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{
"id": "mp-1213476",
"created_at": "2022-09-04T14:40:03.986608Z",
"structure_string": "Er12 Ga60 Ru16\n1.0\n8.792456 0.000000 0.000000\n0.000000 9.635371 0.000000\n0.000000 0.000000 17.818506\nEr Ga Ru\n12 60 16\ndirect\n0.375853 0.250000 0.167790 Er\n0.624147 0.750000 0.832210 Er\n0.124147 0.750000 0.667790 Er\n0.875853 0.250000 0.332210 Er\n0.375301 0.250000 0.748341 Er\n0.624699 0.750000 0.251659 Er\n0.124699 0.750000 0.248341 Er\n0.875301 0.250000 0.751659 Er\n0.125572 0.250000 0.524247 Er\n0.874428 0.750000 0.475753 Er\n0.374428 0.750000 0.024247 Er\n0.625572 0.250000 0.975753 Er\n0.126594 0.060848 0.252827 Ga\n0.873406 0.939152 0.747173 Ga\n0.373406 0.939152 0.752827 Ga\n0.873406 0.560848 0.747173 Ga\n0.626594 0.060848 0.247173 Ga\n0.126594 0.439152 0.252827 Ga\n0.626594 0.439152 0.247173 Ga\n0.373406 0.560848 0.752827 Ga\n0.007350 0.250000 0.168819 Ga\n0.992650 0.750000 0.831181 Ga\n0.492650 0.750000 0.668819 Ga\n0.507350 0.250000 0.331181 Ga\n0.133190 0.250000 0.041766 Ga\n0.866810 0.750000 0.958234 Ga\n0.366810 0.750000 0.541766 Ga\n0.633190 0.250000 0.458234 Ga\n0.374446 0.577636 0.331410 Ga\n0.625554 0.422364 0.668590 Ga\n0.125554 0.422364 0.831410 Ga\n0.625554 0.077636 0.668590 Ga\n0.874446 0.577636 0.168590 Ga\n0.374446 0.922364 0.331410 Ga\n0.874446 0.922364 0.168590 Ga\n0.125554 0.077636 0.831410 Ga\n0.220943 0.250000 0.359267 Ga\n0.779057 0.750000 0.640733 Ga\n0.279057 0.750000 0.859267 Ga\n0.720943 0.250000 0.140733 Ga\n0.124142 0.087352 0.671925 Ga\n0.875858 0.912648 0.328075 Ga\n0.375858 0.912648 0.171925 Ga\n0.875858 0.587352 0.328075 Ga\n0.624142 0.087352 0.828075 Ga\n0.124142 0.412648 0.671925 Ga\n0.624142 0.412648 0.828075 Ga\n0.375858 0.587352 0.171925 Ga\n0.377320 0.061538 0.465389 Ga\n0.622680 0.938462 0.534611 Ga\n0.122680 0.938462 0.965389 Ga\n0.622680 0.561538 0.534611 Ga\n0.877320 0.061538 0.034611 Ga\n0.377320 0.438462 0.465389 Ga\n0.877320 0.438462 0.034611 Ga\n0.122680 0.561538 0.965389 Ga\n0.450815 0.250000 0.577595 Ga\n0.549185 0.750000 0.422405 Ga\n0.049185 0.750000 0.077595 Ga\n0.950815 0.250000 0.922405 Ga\n0.304629 0.250000 0.918078 Ga\n0.695371 0.750000 0.081922 Ga\n0.195371 0.750000 0.418078 Ga\n0.804629 0.250000 0.581922 Ga\n0.373962 0.069233 0.032923 Ga\n0.626038 0.930767 0.967077 Ga\n0.126038 0.930767 0.532923 Ga\n0.626038 0.569233 0.967077 Ga\n0.873962 0.069233 0.467077 Ga\n0.373962 0.430767 0.032923 Ga\n0.873962 0.430767 0.467077 Ga\n0.126038 0.569233 0.532923 Ga\n0.117417 0.003751 0.390348 Ru\n0.882583 0.996249 0.609652 Ru\n0.382583 0.996249 0.890348 Ru\n0.882583 0.503751 0.609652 Ru\n0.617417 0.003751 0.109652 Ru\n0.117417 0.496249 0.390348 Ru\n0.617417 0.496249 0.109652 Ru\n0.382583 0.503751 0.890348 Ru\n0.130300 0.004788 0.113468 Ru\n0.869700 0.995212 0.886532 Ru\n0.369700 0.995212 0.613468 Ru\n0.869700 0.504788 0.886532 Ru\n0.630300 0.004788 0.386532 Ru\n0.130300 0.495212 0.113468 Ru\n0.630300 0.495212 0.386532 Ru\n0.369700 0.504788 0.613468 Ru\n",
"nsites": 88,
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"elements": [
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"volume": 1509.5584469482678,
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"formula_full": "Er12 Ga60 Ru16",
"formula_reduced": "Er3Ga15Ru4",
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"energy": -429.73844839,
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"updated_at": "2021-11-28T01:34:46.716000Z",
"spacegroup": 62
},
{
"id": "mp-863651",
"created_at": "2022-09-04T14:40:04.022493Z",
