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{
"id": "mp-1398414",
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{
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{
"id": "mp-1216240",
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"structure_string": "Y3 Zr3 Co18\n1.0\n16.219803 -2.425662 0.000000\n16.219803 2.425662 0.000000\n15.857047 0.000000 4.185679\nY Zr Co\n3 3 18\ndirect\n0.430504 0.430504 0.430504 Y\n0.929894 0.929894 0.929894 Y\n0.069472 0.069472 0.069472 Y\n0.568227 0.568227 0.568227 Zr\n0.999839 0.999839 0.999839 Zr\n0.500340 0.500340 0.500340 Zr\n0.959849 0.959849 0.462110 Co\n0.459800 0.459800 0.959001 Co\n0.462110 0.959849 0.959849 Co\n0.959001 0.459800 0.459800 Co\n0.959849 0.462110 0.959849 Co\n0.459800 0.959001 0.459800 Co\n0.540272 0.540272 0.038350 Co\n0.041204 0.041204 0.539679 Co\n0.038350 0.540272 0.540272 Co\n0.539679 0.041204 0.041204 Co\n0.540272 0.038350 0.540272 Co\n0.041204 0.539679 0.041204 Co\n0.333035 0.333035 0.333035 Co\n0.834125 0.834125 0.834125 Co\n0.167103 0.167103 0.167103 Co\n0.666236 0.666236 0.666236 Co\n0.750018 0.750018 0.750018 Co\n0.249818 0.249818 0.249818 Co\n",
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{
"id": "mp-650532",
"created_at": "2022-09-04T14:40:05.536999Z",
"structure_string": "Cs4 K4 Cd6 O10\n1.0\n6.711651 0.000000 0.000000\n2.983521 8.954943 0.000000\n2.663639 3.288372 8.626313\nCs K Cd O\n4 4 6 10\ndirect\n0.049146 0.575109 0.649034 Cs\n0.610651 0.288049 0.754489 Cs\n0.389349 0.711951 0.245511 Cs\n0.950854 0.424891 0.350966 Cs\n0.056804 0.951831 0.694404 K\n0.241321 0.571423 0.977069 K\n0.758679 0.428577 0.022931 K\n0.943196 0.048169 0.305596 K\n0.598847 0.818884 0.503102 Cd\n0.126250 0.140415 0.908404 Cd\n0.432470 0.170203 0.170815 Cd\n0.873750 0.859585 0.091596 Cd\n0.401153 0.181116 0.496898 Cd\n0.567530 0.829797 0.829185 Cd\n0.817564 0.717711 0.980608 O\n0.435653 0.364250 0.258348 O\n0.182436 0.282289 0.019392 O\n0.319805 0.998547 0.404893 O\n0.680195 0.001453 0.595107 O\n0.110329 0.252878 0.654375 O\n0.564347 0.635750 0.741652 O\n0.889671 0.747122 0.345625 O\n0.767646 0.121859 0.039589 O\n0.232354 0.878141 0.960411 O\n",
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"elements": [
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"formula_full": "Cs4 K4 Cd6 O10",
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"spacegroup": 2
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{
"id": "mp-29167",
"created_at": "2022-09-04T14:40:05.543776Z",
"structure_string": "Sr3 Ni6 P6\n1.0\n-1.975224 5.276450 5.923780\n1.975224 -5.276450 5.923780\n1.975224 5.276450 -5.923780\nSr Ni P\n3 6 6\ndirect\n0.316548 0.316548 0.000000 Sr\n0.683452 0.683452 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.582559 0.843350 0.739208 Ni\n0.270658 0.500000 0.770658 Ni\n0.729342 0.500000 0.229342 Ni\n0.104142 0.843350 0.260792 Ni\n0.417441 0.156650 0.260792 Ni\n0.895858 0.156650 0.739208 Ni\n0.323636 0.664404 0.659232 P\n0.676364 0.335596 0.340768 P\n0.994828 0.335596 0.659232 P\n0.381131 0.000000 0.381131 P\n0.005172 0.664404 0.340768 P\n0.618869 0.000000 0.618869 P\n",
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"density": 5.385055932762331,
"density_atomic": 0.06073991301743219,
"volume": 246.95458479986695,
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"formula_full": "Sr3 Ni6 P6",
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"updated_at": "2021-11-28T01:34:48.321000Z",
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},
{
"id": "mp-1027550",
"created_at": "2022-09-04T14:40:05.551094Z",
"structure_string": "Te2 Mo4 Se2 S4\n1.0\n1.654650 -2.865938 0.000000\n1.654650 2.865938 0.000000\n0.000000 0.000000 37.583474\nTe Mo Se S\n2 4 2 4\ndirect\n0.333333 0.666667 0.708435 Te\n0.333333 0.666667 0.606655 Te\n0.333333 0.666667 0.093915 Mo\n0.333333 0.666667 0.469644 Mo\n0.666667 0.333333 0.281803 Mo\n0.666667 0.333333 0.657586 Mo\n0.333333 0.666667 0.326538 Se\n0.333333 0.666667 0.237057 Se\n0.666667 0.333333 0.053296 S\n0.666667 0.333333 0.429028 S\n0.666667 0.333333 0.134541 S\n0.666667 0.333333 0.510249 S\n",
