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{
"id": "mp-568006",
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"structure_string": "Dy1 Fe5\n1.0\n2.503245 -4.335747 0.000000\n2.503245 4.335747 0.000000\n0.000000 0.000000 3.953059\nDy Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333333 0.666667 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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{
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{
"id": "mp-1218883",
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"structure_string": "Sr2 Ce1 Eu1 Cu2 Ru1 O10\n1.0\n2.757917 2.754192 0.000000\n-2.757917 2.754192 0.000000\n0.000000 2.744289 14.470642\nSr Ce Eu Cu Ru O\n2 1 1 2 1 10\ndirect\n0.575212 0.575212 0.841196 Sr\n0.417173 0.417173 0.152500 Sr\n0.293366 0.293366 0.412160 Ce\n0.704135 0.704135 0.590787 Eu\n0.141137 0.141137 0.713880 Cu\n0.854858 0.854858 0.286073 Cu\n0.972774 0.972774 0.000318 Ru\n0.062765 0.062765 0.866099 O\n0.926074 0.926074 0.136416 O\n0.645883 0.146563 0.704518 O\n0.146563 0.645883 0.704518 O\n0.348206 0.848898 0.299535 O\n0.848898 0.348206 0.299535 O\n0.752719 0.252706 0.494105 O\n0.252706 0.752719 0.494105 O\n0.474413 0.954117 0.002127 O\n0.954117 0.474413 0.002127 O\n",
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"formula_full": "Sr2 Ce1 Eu1 Cu2 Ru1 O10",
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},
{
"id": "mp-1221567",
"created_at": "2022-09-04T14:39:06.722097Z",
"structure_string": "Mn1 Pt2\n1.0\n1.429202 -2.475451 0.000000\n1.429202 2.475451 0.000000\n0.000000 0.000000 6.532504\nMn Pt\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.683794 Pt\n0.666667 0.333333 0.316206 Pt\n",
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"volume": 46.2229468334888,
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"formula_full": "Mn1 Pt2",
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{
"id": "mp-15120",
"created_at": "2022-09-04T14:39:06.260866Z",
"structure_string": "Rb2 Fe4 Se6\n1.0\n4.842460 -6.070477 0.000000\n4.842460 6.070477 0.000000\n0.000000 0.000000 5.453814\nRb Fe Se\n2 4 6\ndirect\n0.665681 0.334319 0.250000 Rb\n0.334319 0.665681 0.750000 Rb\n0.869135 0.869135 0.000000 Fe\n0.130865 0.130865 0.500000 Fe\n0.130865 0.130865 0.000000 Fe\n0.869135 0.869135 0.500000 Fe\n0.843589 0.618860 0.750000 Se\n0.156411 0.381140 0.250000 Se\n0.870408 0.129592 0.750000 Se\n0.129592 0.870408 0.250000 Se\n0.381140 0.156411 0.750000 Se\n0.618860 0.843589 0.250000 Se\n",
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"formula_full": "Rb2 Fe4 Se6",
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{
"id": "mp-1214673",
"created_at": "2022-09-04T14:39:06.662251Z",
"structure_string": "Ba2 La2 Tl1 Cu2 O9\n1.0\n-1.913027 1.913027 16.268136\n1.913027 -1.913027 16.268136\n1.913027 1.913027 -16.268136\nBa La Tl Cu O\n2 2 1 2 9\ndirect\n0.416946 0.416946 0.000000 Ba\n0.583054 0.583054 0.000000 Ba\n0.295127 0.295127 0.000000 La\n0.704873 0.704873 0.000000 La\n0.000000 0.000000 0.000000 Tl\n0.150113 0.150113 0.000000 Cu\n0.849887 0.849887 0.000000 Cu\n0.065400 0.065400 0.000000 O\n0.934600 0.934600 0.000000 O\n0.222464 0.222464 0.000000 O\n0.777536 0.777536 0.000000 O\n0.500000 0.500000 0.000000 O\n0.653035 0.153035 0.500000 O\n0.346965 0.846965 0.500000 O\n0.153035 0.653035 0.500000 O\n0.846965 0.346965 0.500000 O\n",
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"elements": [
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"chemical_system": "Ba-Cu-La-O-Tl",
"density": 7.167615475468456,
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"formula_full": "Ba2 La2 Tl1 Cu2 O9",
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"energy": -107.37946714,
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{
"id": "mp-1360171",
"created_at": "2022-09-04T14:39:06.664780Z",
