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{
"id": "mp-1113344",
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{
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"structure_string": "Na6 Li2 Cu2 P2 C2 O14\n1.0\n6.435693 0.000000 0.000000\n0.000000 5.159264 0.000000\n0.000000 0.076255 9.878658\nNa Li Cu P C O\n6 2 2 2 2 14\ndirect\n0.750000 0.228778 0.911234 Na\n0.016666 0.756529 0.759966 Na\n0.483334 0.756529 0.759966 Na\n0.516666 0.243471 0.240034 Na\n0.983334 0.243471 0.240034 Na\n0.250000 0.771222 0.088766 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.250000 0.280013 0.665326 Cu\n0.750000 0.719987 0.334674 Cu\n0.750000 0.343641 0.592165 P\n0.250000 0.656359 0.407835 P\n0.250000 0.267902 0.953639 C\n0.750000 0.732098 0.046361 C\n0.750000 0.733580 0.913796 O\n0.250000 0.489549 0.889162 O\n0.250000 0.049474 0.889142 O\n0.944013 0.229244 0.669474 O\n0.555987 0.229244 0.669474 O\n0.250000 0.778294 0.553174 O\n0.750000 0.642177 0.592444 O\n0.250000 0.357823 0.407556 O\n0.750000 0.221706 0.446826 O\n0.055987 0.770756 0.330526 O\n0.444013 0.770756 0.330526 O\n0.750000 0.950526 0.110858 O\n0.750000 0.510451 0.110838 O\n0.250000 0.266420 0.086204 O\n",
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"spacegroup": 11
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{
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"structure_string": "Nd1 Fe10 Si2\n1.0\n0.000000 0.000000 4.727952\n-4.193099 4.225713 2.363976\n-4.193099 -4.225713 -2.363976\nNd Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.637586 0.362414 0.637586 Fe\n0.362414 0.637586 0.362414 Fe\n0.000000 0.356177 0.356177 Fe\n0.000000 0.643823 0.643823 Fe\n0.500000 0.784480 0.784480 Fe\n0.500000 0.215520 0.215520 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.742044 0.757956 0.242044 Si\n0.257956 0.242044 0.757956 Si\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Fe-Nd-Si",
"density": 7.520977814458113,
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"volume": 167.54758341061103,
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"formula_full": "Nd1 Fe10 Si2",
"formula_reduced": "Nd(Fe5Si)2",
"formula_anonymous": "AB2C10",
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"spacegroup": 71
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{
"id": "mp-1595",
"created_at": "2022-09-04T14:46:57.772425Z",
"structure_string": "Nb2 O5\n1.0\n1.936365 6.546535 0.000000\n-1.936365 6.546535 0.000000\n0.000000 0.053620 4.060592\nNb O\n2 5\ndirect\n0.146160 0.146160 0.932784 Nb\n0.853840 0.853840 0.067216 Nb\n0.147583 0.147583 0.489366 O\n0.852417 0.852417 0.510634 O\n0.000000 0.000000 0.000000 O\n0.314967 0.314967 0.003085 O\n0.685033 0.685033 0.996915 O\n",
"nsites": 7,
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"volume": 102.9480366654274,
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{
"id": "mp-1200073",
"created_at": "2022-09-04T14:46:57.775571Z",
