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{
"id": "mp-689981",
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"structure_string": "Mn4 P4 O16\n1.0\n5.623529 0.000000 0.000000\n1.457614 6.160197 0.000000\n1.729586 1.900140 9.362805\nMn P O\n4 4 16\ndirect\n0.871031 0.394817 0.326160 Mn\n0.725524 0.324426 0.921525 Mn\n0.128969 0.605183 0.673840 Mn\n0.274476 0.675574 0.078475 Mn\n0.184658 0.199220 0.049062 P\n0.684396 0.667669 0.585122 P\n0.815342 0.800780 0.950938 P\n0.315604 0.332331 0.414878 P\n0.100699 0.231786 0.901146 O\n0.378969 0.350755 0.039668 O\n0.412552 0.742415 0.645055 O\n0.621031 0.649245 0.960332 O\n0.847070 0.836536 0.574230 O\n0.587448 0.257585 0.354945 O\n0.950145 0.290310 0.143984 O\n0.182895 0.530448 0.301892 O\n0.305771 0.960072 0.108862 O\n0.152930 0.163464 0.425770 O\n0.694229 0.039928 0.891138 O\n0.817105 0.469552 0.698108 O\n0.049855 0.709690 0.856016 O\n0.697881 0.601201 0.440493 O\n0.302119 0.398799 0.559507 O\n0.899301 0.768214 0.098854 O\n",
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{
"id": "mp-1205576",
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"structure_string": "Ba2 Nd1 U1 O6\n1.0\n-4.489869 -4.489869 0.000000\n-4.489869 0.000000 -4.489869\n0.000000 -4.489869 -4.489869\nBa Nd U O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 U\n0.739996 0.739996 0.260004 O\n0.260004 0.260004 0.739996 O\n0.739996 0.260004 0.739996 O\n0.260004 0.739996 0.260004 O\n0.260004 0.739996 0.739996 O\n0.739996 0.260004 0.260004 O\n",
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"formula_full": "Ba2 Nd1 U1 O6",
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"energy": -85.17463295,
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"updated_at": "2021-11-28T01:34:53.386000Z",
"spacegroup": 225
},
{
"id": "mp-768426",
"created_at": "2022-09-04T14:40:22.898268Z",
"structure_string": "Ba8 Y4 I28\n1.0\n15.266483 0.000000 0.000000\n0.000000 9.454081 0.000000\n0.000000 9.077275 15.233678\nBa Y I\n8 4 28\ndirect\n0.269064 0.849111 0.455723 Ba\n0.293453 0.438659 0.748085 Ba\n0.793453 0.561341 0.751915 Ba\n0.230936 0.849111 0.955723 Ba\n0.769064 0.150889 0.044277 Ba\n0.206547 0.438659 0.248085 Ba\n0.706547 0.561341 0.251915 Ba\n0.730936 0.150889 0.544277 Ba\n0.695433 0.935560 0.335100 Y\n0.804567 0.935560 0.835100 Y\n0.195433 0.064440 0.164900 Y\n0.304567 0.064440 0.664900 Y\n0.587795 0.942960 0.189213 I\n0.849646 0.844300 0.259993 I\n0.262910 0.720588 0.306851 I\n0.413304 0.841940 0.618643 I\n0.912205 0.942960 0.689213 I\n0.121885 0.653394 0.611948 I\n0.782144 0.817932 0.514449 I\n0.372237 0.428603 0.567662 I\n0.650354 0.844300 0.759993 I\n0.237090 0.720588 0.806851 I\n0.872237 0.571397 0.932338 I\n0.282144 0.182068 0.985551 I\n0.621885 0.346606 0.888052 I\n0.086696 0.841940 0.118643 I\n0.913304 0.158060 0.881357 I\n0.378115 0.653394 0.111948 I\n0.717856 0.817932 0.014449 I\n0.127763 0.428603 0.067662 I\n0.762910 0.279412 0.193149 I\n0.349646 0.155700 0.240007 I\n0.627763 0.571397 0.432338 I\n0.217856 0.182068 0.485551 I\n0.878115 0.346606 0.388052 I\n0.087795 0.057040 0.310787 I\n0.586696 0.158060 0.381357 I\n0.737090 0.279412 0.693149 I\n0.150354 0.155700 0.740007 I\n0.412205 0.057040 0.810787 I\n",
"nsites": 40,
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"elements": [
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"density": 3.7819219845910372,
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"formula_full": "Ba8 Y4 I28",