"structure_string": "Sr4 Y2 V2 Cu4 O14\n1.0\n-2.791870 2.828541 11.996219\n2.791870 -2.828541 11.996219\n2.791870 2.828541 -11.996219\nSr Y V Cu O\n4 2 2 4 14\ndirect\n0.163976 0.655044 0.531374 Sr\n0.836024 0.367398 0.491068 Sr\n0.623670 0.155044 0.491068 Sr\n0.376330 0.867398 0.531374 Sr\n0.500000 0.015524 0.515524 Y\n0.000000 0.515524 0.515524 Y\n0.826584 0.718645 0.045228 V\n0.173416 0.218645 0.892061 V\n0.065121 0.080360 0.013206 Cu\n0.934879 0.948085 0.015240 Cu\n0.567154 0.580360 0.015240 Cu\n0.432846 0.448085 0.013206 Cu\n0.128078 0.872760 0.500838 O\n0.871922 0.372760 0.744682 O\n0.308839 0.822336 0.005185 O\n0.691161 0.696347 0.513497 O\n0.317151 0.322336 0.513497 O\n0.682849 0.196347 0.005185 O\n0.818888 0.332549 0.022915 O\n0.181112 0.204027 0.513661 O\n0.809634 0.832549 0.513661 O\n0.190366 0.704027 0.022915 O\n0.642433 0.718776 0.997610 O\n0.357567 0.355178 0.076343 O\n0.221165 0.218776 0.076343 O\n0.778835 0.855178 0.997610 O\n",
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"formula_full": "Sr4 Y2 V2 Cu4 O14",
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{
"id": "mp-3348",
"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
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{
"id": "mp-1215707",
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"structure_string": "Zr10 Cr1 Sb5\n1.0\n0.000000 0.000000 5.583447\n-5.616245 5.616245 2.791724\n-5.616245 -5.616245 -2.791724\nZr Cr Sb\n10 1 5\ndirect\n0.411308 0.863548 0.709816 Zr\n0.565040 0.136452 0.290184 Zr\n0.934960 0.290184 0.136452 Zr\n0.088692 0.709816 0.863548 Zr\n0.701492 0.709816 0.136452 Zr\n0.274856 0.290184 0.863548 Zr\n0.798508 0.136452 0.709816 Zr\n0.225144 0.863548 0.290184 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.250000 0.000000 0.000000 Cr\n0.336794 0.500000 0.173588 Sb\n0.663206 0.500000 0.826412 Sb\n0.836794 0.826412 0.500000 Sb\n0.163206 0.173588 0.500000 Sb\n0.750000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Co1 O2\n1.0\n0.000000 2.366963 9.059589\n1.388587 0.000000 9.059589\n1.388587 2.366963 0.000000\nCo O\n1 2\ndirect\n0.987885 0.012115 0.987885 Co\n0.744370 0.379855 0.620145 O\n0.620145 0.255630 0.744370 O\n",
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{
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"structure_string": "Gd2 B4 Ru4\n1.0\n0.000000 4.502488 4.923070\n3.309609 0.000000 4.923070\n3.309609 4.502488 0.000000\nGd B Ru\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Gd\n0.250000 0.250000 0.250000 Gd\n0.313695 0.686305 0.313695 B\n0.686305 0.313695 0.686305 B\n0.563695 0.936305 0.563695 B\n0.936305 0.563695 0.936305 B\n0.637984 0.637984 0.362016 Ru\n0.362016 0.362016 0.637984 Ru\n0.612016 0.612016 0.887984 Ru\n0.887984 0.887984 0.612016 Ru\n",
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{
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"created_at": "2022-09-04T14:39:07.571490Z",
"structure_string": "Er20 Pb16\n1.0\n-8.138910 0.000000 0.000000\n0.000000 0.000000 -8.195404\n0.000000 -15.572827 0.000000\nEr Pb\n20 16\ndirect\n0.377624 0.840121 0.879844 Er\n0.877624 0.659879 0.620156 Er\n0.622376 0.159879 0.379844 Er\n0.122376 0.340121 0.120156 Er\n0.622376 0.159879 0.120156 Er\n0.122376 0.340121 0.379844 Er\n0.377624 0.840121 0.620156 Er\n0.877624 0.659879 0.879844 Er\n0.534389 0.322806 0.899947 Er\n0.034389 0.177194 0.600053 Er\n0.465611 0.677194 0.399947 Er\n0.965611 0.822806 0.100053 Er\n0.465611 0.677194 0.100053 Er\n0.965611 0.822806 0.399947 Er\n0.534389 0.322806 0.600053 Er\n0.034389 0.177194 0.899947 Er\n0.208592 0.503695 0.750000 Er\n0.708592 0.996305 0.750000 Er\n0.791408 0.496305 0.250000 Er\n0.291408 0.003695 0.250000 Er\n0.280571 0.031814 0.042278 Pb\n0.780571 0.468186 0.457722 Pb\n0.719429 0.968186 0.542278 Pb\n0.219429 0.531814 0.957722 Pb\n0.719429 0.968186 0.957722 Pb\n0.219429 0.531814 0.542278 Pb\n0.280571 0.031814 0.457722 Pb\n0.780571 0.468186 0.042278 Pb\n0.571580 0.627340 0.750000 Pb\n0.071580 0.872660 0.750000 Pb\n0.428420 0.372660 0.250000 Pb\n0.928420 0.127340 0.250000 Pb\n0.345658 0.151472 0.750000 Pb\n0.845658 0.348528 0.750000 Pb\n0.654342 0.848528 0.250000 Pb\n0.154342 0.651472 0.250000 Pb\n",
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],
"chemical_system": "Er-Pb",
"density": 10.647411354479983,
"density_atomic": 0.03465759547389991,
"volume": 1038.7333427995902,
"volume_molar": 17.37610667345685,
"formula_full": "Er20 Pb16",
"formula_reduced": "Er5Pb4",
"formula_anonymous": "A4B5",
"energy": -168.59129575,
"energy_per_atom": -4.683091548611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.59129575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2763161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.649000Z",
"spacegroup": 62
}
]
}