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{
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{
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{
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{
"id": "mp-1038987",
"created_at": "2022-09-04T14:48:28.781555Z",
"structure_string": "Ca2 Mg10\n1.0\n5.259202 0.000000 0.000000\n0.000000 3.418626 0.000000\n0.000000 0.000000 17.283990\nCa Mg\n2 10\ndirect\n0.000000 0.500000 0.720624 Ca\n0.000000 0.000000 0.220624 Ca\n0.500000 0.000000 0.001845 Mg\n0.500000 -0.000000 0.659911 Mg\n0.500000 0.500000 0.837925 Mg\n0.000000 0.000000 0.895251 Mg\n0.000000 0.000000 0.551110 Mg\n0.500000 0.500000 0.501845 Mg\n0.500000 0.500000 0.159911 Mg\n0.500000 0.000000 0.337925 Mg\n0.000000 0.500000 0.395251 Mg\n0.000000 0.500000 0.051110 Mg\n",
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{
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{
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"structure_string": "Y1 Tm1 Rh2\n1.0\n0.000000 3.413478 3.413478\n3.413478 0.000000 3.413478\n3.413478 3.413478 0.000000\nY Tm Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
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{
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{
"id": "mp-753262",
"created_at": "2022-09-04T14:42:55.370737Z",
"structure_string": "Li8 Co4 Si12 O32\n1.0\n-1.659393 6.285022 -0.000046\n-0.000001 -0.000054 8.590311\n11.687500 5.998416 -0.000058\nLi Co Si O\n8 4 12 32\ndirect\n0.742453 0.304708 0.126465 Li\n0.242298 0.304810 0.626414 Li\n0.757699 0.804801 0.373582 Li\n0.257522 0.804686 0.873522 Li\n0.274143 0.775112 0.250509 Li\n0.774032 0.774975 0.750549 Li\n0.225924 0.274962 0.249484 Li\n0.725853 0.275023 0.749517 Li\n0.342434 0.999520 0.694712 Co\n0.657548 0.499529 0.305282 Co\n0.842438 0.999440 0.194715 Co\n0.157569 0.499432 0.805286 Co\n0.388540 0.525076 0.015912 Si\n0.888494 0.525179 0.515919 Si\n0.111487 0.025177 0.484074 Si\n0.611487 0.025078 0.984087 Si\n0.202467 0.194016 0.046675 Si\n0.702468 0.194126 0.546685 Si\n0.297520 0.694133 0.453312 Si\n0.797554 0.694016 0.953331 Si\n0.000759 0.662822 0.141923 Si\n0.500662 0.662883 0.641909 Si\n0.499320 0.162881 0.358087 Si\n0.999263 0.162821 0.858083 Si\n0.948489 0.739832 0.034002 O\n0.448414 0.739959 0.533998 O\n0.551556 0.239948 0.466012 O\n0.051533 0.239828 0.966005 O\n0.356699 0.049873 0.995465 O\n0.856706 0.050009 0.495448 O\n0.143283 0.550013 0.504537 O\n0.643325 0.549882 0.004538 O\n0.356179 0.343271 0.056985 O\n0.856199 0.343373 0.556997 O\n0.143801 0.843373 0.442989 O\n0.643852 0.843275 0.943005 O\n0.688656 0.065567 0.088575 O\n0.188645 0.065664 0.588576 O\n0.811313 0.565674 0.411426 O\n0.311379 0.565558 0.911420 O\n0.263236 0.634305 0.115414 O\n0.763145 0.634387 0.615415 O\n0.236840 0.134395 0.384579 O\n0.736786 0.134310 0.884585 O\n0.069072 0.159344 0.162977 O\n0.569087 0.159423 0.662974 O\n0.430915 0.659444 0.337024 O\n0.930960 0.659357 0.837026 O\n0.874119 0.502610 0.174188 O\n0.374035 0.502676 0.674150 O\n0.625937 0.002674 0.325840 O\n0.125894 0.002608 0.825816 O\n0.969874 0.798675 0.230915 O\n0.469770 0.798710 0.730933 O\n0.530218 0.298715 0.269069 O\n0.030150 0.298665 0.769083 O\n",
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{
"id": "mp-562054",
"created_at": "2022-09-04T14:43:43.360536Z",
"structure_string": "Xe4 O12\n1.0\n5.531315 0.000000 0.000000\n0.000000 6.155030 0.000000\n0.000000 0.000000 8.250162\nXe O\n4 12\ndirect\n0.782952 0.439920 0.347870 Xe\n0.217048 0.939920 0.152130 Xe\n0.717048 0.560080 0.847870 Xe\n0.282952 0.060080 0.652130 Xe\n0.416167 0.176300 0.098408 O\n0.609667 0.641735 0.061011 O\n0.916167 0.323700 0.901592 O\n0.574643 0.949950 0.742709 O\n0.074643 0.550050 0.257291 O\n0.390333 0.141735 0.438989 O\n0.583833 0.676300 0.401592 O\n0.425357 0.449950 0.757291 O\n0.890333 0.358265 0.561011 O\n0.925357 0.050050 0.242709 O\n0.083833 0.823700 0.598408 O\n0.109667 0.858265 0.938989 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Xe",
"O"
],
"chemical_system": "O-Xe",
"density": 4.239816109889231,
"density_atomic": 0.05696379837737081,
"volume": 280.88014591309434,
"volume_molar": 10.571873596112457,
"formula_full": "Xe4 O12",
"formula_reduced": "XeO3",
"formula_anonymous": "AB3",
"energy": -44.21201796,
"energy_per_atom": -2.7632511225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.96801796,
"band_gap": 2.1312,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.304000Z",
"spacegroup": 19
},
{
"id": "mp-11695",
"created_at": "2022-09-04T14:42:42.658927Z",
"structure_string": "Rb2 Pd3 S4\n1.0\n0.000000 5.388469 6.696063\n3.184575 0.000000 6.696063\n3.184575 5.388469 0.000000\nRb Pd S\n2 3 4\ndirect\n0.158646 0.158646 0.841354 Rb\n0.841354 0.841354 0.158646 Rb\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.446561 0.782727 0.217273 S\n0.553439 0.217273 0.782727 S\n0.217273 0.553439 0.446561 S\n0.782727 0.446561 0.553439 S\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Pd",
"S"
],
"chemical_system": "Pd-Rb-S",
"density": 4.468803175323792,
"density_atomic": 0.03916301442472421,
"volume": 229.80866340866146,
"volume_molar": 15.377112432382452,
"formula_full": "Rb2 Pd3 S4",
"formula_reduced": "Rb2Pd3S4",
"formula_anonymous": "A2B3C4",
"energy": -42.59060035,
"energy_per_atom": -4.732288927777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.57860035,
"band_gap": 1.2048,
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"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.329000Z",
"spacegroup": 69
}
]
}