"structure_string": "Ho2 Cd1 In1\n1.0\n0.000000 3.737964 3.737964\n3.737964 0.000000 3.737964\n3.737964 3.737964 0.000000\nHo Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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],
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"density": 8.856025139102513,
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"volume": 104.45646848196257,
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"formula_full": "Ho2 Cd1 In1",
"formula_reduced": "Ho2CdIn",
"formula_anonymous": "ABC2",
"energy": -14.43082385,
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"updated_at": "2021-11-28T01:34:44.912000Z",
"spacegroup": 225
},
{
"id": "mp-666011",
"created_at": "2022-09-04T14:40:05.891585Z",
"structure_string": "K2 Co1 Se2 O6\n1.0\n5.586710 0.000000 0.000000\n-2.787562 4.868709 0.000000\n-0.014260 -3.179544 6.300505\nK Co Se O\n2 1 2 6\ndirect\n0.388952 0.194915 0.416717 K\n0.611048 0.805085 0.583283 K\n0.000000 0.000000 0.000000 Co\n0.736871 0.367775 0.894104 Se\n0.263129 0.632225 0.105896 Se\n0.022871 0.271028 0.224168 O\n0.977129 0.728972 0.775832 O\n0.975356 0.243014 0.780615 O\n0.024644 0.756986 0.219385 O\n0.510390 0.756184 0.221111 O\n0.489610 0.243816 0.778889 O\n",
"nsites": 11,
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"elements": [
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"Se",
"O"
],
"chemical_system": "Co-K-O-Se",
"density": 3.7890632538484685,
"density_atomic": 0.06418704444423774,
"volume": 171.374147154512,
"volume_molar": 9.382174879903861,
"formula_full": "K2 Co1 Se2 O6",
"formula_reduced": "K2Co(SeO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -41.5876984,
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"updated_at": "2021-11-28T01:34:46.325000Z",
"spacegroup": 2
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{
"id": "mp-1175557",
"created_at": "2022-09-04T14:40:03.684473Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.909978 0.000000 0.000000\n-1.664128 -6.228943 0.000000\n-1.876381 0.306047 -7.659391\nLi Mn Co O\n9 2 5 16\ndirect\n0.119819 0.621346 0.880248 Li\n0.747822 0.252679 0.756411 Li\n0.999754 0.499947 0.501448 Li\n0.622039 0.122381 0.377254 Li\n0.872411 0.384120 0.113648 Li\n0.501857 0.998238 0.995539 Li\n0.384089 0.873896 0.630236 Li\n0.250097 0.749624 0.246390 Li\n0.626686 0.624027 0.876381 Li\n0.995038 0.996457 0.998116 Mn\n0.498050 0.500440 0.503220 Mn\n0.252769 0.253388 0.752864 Co\n0.866540 0.874900 0.631432 Co\n0.126440 0.124962 0.374060 Co\n0.752913 0.746145 0.244296 Co\n0.380283 0.375071 0.120152 Co\n0.943353 0.705803 0.061038 O\n0.538662 0.309927 0.927111 O\n0.805561 0.575210 0.669725 O\n0.431127 0.197248 0.550792 O\n0.665661 0.449277 0.316962 O\n0.303949 0.077292 0.175456 O\n0.160606 0.948275 0.819160 O\n0.047742 0.829065 0.423215 O\n0.326432 0.543697 0.672507 O\n0.953598 0.172111 0.573643 O\n0.194584 0.422384 0.325120 O\n0.834983 0.049482 0.180794 O\n0.071828 0.305257 0.948431 O\n0.704242 0.942032 0.823006 O\n0.570185 0.801703 0.449155 O\n0.450886 0.673613 0.082185 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.257883883652637,
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"volume": 281.9645182084248,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"spacegroup": 1
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{
"id": "mp-866207",
"created_at": "2022-09-04T14:40:03.706654Z",
