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{
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{
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"structure_string": "Ho4 Ni13 C4\n1.0\n5.829524 -5.957797 0.000000\n5.829524 5.957797 0.000000\n0.000000 0.000000 3.835364\nHo Ni C\n4 13 4\ndirect\n0.348695 0.348695 0.500000 Ho\n0.651305 0.651305 0.500000 Ho\n0.813141 0.186859 0.500000 Ho\n0.186859 0.813141 0.500000 Ho\n0.000000 0.000000 0.000000 Ni\n0.215699 0.569576 0.000000 Ni\n0.784301 0.430424 0.000000 Ni\n0.430424 0.784301 0.000000 Ni\n0.569576 0.215699 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.074692 0.291381 0.000000 Ni\n0.925308 0.708619 0.000000 Ni\n0.708619 0.925308 0.000000 Ni\n0.291381 0.074692 0.000000 Ni\n0.123985 0.123985 0.500000 Ni\n0.876015 0.876015 0.500000 Ni\n0.443238 0.556762 0.000000 C\n0.556762 0.443238 0.000000 C\n0.000000 0.500000 0.000000 C\n0.500000 0.000000 0.000000 C\n",
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"elements": [
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"density": 9.167289068074771,
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{
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"structure_string": "Mg10 Si12\n1.0\n4.736973 0.000000 0.000000\n2.223808 5.208041 0.000000\n2.204529 0.070934 16.503923\nMg Si\n10 12\ndirect\n0.079288 0.615640 0.050750 Mg\n0.914713 0.427411 0.356503 Mg\n0.421750 0.225805 0.684395 Mg\n0.359347 0.883893 0.343276 Mg\n0.907012 0.860659 0.227234 Mg\n0.236282 0.433026 0.862601 Mg\n0.204813 0.683076 0.552602 Mg\n0.919871 0.265621 0.538008 Mg\n0.759663 0.213752 0.086202 Mg\n0.555110 0.837348 0.819718 Mg\n0.384746 0.010198 0.979673 Si\n0.657671 0.542745 0.959578 Si\n0.817855 0.928291 0.412825 Si\n0.564541 0.949908 0.550496 Si\n0.874390 0.090731 0.920639 Si\n0.418944 0.891288 0.131069 Si\n0.559492 0.493676 0.226212 Si\n0.725606 0.601892 0.669191 Si\n0.145756 0.731994 0.719918 Si\n0.410492 0.346436 0.431255 Si\n0.170691 0.306686 0.201589 Si\n0.908495 0.163715 0.772763 Si\n",
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{
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"created_at": "2022-09-04T14:41:52.257915Z",
"structure_string": "Ba2 Y2 Co4 O9\n1.0\n0.000991 -3.742252 0.001416\n-7.283030 0.000318 3.985822\n-0.031878 0.003622 -8.794503\nBa Y Co O\n2 2 4 9\ndirect\n0.999197 0.988640 0.494310 Ba\n0.000098 0.489280 0.481604 Ba\n0.000696 0.235876 0.007541 Y\n0.999531 0.773232 0.010445 Y\n0.499933 0.121801 0.252651 Co\n0.499975 0.857691 0.741480 Co\n0.500177 0.602665 0.210827 Co\n0.500221 0.381536 0.759252 Co\n0.499514 0.259577 0.512086 O\n0.499717 0.745433 0.486715 O\n0.500316 0.352460 0.197695 O\n0.499615 0.631822 0.813347 O\n0.499827 0.851880 0.197045 O\n0.500754 0.194155 0.817208 O\n0.000299 0.548002 0.090325 O\n0.999937 0.089520 0.173357 O\n0.000191 0.911431 0.818613 O\n",
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"elements": [
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"formula_full": "Ba2 Y2 Co4 O9",
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{
"id": "mp-1071036",
"created_at": "2022-09-04T14:41:52.258741Z",
"structure_string": "Tb2 Sc2 Sb2\n1.0\n4.356899 0.000000 0.000000\n0.000000 4.356899 0.000000\n0.000000 0.000000 8.189412\nTb Sc Sb\n2 2 2\ndirect\n0.000000 0.500000 0.346547 Tb\n0.500000 0.000000 0.653453 Tb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.734981 Sb\n0.500000 0.000000 0.265019 Sb\n",
