Mn\n0.850970 0.149030 0.750000 Mn\n",
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"density": 7.654641548032949,
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"volume": 140.45910807714043,
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"formula_full": "Tb2 Mn6",
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{
"id": "mp-1105286",
"created_at": "2022-09-04T14:44:27.989925Z",
"structure_string": "Eu9 Pd6\n1.0\n6.407243 -4.646700 0.000000\n6.407243 4.646700 0.000000\n3.037335 0.000000 7.308842\nEu Pd\n9 6\ndirect\n0.500000 0.500000 0.500000 Eu\n0.705051 0.705051 0.705051 Eu\n0.294949 0.294949 0.294949 Eu\n0.889424 0.168417 0.661446 Eu\n0.661446 0.889424 0.168417 Eu\n0.168417 0.661446 0.889424 Eu\n0.110576 0.831583 0.338554 Eu\n0.338554 0.110576 0.831583 Eu\n0.831583 0.338554 0.110576 Eu\n0.909596 0.540555 0.349944 Pd\n0.349944 0.909596 0.540555 Pd\n0.540555 0.349944 0.909596 Pd\n0.090404 0.459445 0.650056 Pd\n0.650056 0.090404 0.459445 Pd\n0.459445 0.650056 0.090404 Pd\n",
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"formula_full": "Eu9 Pd6",
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{
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"structure_string": "Ho2 Ge6\n1.0\n2.014584 -10.462240 0.000000\n2.014584 10.462240 0.000000\n0.000000 0.000000 3.940331\nHo Ge\n2 6\ndirect\n0.082656 0.917344 0.250000 Ho\n0.917344 0.082656 0.750000 Ho\n0.808966 0.191034 0.250000 Ge\n0.191034 0.808966 0.750000 Ge\n0.689395 0.310605 0.250000 Ge\n0.310605 0.689395 0.750000 Ge\n0.460363 0.539637 0.250000 Ge\n0.539637 0.460363 0.750000 Ge\n",
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{
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"structure_string": "Zr12 Fe8 Sb12\n1.0\n0.000000 -4.309772 0.000000\n-6.847600 0.000000 0.013338\n0.041881 0.000000 -22.070315\nZr Fe Sb\n12 8 12\ndirect\n0.750000 0.500908 0.092118 Zr\n0.750000 0.506346 0.423787 Zr\n0.750000 0.501921 0.759079 Zr\n0.750000 0.005639 0.078067 Zr\n0.750000 0.006266 0.406664 Zr\n0.750000 0.008657 0.741839 Zr\n0.250000 0.498832 0.240876 Zr\n0.250000 0.505097 0.572675 Zr\n0.250000 0.507384 0.907575 Zr\n0.250000 0.998008 0.257505 Zr\n0.250000 0.990554 0.592690 Zr\n0.250000 0.990558 0.926854 Zr\n0.750000 0.848039 0.525984 Fe\n0.750000 0.849661 0.859370 Fe\n0.250000 0.646107 0.024033 Fe\n0.250000 0.644655 0.357354 Fe\n0.250000 0.644021 0.689935 Fe\n0.250000 0.146286 0.141611 Fe\n0.250000 0.149173 0.475689 Fe\n0.250000 0.148150 0.808710 Fe\n0.750000 0.235191 0.199811 Sb\n0.750000 0.235660 0.533944 Sb\n0.750000 0.236554 0.868426 Sb\n0.750000 0.734478 0.299938 Sb\n0.750000 0.729778 0.637466 Sb\n0.750000 0.731707 0.971750 Sb\n0.250000 0.767009 0.138447 Sb\n0.250000 0.771381 0.467234 Sb\n0.250000 0.769385 0.800550 Sb\n0.250000 0.271944 0.028092 Sb\n0.250000 0.269886 0.360663 Sb\n0.250000 0.272369 0.694063 Sb\n",
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"formula_full": "Zr12 Fe8 Sb12",
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{
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{
"id": "mp-22306",
"created_at": "2022-09-04T14:42:51.629371Z",
"structure_string": "Eu2 Cu1 O4\n1.0\n-1.959122 1.959122 6.096237\n1.959122 -1.959122 6.096237\n1.959122 1.959122 -6.096237\nEu Cu O\n2 1 4\ndirect\n0.647856 0.647856 0.000000 Eu\n0.352144 0.352144 0.000000 Eu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.80247182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7976481,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.286000Z",
"spacegroup": 139
},
{
"id": "mp-3826",
"created_at": "2022-09-04T14:42:10.266995Z",
"structure_string": "Ce1 Si2 Pd2\n1.0\n-2.100089 2.100089 5.030541\n2.100089 -2.100089 5.030541\n2.100089 2.100089 -5.030541\nCe Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.616777 0.616777 0.000000 Si\n0.383223 0.383223 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Pd"
],
"chemical_system": "Ce-Pd-Si",
"density": 7.655210799110225,
"density_atomic": 0.05634039918612717,
"volume": 88.74626506429088,
"volume_molar": 10.688850002828602,
"formula_full": "Ce1 Si2 Pd2",
"formula_reduced": "Ce(SiPd)2",
"formula_anonymous": "AB2C2",
"energy": -31.55203831,
"energy_per_atom": -6.310407662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.69403831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5304136,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.680000Z",
"spacegroup": 139
}
]
}