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"density": 4.309795911103416,
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"volume": 356.4510115470897,
"volume_molar": 17.888318046507997,
"formula_full": "Te2 Mo4 Se2 S4",
"formula_reduced": "TeMo2SeS2",
"formula_anonymous": "ABC2D2",
"energy": -84.42192707,
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},
{
"id": "mp-1174265",
"created_at": "2022-09-04T14:40:05.552420Z",
"structure_string": "Li7 Co5 O12\n1.0\n5.776717 0.000000 0.000000\n-0.053055 5.826637 0.000000\n-1.432832 -1.511327 6.232142\nLi Co O\n7 5 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.335469 0.832354 0.326958 Li\n0.173161 0.167528 0.677211 Li\n0.500000 0.500000 0.000000 Li\n0.664531 0.167646 0.673042 Li\n0.826839 0.832472 0.322789 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Co\n0.827312 0.325569 0.325156 Co\n0.335638 0.326610 0.330672 Co\n0.664362 0.673390 0.669328 Co\n0.172688 0.674431 0.674844 Co\n0.767292 0.766178 0.988925 O\n0.080797 0.077172 0.310651 O\n0.918121 0.441287 0.653978 O\n0.224124 0.766997 0.985892 O\n0.417903 0.422544 0.666331 O\n0.590666 0.110356 0.340654 O\n0.232708 0.233822 0.011075 O\n0.582097 0.577456 0.333669 O\n0.409334 0.889644 0.659346 O\n0.775876 0.233003 0.014108 O\n0.919203 0.922828 0.689349 O\n0.081879 0.558713 0.346022 O\n",
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{
"id": "mp-1192899",
"created_at": "2022-09-04T14:40:05.579773Z",
"structure_string": "Cu2 C4 O16\n1.0\n9.462515 0.000000 0.000000\n0.000000 4.412561 0.000000\n0.000000 1.760071 9.340862\nCu C O\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.650455 0.840539 0.197102 C\n0.150455 0.159461 0.302898 C\n0.349545 0.159461 0.802898 C\n0.849545 0.840539 0.697102 C\n0.532991 0.915225 0.212788 O\n0.032991 0.084775 0.287212 O\n0.467009 0.084775 0.787212 O\n0.967009 0.915225 0.712788 O\n0.547644 0.407422 0.471562 O\n0.047644 0.592578 0.028438 O\n0.452356 0.592578 0.528438 O\n0.952356 0.407422 0.971562 O\n0.768267 0.770249 0.180740 O\n0.268267 0.229751 0.319260 O\n0.231733 0.229751 0.819260 O\n0.731733 0.770249 0.680740 O\n0.062815 0.528109 0.486216 O\n0.562815 0.471891 0.013784 O\n0.937185 0.471891 0.513784 O\n0.437185 0.528109 0.986216 O\n",
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"density": 1.8355585718795666,
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"volume": 390.0176481225952,
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"formula_full": "Cu2 C4 O16",
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"spacegroup": 14
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{
"id": "mp-1175759",
"created_at": "2022-09-04T14:40:05.477488Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.012371 0.000000 0.000000\n-1.626413 4.856290 0.000000\n-0.084578 -0.049336 11.789854\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.499544 0.498896 0.128504 Li\n0.001281 0.499750 0.255262 Li\n0.495120 0.502832 0.386395 Li\n0.000000 0.500000 0.500000 Li\n0.504880 0.497168 0.613605 Li\n0.998719 0.500250 0.744738 Li\n0.500456 0.501104 0.871496 Li\n0.500000 0.000000 0.500000 Li\n0.998838 0.998860 0.875199 Mn\n0.001162 0.001140 0.124801 Mn\n0.500000 0.000000 0.000000 Co\n0.511011 0.008408 0.258743 Co\n0.008476 0.990714 0.381347 Co\n0.991524 0.009286 0.618653 Co\n0.488989 0.991592 0.741257 Co\n0.250678 0.780140 0.883709 O\n0.760365 0.783569 0.999693 O\n0.259663 0.788326 0.119481 O\n0.765399 0.771289 0.237026 O\n0.245082 0.764752 0.366779 O\n0.771826 0.761249 0.500492 O\n0.254939 0.769836 0.635581 O\n0.766288 0.771019 0.761382 O\n0.749322 0.219860 0.116291 O\n0.233712 0.228981 0.238618 O\n0.745061 0.230164 0.364419 O\n0.228174 0.238751 0.499508 O\n0.754918 0.235248 0.633221 O\n0.234601 0.228711 0.762974 O\n0.740337 0.211674 0.880519 O\n0.239635 0.216431 0.000307 O\n",
