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{
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{
"id": "mp-13448",
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{
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"structure_string": "Re1 N1\n1.0\n2.714124 0.000000 0.000000\n0.000000 2.714124 0.000000\n0.000000 0.000000 2.714124\nRe N\n1 1\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 N\n",
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},
{
"id": "mp-753833",
"created_at": "2022-09-04T14:40:03.709073Z",
"structure_string": "Li2 Cr1 S4\n1.0\n1.714316 6.562043 0.000000\n-1.714316 6.562043 0.000000\n0.000000 2.562220 5.308194\nLi Cr S\n2 1 4\ndirect\n0.708390 0.708390 0.764210 Li\n0.291610 0.291610 0.235790 Li\n0.000000 0.000000 0.500000 Cr\n0.634651 0.634651 0.439025 S\n0.063152 0.063152 0.054363 S\n0.936848 0.936848 0.945637 S\n0.365349 0.365349 0.560975 S\n",
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"elements": [
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"formula_full": "Li2 Cr1 S4",
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"spacegroup": 12
},
{
"id": "mp-22533",
"created_at": "2022-09-04T14:40:03.715094Z",
"structure_string": "Ca6 Mn2 Ni2 O12\n1.0\n-0.010074 -0.010446 6.405302\n6.401116 -0.010444 -0.231477\n-0.239580 6.396641 -0.231478\nCa Mn Ni O\n6 2 2 12\ndirect\n0.250001 0.610836 0.889165 Ca\n0.389165 0.110836 0.749999 Ca\n0.110836 0.749999 0.389164 Ca\n0.749999 0.389165 0.110835 Ca\n0.610835 0.889165 0.250001 Ca\n0.889164 0.250001 0.610836 Ca\n0.500003 0.500001 0.500002 Mn\n0.999996 0.999996 0.999999 Mn\n0.749999 0.750000 0.749999 Ni\n0.250000 0.250001 0.249999 Ni\n0.541515 0.210830 0.421366 O\n0.458484 0.789171 0.578632 O\n0.789173 0.578634 0.458484 O\n0.578634 0.458486 0.789170 O\n0.710826 0.041517 0.921367 O\n0.041515 0.921367 0.710829 O\n0.078633 0.289171 0.958486 O\n0.958485 0.078633 0.289171 O\n0.289174 0.958485 0.078633 O\n0.421366 0.541514 0.210830 O\n0.210827 0.421366 0.541515 O\n0.921367 0.710829 0.041515 O\n",
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"formula_full": "Ca6 Mn2 Ni2 O12",
"formula_reduced": "Ca3MnNiO6",
"formula_anonymous": "ABC3D6",
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{
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"created_at": "2022-09-04T14:40:03.731730Z",
"structure_string": "K3 Fe1 F6\n1.0\n0.000000 4.464224 4.464224\n4.464224 0.000000 4.464224\n4.464224 4.464224 0.000000\nK Fe F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Fe\n0.780881 0.219119 0.219119 F\n0.219119 0.780881 0.780881 F\n0.219119 0.780881 0.219119 F\n0.780881 0.219119 0.780881 F\n0.219119 0.219119 0.780881 F\n0.780881 0.780881 0.219119 F\n",
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"density": 2.6795398592720585,
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"volume": 177.93768231776045,
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"formula_full": "K3 Fe1 F6",
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"energy": -52.43328558,
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"updated_at": "2021-11-28T01:34:43.721000Z",
"spacegroup": 225
},
{
"id": "mp-1173683",
"created_at": "2022-09-04T14:40:03.757824Z",
"structure_string": "Na12 N4 O8\n1.0\n9.204574 0.000000 0.000000\n0.000000 6.717316 0.000000\n0.000000 0.000000 6.717316\nNa N O\n12 4 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.265198 0.249240 0.250760 Na\n0.234802 0.250760 0.750760 Na\n0.234802 0.749240 0.249240 Na\n0.265198 0.750760 0.749240 Na\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.734802 0.249240 0.250760 Na\n0.765198 0.250760 0.750760 Na\n0.765198 0.749240 0.249240 Na\n0.734802 0.750760 0.749240 Na\n0.000000 0.500000 0.500000 Na\n0.739635 0.500000 0.000000 N\n0.760365 0.000000 0.500000 N\n0.239635 0.000000 0.500000 N\n0.260365 0.500000 0.000000 N\n0.000000 0.658233 0.158233 O\n0.250000 0.500000 0.500000 O\n0.250000 0.000000 0.000000 O\n0.500000 0.841767 0.658233 O\n0.500000 0.158233 0.341767 O\n0.750000 0.000000 0.000000 O\n0.750000 0.500000 0.500000 O\n0.000000 0.341767 0.841767 O\n",