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{
"id": "mp-1026789",
"created_at": "2022-09-04T14:41:52.265235Z",
"structure_string": "Li1 Mg14 Sb1\n1.0\n6.369845 0.021884 0.000000\n-3.165970 5.483621 0.000000\n0.000000 0.000000 10.434101\nLi Mg Sb\n1 14 1\ndirect\n0.166362 0.333180 0.125000 Li\n0.167423 0.333711 0.625000 Mg\n0.166639 0.833319 0.625000 Mg\n0.667433 0.332705 0.125000 Mg\n0.666381 0.333943 0.625000 Mg\n0.667433 0.834727 0.125000 Mg\n0.666381 0.832437 0.625000 Mg\n0.333762 0.167934 0.375624 Mg\n0.333762 0.167934 0.874376 Mg\n0.333762 0.665829 0.375624 Mg\n0.333762 0.665829 0.874376 Mg\n0.833173 0.166587 0.375802 Mg\n0.833173 0.166587 0.874198 Mg\n0.831633 0.665817 0.375603 Mg\n0.831633 0.665817 0.874397 Mg\n0.167286 0.833643 0.125000 Sb\n",
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"elements": [
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{
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"structure_string": "Sm2 Cl2 O4\n1.0\n4.260303 0.000000 0.000000\n0.000000 5.060171 0.000000\n0.000000 2.057239 6.220564\nSm Cl O\n2 2 4\ndirect\n0.750000 0.175909 0.167465 Sm\n0.250000 0.824091 0.832535 Sm\n0.250000 0.784057 0.417128 Cl\n0.750000 0.215943 0.582872 Cl\n0.250000 0.234469 0.959452 O\n0.750000 0.765531 0.040548 O\n0.250000 0.384655 0.122719 O\n0.750000 0.615345 0.877281 O\n",
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{
"id": "mp-674492",
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"structure_string": "Na4 U4 O14\n1.0\n7.899641 0.000000 0.000000\n0.000000 6.541280 0.000000\n0.000000 2.429037 6.457966\nNa U O\n4 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.486382 0.493664 Na\n0.000000 0.500000 0.000000 Na\n0.750000 0.513618 0.506336 Na\n0.750000 0.992578 0.034162 U\n0.500000 0.000000 0.500000 U\n0.250000 0.007422 0.965838 U\n0.000000 0.000000 0.500000 U\n0.473952 0.693173 0.589625 O\n0.545078 0.967025 0.825585 O\n0.250000 0.699422 0.086736 O\n0.750000 0.300578 0.913264 O\n0.454922 0.032975 0.174415 O\n0.026048 0.693173 0.589625 O\n0.526048 0.306827 0.410375 O\n0.250000 0.042486 0.618200 O\n0.954922 0.967025 0.825585 O\n0.750000 0.688115 0.134752 O\n0.250000 0.311885 0.865248 O\n0.045078 0.032975 0.174415 O\n0.750000 0.957514 0.381800 O\n0.973952 0.306827 0.410375 O\n",
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{
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"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.171408 0.000000 0.000000\n0.000000 8.274758 0.000000\n0.000000 0.009001 14.304379\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707746 0.990113 Li\n0.500000 0.660711 0.358842 Li\n0.500000 0.635150 0.650388 Li\n0.500000 0.206912 0.491932 Li\n0.500000 0.157708 0.856723 Li\n0.500000 0.132831 0.150786 Li\n0.000000 0.808429 0.179874 Mn\n0.000000 0.365689 0.005470 Mn\n0.000000 0.325934 0.314617 Mn\n0.000000 0.307986 0.679954 Mn\n0.000000 0.862353 0.504341 Fe\n0.000000 0.824306 0.816191 Fe\n0.500000 0.997338 0.666238 B\n0.000000 0.000731 0.998800 B\n0.500000 0.999040 0.334519 B\n0.500000 0.500040 0.166704 B\n0.000000 0.501298 0.500891 B\n0.500000 0.502072 0.833334 B\n0.500000 0.987661 0.431459 O\n0.500000 0.980221 0.763177 O\n0.500000 0.862119 0.608521 O\n0.500000 0.859853 0.280145 O\n0.000000 0.847175 0.958238 O\n0.500000 0.652232 0.124941 O\n0.500000 0.653120 0.790479 O\n0.000000 0.638998 0.444181 O\n0.000000 0.518476 0.597543 O\n0.500000 0.490799 0.930225 O\n0.500000 0.486445 0.263821 O\n0.500000 0.361561 0.111605 O\n0.500000 0.362064 0.779806 O\n0.000000 0.347807 0.460756 O\n0.500000 0.151495 0.626363 O\n0.500000 0.149555 0.291306 O\n0.000000 0.137033 0.941857 O\n0.000000 0.017111 0.095860 O\n",