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"volume": 286.98305139576024,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -208.10728279,
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{
"id": "mp-1173923",
"created_at": "2022-09-04T14:40:05.498774Z",
"structure_string": "Li4 Mn2 O6\n1.0\n1.491341 -2.583079 0.000000\n1.491341 2.583079 0.000000\n0.000000 0.000000 14.704983\nLi Mn O\n4 2 6\ndirect\n0.333333 0.666667 0.352733 Li\n0.666667 0.333333 0.647267 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.832304 Mn\n0.666667 0.333333 0.167696 Mn\n0.333333 0.666667 0.585564 O\n0.666667 0.333333 0.910151 O\n0.000000 0.000000 0.235795 O\n0.333333 0.666667 0.089849 O\n0.666667 0.333333 0.414436 O\n0.000000 0.000000 0.764205 O\n",
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{
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"structure_string": "Cr4 As12 O38\n1.0\n0.000000 0.000000 -5.114835\n0.000000 -11.450777 0.000000\n-13.335661 0.000000 0.000000\nCr As O\n4 12 38\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.509272 0.109531 0.370268 As\n0.509272 0.109531 0.129732 As\n0.509272 0.390469 0.370268 As\n0.509272 0.390469 0.129732 As\n0.490728 0.890469 0.629732 As\n0.490728 0.890469 0.870268 As\n0.490728 0.609531 0.629732 As\n0.490728 0.609531 0.870268 As\n0.060450 0.750000 0.366710 As\n0.060450 0.750000 0.133290 As\n0.939550 0.250000 0.633290 As\n0.939550 0.250000 0.866710 As\n0.363434 0.089337 0.250000 O\n0.363434 0.410663 0.250000 O\n0.636566 0.910663 0.750000 O\n0.636566 0.589337 0.750000 O\n0.253052 0.117841 0.448284 O\n0.253052 0.117841 0.051716 O\n0.253052 0.382159 0.448284 O\n0.253052 0.382159 0.051716 O\n0.746948 0.882159 0.551716 O\n0.746948 0.882159 0.948284 O\n0.746948 0.617841 0.551716 O\n0.746948 0.617841 0.948284 O\n0.177147 0.871669 0.427777 O\n0.177147 0.871669 0.072223 O\n0.177147 0.628331 0.427777 O\n0.177147 0.628331 0.072223 O\n0.822853 0.128331 0.572223 O\n0.822853 0.128331 0.927777 O\n0.822853 0.371669 0.572223 O\n0.822853 0.371669 0.927777 O\n0.230885 0.750000 0.250000 O\n0.769115 0.250000 0.750000 O\n0.765098 0.018254 0.380774 O\n0.765098 0.018254 0.119226 O\n0.765098 0.481746 0.380774 O\n0.765098 0.481746 0.119226 O\n0.234902 0.981746 0.619226 O\n0.234902 0.981746 0.880774 O\n0.234902 0.518254 0.619226 O\n0.234902 0.518254 0.880774 O\n0.658517 0.250000 0.363964 O\n0.658517 0.250000 0.136036 O\n0.341483 0.750000 0.636036 O\n0.341483 0.750000 0.863964 O\n0.733457 0.750000 0.333884 O\n0.733457 0.750000 0.166116 O\n0.266543 0.250000 0.666116 O\n0.266543 0.250000 0.833884 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Cr-O",
"density": 3.646173721927591,
"density_atomic": 0.06913733381007718,
"volume": 781.054128415481,
"volume_molar": 8.710403523142858,
"formula_full": "Cr4 As12 O38",
"formula_reduced": "Cr2As6O19",
"formula_anonymous": "A2B6C19",
"energy": -370.05843024,
"energy_per_atom": -6.852933893333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.95643024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.6403407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.897000Z",
"spacegroup": 59
},
{
"id": "mp-865607",
"created_at": "2022-09-04T14:40:05.537483Z",
"structure_string": "Lu1 Ga1 Pd2\n1.0\n0.000000 3.269660 3.269660\n3.269660 0.000000 3.269660\n3.269660 3.269660 0.000000\nLu Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Pd"
],
"chemical_system": "Ga-Lu-Pd",
"density": 10.867531174107496,
"density_atomic": 0.057216621831818755,
"volume": 69.90975475199339,
"volume_molar": 10.525159590339577,
"formula_full": "Lu1 Ga1 Pd2",
"formula_reduced": "LuGaPd2",
"formula_anonymous": "ABC2",
"energy": -21.38082846,
"energy_per_atom": -5.345207115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.38082846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.805000Z",
"spacegroup": 225
}
]
}