"nsites": 24,
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],
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"density": 1.83872393491291,
"density_atomic": 0.057785116061577234,
"volume": 415.33186460030663,
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"formula_full": "Na12 N4 O8",
"formula_reduced": "Na3NO2",
"formula_anonymous": "AB2C3",
"energy": -93.10160579,
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"updated_at": "2021-11-28T01:34:47.788000Z",
"spacegroup": 136
},
{
"id": "mp-569830",
"created_at": "2022-09-04T14:40:03.776576Z",
"structure_string": "Te16 Pd8 Br48\n1.0\n9.325959 0.000000 0.000000\n0.000000 17.112178 0.000000\n0.000000 8.795925 17.749418\nTe Pd Br\n16 8 48\ndirect\n0.653440 0.481882 0.640736 Te\n0.710122 0.660638 0.450222 Te\n0.210122 0.339362 0.049778 Te\n0.289878 0.339362 0.549778 Te\n0.789878 0.660638 0.950222 Te\n0.137418 0.868658 0.644356 Te\n0.153440 0.518118 0.859264 Te\n0.221273 0.892484 0.453504 Te\n0.346560 0.518118 0.359264 Te\n0.778727 0.107516 0.546496 Te\n0.846560 0.481882 0.140736 Te\n0.862582 0.131342 0.355644 Te\n0.278727 0.892484 0.953504 Te\n0.721273 0.107516 0.046496 Te\n0.637418 0.131342 0.855644 Te\n0.362582 0.868658 0.144356 Te\n0.835792 0.497217 0.006392 Pd\n0.163423 0.994229 0.512381 Pd\n0.336577 0.994229 0.012381 Pd\n0.164208 0.502783 0.993608 Pd\n0.663423 0.005771 0.987619 Pd\n0.335792 0.502783 0.493608 Pd\n0.664208 0.497217 0.506392 Pd\n0.836577 0.005771 0.487619 Pd\n0.515442 0.134649 0.508697 Br\n0.664627 0.271453 0.873564 Br\n0.105577 0.063002 0.601445 Br\n0.820735 0.638768 0.126372 Br\n0.121204 0.665668 0.906484 Br\n0.894423 0.936998 0.398555 Br\n0.395858 0.863737 0.690450 Br\n0.335373 0.728547 0.126436 Br\n0.179265 0.361232 0.873628 Br\n0.175468 0.136340 0.395291 Br\n0.679265 0.638768 0.626372 Br\n0.878796 0.334332 0.093516 Br\n0.742285 0.723571 0.308722 Br\n0.417757 0.557248 0.821976 Br\n0.104142 0.863737 0.190450 Br\n0.336679 0.518830 0.613533 Br\n0.776454 0.018651 0.184785 Br\n0.320735 0.361232 0.373628 Br\n0.836679 0.481170 0.886467 Br\n0.324532 0.136340 0.895291 Br\n0.164627 0.728547 0.626436 Br\n0.484558 0.865351 0.491303 Br\n0.276454 0.981349 0.315215 Br\n0.604142 0.136263 0.309550 Br\n0.757715 0.723571 0.808722 Br\n0.663321 0.481170 0.386467 Br\n0.978575 0.655162 0.476008 Br\n0.824532 0.863660 0.604709 Br\n0.895858 0.136263 0.809550 Br\n0.521425 0.655162 0.976008 Br\n0.378796 0.665668 0.406484 Br\n0.723546 0.018651 0.684785 Br\n0.223546 0.981349 0.815215 Br\n0.835373 0.271453 0.373564 Br\n0.478575 0.344838 0.023992 Br\n0.082243 0.557248 0.321976 Br\n0.917757 0.442752 0.678024 Br\n0.242285 0.276429 0.191278 Br\n0.605577 0.936998 0.898555 Br\n0.163321 0.518830 0.113533 Br\n0.621204 0.334332 0.593516 Br\n0.675468 0.863660 0.104709 Br\n0.257715 0.276429 0.691278 Br\n0.015442 0.865351 0.991303 Br\n0.394423 0.063002 0.101445 Br\n0.582243 0.442752 0.178024 Br\n0.021425 0.344838 0.523992 Br\n0.984558 0.134649 0.008697 Br\n",
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"formula_full": "Te16 Pd8 Br48",
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{
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"structure_string": "Mg14 Al1 Cu1\n1.0\n6.222032 -0.008900 0.000000\n-3.118724 5.401787 0.000000\n0.000000 0.000000 10.216449\nMg Al Cu\n14 1 1\ndirect\n0.168697 0.334348 0.625000 Mg\n0.167836 0.833918 0.625000 Mg\n0.672846 0.336449 0.125000 Mg\n0.665905 0.333409 0.625000 Mg\n0.672846 0.836396 0.125000 Mg\n0.665905 0.832496 0.625000 Mg\n0.326146 0.161358 0.358750 Mg\n0.326146 0.161358 0.891250 Mg\n0.326146 0.664788 0.358750 Mg\n0.326146 0.664788 0.891250 Mg\n0.838317 0.169159 0.371551 Mg\n0.838317 0.169159 0.878449 Mg\n0.841263 0.670632 0.366250 Mg\n0.841263 0.670632 0.883750 Mg\n0.160179 0.330089 0.125000 Al\n0.162043 0.831021 0.125000 Cu\n",
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{