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{
"id": "mp-1021384",
"created_at": "2022-09-04T14:41:52.300850Z",
"structure_string": "Mg12 Ti2 W2\n1.0\n4.809400 0.000000 0.000000\n0.000000 6.003122 0.000000\n0.000000 0.000000 11.041011\nMg Ti W\n12 2 2\ndirect\n0.000000 0.259477 0.075270 Mg\n0.000000 0.740523 0.075270 Mg\n0.000000 0.000000 0.328205 Mg\n0.500000 0.743793 0.425129 Mg\n0.500000 0.256207 0.425129 Mg\n0.500000 0.000000 0.173069 Mg\n0.000000 0.759477 0.575270 Mg\n0.000000 0.240523 0.575270 Mg\n0.000000 0.500000 0.828205 Mg\n0.500000 0.243793 0.925129 Mg\n0.500000 0.756207 0.925129 Mg\n0.500000 0.500000 0.673069 Mg\n0.000000 0.500000 0.300113 Ti\n0.000000 0.000000 0.800113 Ti\n0.500000 0.500000 0.197815 W\n0.500000 0.000000 0.697815 W\n",
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"formula_full": "Mg12 Ti2 W2",
"formula_reduced": "Mg6TiW",
"formula_anonymous": "ABC6",
"energy": -56.98632751,
"energy_per_atom": -3.561645469375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.98632751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.597000Z",
"spacegroup": 38
},
{
"id": "mp-1209713",
"created_at": "2022-09-04T14:41:52.305887Z",
"structure_string": "Pr10 Fe4 Sb2\n1.0\n-3.973855 3.973855 7.052253\n3.973855 -3.973855 7.052253\n3.973855 3.973855 -7.052253\nPr Fe Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.804778 0.304778 0.833392 Pr\n0.195222 0.695222 0.166608 Pr\n0.471386 0.971386 0.166608 Pr\n0.304778 0.471386 0.500000 Pr\n0.028614 0.195222 0.500000 Pr\n0.528614 0.028614 0.833392 Pr\n0.695222 0.528614 0.500000 Pr\n0.971386 0.804778 0.500000 Pr\n0.099660 0.599660 0.699319 Fe\n0.900340 0.400340 0.300681 Fe\n0.599660 0.900340 0.500000 Fe\n0.400340 0.099660 0.500000 Fe\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Pr",
"Fe",
"Sb"
],
"chemical_system": "Fe-Pr-Sb",
"density": 6.993016984112212,
"density_atomic": 0.03591766325853039,
"volume": 445.46327763123696,
"volume_molar": 16.766516008164178,
"formula_full": "Pr10 Fe4 Sb2",
"formula_reduced": "Pr5Fe2Sb",
"formula_anonymous": "AB2C5",
"energy": -93.18130497,
"energy_per_atom": -5.823831560625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.79730497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.823000Z",
"spacegroup": 140
},
{
"id": "mp-1206537",
"created_at": "2022-09-04T14:41:49.634330Z",
"structure_string": "La1 Mg2 Ti1 O6\n1.0\n0.000000 4.217910 4.217910\n4.217910 0.000000 4.217910\n4.217910 4.217910 0.000000\nLa Mg Ti O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Ti\n0.770265 0.229735 0.229735 O\n0.229735 0.770265 0.770265 O\n0.229735 0.770265 0.229735 O\n0.770265 0.229735 0.770265 O\n0.229735 0.229735 0.770265 O\n0.770265 0.770265 0.229735 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Mg",
"Ti",
"O"
],
"chemical_system": "La-Mg-O-Ti",
"density": 3.6665025243934304,
"density_atomic": 0.066631268029923,
"volume": 150.07968924603333,
"volume_molar": 9.038010138566712,
"formula_full": "La1 Mg2 Ti1 O6",
"formula_reduced": "LaMg2TiO6",
"formula_anonymous": "ABC2D6",
"energy": -69.58198309,
"energy_per_atom": -6.958198308999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.45998309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.834000Z",
"spacegroup": 225
}
]
}