"formula_reduced": "Ba2YI7",
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"energy": -157.74792729,
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"spacegroup": 14
},
{
"id": "mp-1202418",
"created_at": "2022-09-04T14:40:22.903230Z",
"structure_string": "Ho6 Si26 Os8\n1.0\n8.794647 0.000000 0.000000\n0.000000 8.794647 0.000000\n0.000000 0.000000 8.794647\nHo Si Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Ho\n0.500000 0.250000 0.000000 Ho\n0.750000 0.000000 0.500000 Ho\n0.000000 0.500000 0.250000 Ho\n0.500000 0.750000 0.000000 Ho\n0.250000 0.000000 0.500000 Ho\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.781253 0.362435 0.500000 Si\n0.637565 0.500000 0.781253 Si\n0.500000 0.218747 0.637565 Si\n0.218747 0.637565 0.500000 Si\n0.362435 0.500000 0.218747 Si\n0.500000 0.781253 0.362435 Si\n0.781253 0.637565 0.500000 Si\n0.637565 0.500000 0.218747 Si\n0.218747 0.362435 0.500000 Si\n0.362435 0.500000 0.781253 Si\n0.500000 0.781253 0.637565 Si\n0.500000 0.218747 0.362435 Si\n0.281253 0.000000 0.862435 Si\n0.137565 0.281253 0.000000 Si\n0.000000 0.137565 0.718747 Si\n0.718747 0.000000 0.137565 Si\n0.862435 0.718747 0.000000 Si\n0.000000 0.862435 0.281253 Si\n0.281253 0.000000 0.137565 Si\n0.137565 0.718747 0.000000 Si\n0.718747 0.000000 0.862435 Si\n0.862435 0.281253 0.000000 Si\n0.000000 0.137565 0.281253 Si\n0.000000 0.862435 0.718747 Si\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ho-Os-Si",
"density": 7.913330457142313,
"density_atomic": 0.058803713652604214,
"volume": 680.2291473682893,
"volume_molar": 10.241089186266557,
"formula_full": "Ho6 Si26 Os8",
"formula_reduced": "Ho3Si13Os4",
"formula_anonymous": "A3B4C13",
"energy": -274.8434084,
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"updated_at": "2021-11-28T01:34:52.141000Z",
"spacegroup": 223
},
{
"id": "mp-1194690",
"created_at": "2022-09-04T14:40:22.911410Z",
"structure_string": "Pr4 Mg4 Al28 Fe8\n1.0\n0.000000 0.000000 4.012298\n12.970779 0.000000 0.000000\n0.000000 14.507416 0.000000\nPr Mg Al Fe\n4 4 28 8\ndirect\n0.000000 0.839646 0.180675 Pr\n0.000000 0.160354 0.819325 Pr\n0.000000 0.339646 0.319325 Pr\n0.000000 0.660354 0.680675 Pr\n0.000000 0.831959 0.452230 Mg\n0.000000 0.168041 0.547770 Mg\n0.000000 0.331959 0.047770 Mg\n0.000000 0.668041 0.952230 Mg\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.834818 0.005604 Al\n0.500000 0.165182 0.994396 Al\n0.500000 0.334818 0.494396 Al\n0.500000 0.665182 0.505604 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.524798 0.366636 Al\n0.500000 0.475202 0.633364 Al\n0.500000 0.024798 0.133364 Al\n0.500000 0.975202 0.866636 Al\n0.500000 0.657190 0.120277 Al\n0.500000 0.342810 0.879723 Al\n0.500000 0.157190 0.379723 Al\n0.500000 0.842810 0.620277 Al\n0.000000 0.593491 0.245015 Al\n0.000000 0.406509 0.754985 Al\n0.000000 0.093491 0.254985 Al\n0.000000 0.906509 0.745015 Al\n0.500000 0.729033 0.326403 Al\n0.500000 0.270967 0.673597 Al\n0.500000 0.229033 0.173597 Al\n0.500000 0.770967 0.826403 Al\n0.500000 0.951778 0.321833 Al\n0.500000 0.048222 0.678167 Al\n0.500000 0.451778 0.178167 Al\n0.500000 0.548222 0.821833 Al\n0.000000 0.639394 0.399217 Fe\n0.000000 0.360606 0.600783 Fe\n0.000000 0.139394 0.100783 Fe\n0.000000 0.860606 0.899217 Fe\n0.000000 0.533859 0.091502 Fe\n0.000000 0.466141 0.908498 Fe\n0.000000 0.033859 0.408498 Fe\n0.000000 0.966141 0.591502 Fe\n",