"structure_string": "Lu1 Cd1 Pd2\n1.0\n0.000000 3.353809 3.353809\n3.353809 0.000000 3.353809\n3.353809 3.353809 0.000000\nLu Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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"density": 11.009394644165635,
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"formula_full": "Lu1 Cd1 Pd2",
"formula_reduced": "LuCdPd2",
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"spacegroup": 225
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{
"id": "mp-1186336",
"created_at": "2022-09-04T14:40:03.714803Z",
"structure_string": "Nd1 Y1 Zn2\n1.0\n0.000000 3.644047 3.644047\n3.644047 0.000000 3.644047\n3.644047 3.644047 0.000000\nNd Y Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
"id": "mp-1205780",
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"structure_string": "Er7 Te2 Pt2\n1.0\n-1.972151 4.796644 7.778258\n1.972151 -4.796644 7.778258\n1.972151 4.796644 -7.778258\nEr Te Pt\n7 2 2\ndirect\n0.715236 0.130760 0.584476 Er\n0.453716 0.869240 0.584476 Er\n0.693234 0.315917 0.377318 Er\n0.061401 0.684083 0.377318 Er\n0.087744 0.355613 0.732130 Er\n0.376517 0.644387 0.732130 Er\n0.999970 0.000000 0.999970 Er\n0.737093 0.500000 0.237093 Te\n0.337535 0.000000 0.337535 Te\n0.311087 0.237740 0.073347 Pt\n0.835607 0.762260 0.073347 Pt\n",
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{
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"structure_string": "Na12 Cr4 B8 O24\n1.0\n9.213725 0.000000 0.000000\n0.000000 5.523755 0.000000\n0.000000 4.734506 10.391592\nNa Cr B O\n12 4 8 24\ndirect\n0.938992 0.506518 0.363945 Na\n0.630614 0.445507 0.375113 Na\n0.955711 0.942971 0.876607 Na\n0.130614 0.554493 0.124887 Na\n0.455711 0.057029 0.623393 Na\n0.438992 0.493482 0.136055 Na\n0.561008 0.506518 0.863945 Na\n0.544289 0.942971 0.376607 Na\n0.869386 0.445507 0.875113 Na\n0.044289 0.057029 0.123393 Na\n0.369386 0.554493 0.624887 Na\n0.061008 0.493482 0.636055 Na\n0.285403 0.028282 0.877088 Cr\n0.785403 0.971718 0.622912 Cr\n0.214597 0.028282 0.377088 Cr\n0.714597 0.971718 0.122912 Cr\n0.296714 0.457405 0.383420 B\n0.635116 0.969672 0.864185 B\n0.796714 0.542595 0.116580 B\n0.135116 0.030328 0.635815 B\n0.864884 0.969672 0.364185 B\n0.203286 0.457405 0.883420 B\n0.364884 0.030328 0.135815 B\n0.703286 0.542595 0.616580 B\n0.311602 0.883965 0.071253 O\n0.671333 0.323279 0.593568 O\n0.898816 0.741561 0.103991 O\n0.236201 0.156049 0.685160 O\n0.661676 0.598057 0.152811 O\n0.161676 0.401943 0.347189 O\n0.989523 0.070241 0.652553 O\n0.489523 0.929759 0.847447 O\n0.736201 0.843951 0.814840 O\n0.398816 0.258439 0.396009 O\n0.811602 0.116035 0.428747 O\n0.171333 0.676721 0.906432 O\n0.828667 0.323279 0.093568 O\n0.188398 0.883965 0.571253 O\n0.601184 0.741561 0.603991 O\n0.263799 0.156049 0.185160 O\n0.510477 0.070241 0.152553 O\n0.010477 0.929759 0.347447 O\n0.838324 0.598057 0.652811 O\n0.338324 0.401943 0.847189 O\n0.763799 0.843951 0.314840 O\n0.101184 0.258439 0.896009 O\n0.328667 0.676721 0.406432 O\n0.688398 0.116035 0.928747 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:03.852381Z",
"structure_string": "Mg1 Al2 H4 Pb2 O4 F6\n1.0\n7.442135 -0.326249 -1.532511\n-2.732337 7.096492 -0.393866\n0.248490 -0.176079 4.821068\nMg Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Mg\n0.158890 0.671892 0.152714 Al\n0.841110 0.328108 0.847286 Al\n0.158107 0.499434 0.662637 H\n0.841893 0.500566 0.337363 H\n0.106457 0.835099 0.765704 H\n0.893543 0.164901 0.234296 H\n0.741481 0.777464 0.921617 Pb\n0.258519 0.222536 0.078383 Pb\n0.099753 0.482921 0.833052 O\n0.900247 0.517079 0.166948 O\n0.079821 0.845459 0.958838 O\n0.920179 0.154541 0.041162 O\n0.222594 0.847480 0.490228 F\n0.777406 0.152520 0.509773 F\n0.257642 0.533974 0.373461 F\n0.742358 0.466026 0.626539 F\n0.415016 0.827165 0.129198 F\n0.584984 0.172835 0.870802 F\n",