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"structure_string": "Y1 Lu1 Mg2\n1.0\n0.000000 3.771458 3.771458\n3.771458 0.000000 3.771458\n3.771458 3.771458 0.000000\nY Lu Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
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{
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{
"id": "mp-1042715",
"created_at": "2022-09-04T14:40:03.574074Z",
"structure_string": "Mg3 Ta6 Fe4 O24\n1.0\n7.038000 0.000000 0.000000\n-1.799121 8.062526 0.000000\n-2.340977 -3.460061 9.354780\nMg Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.277400 0.277727 0.793007 Mg\n0.722600 0.722273 0.206993 Mg\n0.777810 0.326818 0.726601 Ta\n0.222190 0.673182 0.273399 Ta\n0.895229 0.913274 0.669865 Ta\n0.407427 0.730989 0.879464 Ta\n0.104771 0.086726 0.330135 Ta\n0.592573 0.269011 0.120536 Ta\n0.379190 0.952582 0.608204 Fe\n0.620810 0.047418 0.391796 Fe\n0.043849 0.207577 0.013028 Fe\n0.956151 0.792423 0.986972 Fe\n0.876060 0.685260 0.580855 O\n0.123940 0.314740 0.419145 O\n0.271558 0.500260 0.758389 O\n0.728442 0.499740 0.241611 O\n0.786078 0.302025 0.538364 O\n0.213922 0.697975 0.461636 O\n0.663566 0.977102 0.578378 O\n0.336434 0.022898 0.421622 O\n0.658640 0.747118 0.010598 O\n0.341360 0.252882 0.989402 O\n0.486375 0.777227 0.273017 O\n0.513625 0.222773 0.726983 O\n0.140461 0.028760 0.646688 O\n0.071809 0.062774 0.136865 O\n0.928191 0.937226 0.863135 O\n0.561912 0.134705 0.237648 O\n0.438088 0.865295 0.762352 O\n0.161273 0.440526 0.165955 O\n0.838727 0.559474 0.834045 O\n0.981902 0.241090 0.818448 O\n0.018098 0.758910 0.181552 O\n0.232144 0.793262 0.979899 O\n0.767856 0.206738 0.020101 O\n0.859539 0.971240 0.353312 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
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"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Ta",
"density": 5.5243085659335405,
"density_atomic": 0.06970240367549746,
"volume": 530.8281787849827,
"volume_molar": 8.63978922166922,
"formula_full": "Mg3 Ta6 Fe4 O24",
"formula_reduced": "Mg3Ta6(FeO6)4",
"formula_anonymous": "A3B4C6D24",
"energy": -332.07010703,
"energy_per_atom": -8.974867757567567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.55810703,
"band_gap": 2.6546,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.214000Z",
"spacegroup": 2
},
{
"id": "mp-1228276",
"created_at": "2022-09-04T14:40:03.580354Z",
"structure_string": "Ba6 Ni2 Sb2 Ru2 O18\n1.0\n2.942898 -5.097249 0.000000\n2.942898 5.097249 0.000000\n0.000000 0.000000 14.542603\nBa Ni Sb Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.590506 Ba\n0.333333 0.666667 0.409494 Ba\n0.333333 0.666667 0.085640 Ba\n0.666667 0.333333 0.914360 Ba\n0.000000 0.000000 0.249273 Ba\n0.000000 0.000000 0.750727 Ba\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.843578 Sb\n0.666667 0.333333 0.156422 Sb\n0.666667 0.333333 0.350694 Ru\n0.333333 0.666667 0.649306 Ru\n0.341266 0.170633 0.086680 O\n0.829367 0.170633 0.086680 O\n0.829367 0.658734 0.086680 O\n0.658734 0.829367 0.913320 O\n0.170633 0.829367 0.913320 O\n0.170633 0.341266 0.913320 O\n0.658008 0.829004 0.580702 O\n0.170996 0.829004 0.580702 O\n0.170996 0.341992 0.580702 O\n0.341992 0.170996 0.419298 O\n0.829004 0.170996 0.419298 O\n0.829004 0.658008 0.419298 O\n0.965297 0.482648 0.253115 O\n0.517352 0.482648 0.253115 O\n0.517352 0.034703 0.253115 O\n0.034703 0.517352 0.746885 O\n0.482648 0.517352 0.746885 O\n0.482648 0.965297 0.746885 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Ni",
"Sb",
"Ru",
"O"
],
"chemical_system": "Ba-Ni-O-Ru-Sb",
"density": 6.374999969119126,
"density_atomic": 0.06876034569408117,
"volume": 436.297981011785,
"volume_molar": 8.75815951652259,
"formula_full": "Ba6 Ni2 Sb2 Ru2 O18",
"formula_reduced": "Ba3NiSbRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -207.87998382,
"energy_per_atom": -6.9293327940000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.43198382,
"band_gap": 0.5658000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9987107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.179000Z",
"spacegroup": 164
}
]
}