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"elements": [
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],
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"density": 4.097646453468983,
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"volume": 755.0040924308863,
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"formula_full": "Pr4 Mg4 Al28 Fe8",
"formula_reduced": "PrMgAl7Fe2",
"formula_anonymous": "ABC2D7",
"energy": -213.73948583,
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"spacegroup": 55
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{
"id": "mp-1174473",
"created_at": "2022-09-04T14:40:22.914738Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.036979 0.000000 0.000000\n0.826612 6.590149 0.000000\n1.755330 0.373341 7.627184\nLi Mn Co O\n8 2 4 14\ndirect\n0.717529 0.081149 0.569948 Li\n0.435027 0.634401 0.155639 Li\n0.282471 0.918851 0.430052 Li\n0.000000 0.500000 0.000000 Li\n0.852514 0.776735 0.297451 Li\n0.564973 0.365599 0.844361 Li\n0.147486 0.223265 0.702549 Li\n0.500000 0.500000 0.500000 Li\n0.786237 0.928525 0.927790 Mn\n0.213763 0.071475 0.072210 Mn\n0.940782 0.632621 0.639566 Co\n0.629250 0.220314 0.229594 Co\n0.370750 0.779686 0.770406 Co\n0.059218 0.367379 0.360434 Co\n0.024008 0.926161 0.699352 O\n0.767955 0.482266 0.248837 O\n0.607645 0.787020 0.554175 O\n0.324066 0.332093 0.104925 O\n0.166328 0.635019 0.398136 O\n0.901191 0.188065 0.976077 O\n0.469328 0.061413 0.842151 O\n0.392355 0.212980 0.445825 O\n0.098809 0.811935 0.023923 O\n0.975992 0.073839 0.300648 O\n0.675934 0.667907 0.895075 O\n0.530672 0.938587 0.157849 O\n0.232045 0.517734 0.751163 O\n0.833672 0.364981 0.601864 O\n",
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{
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"structure_string": "Na16 Hg8 S16\n1.0\n7.486832 0.000000 0.000000\n0.000000 7.543367 0.000000\n0.000000 0.000000 18.352759\nNa Hg S\n16 8 16\ndirect\n0.503323 0.728768 0.554652 Na\n0.003323 0.271232 0.945348 Na\n0.996677 0.228768 0.445348 Na\n0.496677 0.771232 0.054652 Na\n0.496677 0.271232 0.445348 Na\n0.996677 0.728768 0.054652 Na\n0.003323 0.771232 0.554652 Na\n0.503323 0.228768 0.945348 Na\n0.831907 0.545526 0.696233 Na\n0.331907 0.454474 0.803767 Na\n0.668093 0.045526 0.303767 Na\n0.168093 0.954474 0.196233 Na\n0.168093 0.454474 0.303767 Na\n0.668093 0.545526 0.196233 Na\n0.331907 0.954474 0.696233 Na\n0.831907 0.045526 0.803767 Na\n0.272969 0.349028 0.110863 Hg\n0.772969 0.650972 0.389137 Hg\n0.227031 0.849028 0.889137 Hg\n0.727031 0.650972 0.889137 Hg\n0.227031 0.349028 0.610863 Hg\n0.772969 0.150972 0.110863 Hg\n0.272969 0.849028 0.389137 Hg\n0.727031 0.150972 0.610863 Hg\n0.697418 0.888045 0.678775 S\n0.302582 0.611955 0.178775 S\n0.802582 0.388045 0.321225 S\n0.802582 0.888045 0.178775 S\n0.197418 0.111955 0.821225 S\n0.302582 0.111955 0.321225 S\n0.697418 0.388045 0.821225 S\n0.197418 0.611955 0.678775 S\n0.255596 0.076830 0.549093 S\n0.755596 0.923170 0.950907 S\n0.244404 0.576830 0.450907 S\n0.744404 0.423170 0.049093 S\n0.744404 0.923170 0.450907 S\n0.244404 0.076830 0.049093 S\n0.755596 0.423170 0.549093 S\n0.255596 0.576830 0.950907 S\n",
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"formula_full": "Na16 Hg8 S16",
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"energy": -128.23698823,
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{
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