"structure_string": "Lu6 Co18 P12\n1.0\n3.646045 0.000000 0.000000\n0.000000 10.455041 0.000000\n0.000000 0.000000 12.042128\nLu Co P\n6 18 12\ndirect\n0.000000 0.500000 0.522618 Lu\n0.500000 0.000000 0.477382 Lu\n0.500000 0.819142 0.206219 Lu\n0.500000 0.180858 0.206219 Lu\n0.000000 0.680858 0.793781 Lu\n0.000000 0.319142 0.793781 Lu\n0.500000 0.500000 0.160181 Co\n0.000000 0.000000 0.839819 Co\n0.500000 0.500000 0.703557 Co\n0.000000 0.000000 0.296443 Co\n0.000000 0.500000 0.987499 Co\n0.500000 0.000000 0.012501 Co\n0.500000 0.332993 0.994791 Co\n0.500000 0.667007 0.994791 Co\n0.000000 0.167007 0.005209 Co\n0.000000 0.832993 0.005209 Co\n0.500000 0.297312 0.431051 Co\n0.500000 0.702688 0.431051 Co\n0.000000 0.202688 0.568949 Co\n0.000000 0.797312 0.568949 Co\n0.500000 0.877793 0.708927 Co\n0.500000 0.122207 0.708927 Co\n0.000000 0.622207 0.291073 Co\n0.000000 0.377793 0.291073 Co\n0.500000 0.500000 0.882666 P\n0.000000 0.000000 0.117334 P\n0.500000 0.500000 0.346072 P\n0.000000 0.000000 0.653928 P\n0.500000 0.312822 0.616874 P\n0.500000 0.687178 0.616874 P\n0.000000 0.187178 0.383126 P\n0.000000 0.812822 0.383126 P\n0.500000 0.845957 0.891262 P\n0.500000 0.154043 0.891262 P\n0.000000 0.654043 0.108738 P\n0.000000 0.345957 0.108738 P\n",
"nsites": 36,
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"elements": [
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"density": 8.979448747535274,
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"formula_full": "Lu6 Co18 P12",
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{
"id": "mp-1187470",
"created_at": "2022-09-04T14:46:57.777562Z",
"structure_string": "Ti1 Cr1 Tc2\n1.0\n0.000000 3.040004 3.040004\n3.040004 0.000000 3.040004\n3.040004 3.040004 0.000000\nTi Cr Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Cr\n0.250000 0.250000 0.250000 Tc\n0.750000 0.750000 0.750000 Tc\n",
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"formula_full": "Ti1 Cr1 Tc2",
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{
"id": "mp-1094552",
"created_at": "2022-09-04T14:46:57.777901Z",
"structure_string": "Mg3 Sb3\n1.0\n2.869265 -4.725637 0.000000\n2.869265 4.725637 0.000000\n0.000000 0.000000 5.723453\nMg Sb\n3 3\ndirect\n0.340957 0.340957 0.000000 Mg\n0.183172 0.828291 0.500000 Mg\n0.828291 0.183172 0.500000 Mg\n0.697233 0.015364 0.000000 Sb\n0.015364 0.697233 0.000000 Sb\n0.435053 0.435053 0.500000 Sb\n",
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{
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"structure_string": "Tl8 Te4 S12\n1.0\n6.238830 0.000000 0.000000\n0.000000 8.818751 0.000000\n0.000000 0.000000 13.394136\nTl Te S\n8 4 12\ndirect\n0.235690 0.342618 0.579216 Tl\n0.764310 0.657382 0.079216 Tl\n0.264310 0.842618 0.920784 Tl\n0.735690 0.157382 0.420784 Tl\n0.735690 0.157382 0.079216 Tl\n0.235690 0.342618 0.920784 Tl\n0.764310 0.657382 0.420784 Tl\n0.264310 0.842618 0.579216 Tl\n0.714587 0.073492 0.750000 Te\n0.785413 0.573492 0.750000 Te\n0.214587 0.426508 0.250000 Te\n0.285413 0.926508 0.250000 Te\n0.781907 0.912779 0.891194 S\n0.281907 0.587221 0.108806 S\n0.718093 0.412779 0.608806 S\n0.218093 0.087221 0.391194 S\n0.218093 0.087221 0.108806 S\n0.718093 0.412779 0.891194 S\n0.281907 0.587221 0.391194 S\n0.327964 0.078896 0.750000 S\n0.672036 0.921104 0.250000 S\n0.172036 0.578896 0.750000 S\n0.827964 0.421104 0.250000 S\n0.781907 0.912779 0.608806 S\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:37:49.160000Z",
"spacegroup": 2
},
{
"id": "mp-639874",
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"elements": [
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"updated_at": "2021-11-28T01:37:48.947000Z",
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}
]
}