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"elements": [
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"H",
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"F"
],
"chemical_system": "Al-F-H-Mg-O-Pb",
"density": 4.4493707027902145,
"density_atomic": 0.07545711576005287,
"volume": 251.79865157340978,
"volume_molar": 7.980878541859311,
"formula_full": "Mg1 Al2 H4 Pb2 O4 F6",
"formula_reduced": "MgAl2H4Pb2(O2F3)2",
"formula_anonymous": "AB2C2D4E4F6",
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -101.23239048,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.369000Z",
"spacegroup": 2
},
{
"id": "mp-772144",
"created_at": "2022-09-04T14:40:03.736260Z",
"structure_string": "Mn5 V1 P6 O24\n1.0\n7.487171 -4.306140 0.000000\n7.487171 4.306140 0.000000\n5.010556 0.000000 7.035261\nMn V P O\n5 1 6 24\ndirect\n0.000258 0.000258 0.000258 Mn\n0.356833 0.356833 0.356833 Mn\n0.500907 0.500907 0.500907 Mn\n0.144181 0.144181 0.144181 Mn\n0.643859 0.643859 0.643859 Mn\n0.856492 0.856492 0.856492 V\n0.457625 0.750191 0.041265 P\n0.750191 0.041265 0.457625 P\n0.041265 0.457625 0.750191 P\n0.959029 0.540584 0.251127 P\n0.251127 0.959029 0.540584 P\n0.540584 0.251127 0.959029 P\n0.695408 0.884054 0.486219 O\n0.884054 0.486219 0.695408 O\n0.486219 0.695408 0.884054 O\n0.262766 0.915422 0.057763 O\n0.617978 0.812312 0.000165 O\n0.448028 0.586044 0.236056 O\n0.915422 0.057763 0.262766 O\n0.586044 0.236056 0.448028 O\n0.988446 0.382243 0.196218 O\n0.236056 0.448028 0.586044 O\n0.938428 0.737326 0.083744 O\n0.196218 0.988446 0.382243 O\n0.812312 0.000165 0.617978 O\n0.057763 0.262766 0.915422 O\n0.762240 0.559044 0.413032 O\n0.000165 0.617978 0.812312 O\n0.413032 0.762240 0.559044 O\n0.083744 0.938428 0.737326 O\n0.559044 0.413032 0.762240 O\n0.382243 0.196218 0.988446 O\n0.737326 0.083744 0.938428 O\n0.513710 0.304248 0.116777 O\n0.116777 0.513710 0.304248 O\n0.304248 0.116777 0.513710 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P-V",
"density": 3.2777749452518883,
"density_atomic": 0.07935721054878979,
"volume": 453.64497757726446,
"volume_molar": 7.588649750103696,
"formula_full": "Mn5 V1 P6 O24",
"formula_reduced": "Mn5V(PO4)6",
"formula_anonymous": "AB5C6D24",
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"energy_per_atom": -8.183776159166667,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -268.08794173,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.636000Z",
"spacegroup": 146
},
{
"id": "mp-865904",
"created_at": "2022-09-04T14:40:03.741932Z",
"structure_string": "Be1 Si1 Ir2\n1.0\n0.000000 2.893474 2.893474\n2.893474 0.000000 2.893474\n2.893474 2.893474 0.000000\nBe Si Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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"Si",
"Ir"
],
"chemical_system": "Be-Ir-Si",
"density": 14.447429052849703,
"density_atomic": 0.08256029629245402,
"volume": 48.449438527095,
"volume_molar": 7.294233463828329,
"formula_full": "Be1 Si1 Ir2",
"formula_reduced": "BeSiIr2",
"formula_anonymous": "ABC2",
"energy": -29.49403811,
"energy_per_atom": -7.3735095275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -29.49403811,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012556,
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"updated_at": "2021-11-28T01:34:47.267000Z",
"spacegroup": 225
}
]
}