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{
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{
"id": "mp-1220138",
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{
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"structure_string": "Mo5 O12 F3\n1.0\n-5.599996 0.000000 0.000000\n-0.084883 -6.790436 0.000000\n2.757948 1.955726 7.885573\nMo O F\n5 12 3\ndirect\n0.950679 0.987302 0.996048 Mo\n0.370655 0.613814 0.804175 Mo\n0.841929 0.194245 0.599227 Mo\n0.254724 0.813662 0.406811 Mo\n0.600354 0.400906 0.198801 Mo\n0.686728 0.800737 0.899986 O\n0.181638 0.793894 0.896133 O\n0.093470 0.395660 0.696069 O\n0.897062 0.098312 0.797943 O\n0.511293 0.005349 0.499090 O\n0.012463 0.006100 0.501355 O\n0.296664 0.705366 0.593509 O\n0.698968 0.300877 0.398501 O\n0.408741 0.612305 0.303746 O\n0.793271 0.191107 0.095413 O\n0.098861 0.901429 0.198788 O\n0.498167 0.495962 0.003076 O\n0.597857 0.403539 0.700283 F\n0.909801 0.601821 0.298790 F\n0.289044 0.197957 0.098693 F\n",
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},
{
"id": "mp-756790",
"created_at": "2022-09-04T14:39:15.696528Z",
"structure_string": "K12 Co4 P4 C4 O28\n1.0\n0.000248 6.970495 0.000467\n-9.583393 0.000159 5.639469\n9.568015 0.001733 5.667660\nK Co P C O\n12 4 4 4 28\ndirect\n0.249109 0.343659 0.414001 K\n0.252289 0.843198 0.913276 K\n0.749262 0.656640 0.585995 K\n0.750907 0.156724 0.086395 K\n0.010325 0.983731 0.274192 K\n0.010855 0.483649 0.773823 K\n0.490312 0.983132 0.273476 K\n0.489870 0.481816 0.772300 K\n0.510146 0.016529 0.725687 K\n0.510736 0.515993 0.226239 K\n0.990175 0.016544 0.726532 K\n0.989578 0.518294 0.227701 K\n0.750105 0.704234 0.053935 Co\n0.249850 0.295854 0.946156 Co\n0.750808 0.203990 0.555186 Co\n0.251198 0.795890 0.444867 Co\n0.249035 0.158621 0.578563 P\n0.250900 0.657951 0.077842 P\n0.749428 0.841604 0.421523 P\n0.750690 0.342067 0.922293 P\n0.748819 0.330330 0.413354 C\n0.750910 0.830577 0.913141 C\n0.249246 0.669516 0.586523 C\n0.250473 0.169359 0.086809 C\n0.251050 0.104309 0.156276 O\n0.249420 0.604498 0.656057 O\n0.751571 0.895545 0.843589 O\n0.748342 0.395499 0.343939 O\n0.743833 0.395023 0.547827 O\n0.749161 0.895345 0.047680 O\n0.242912 0.604767 0.452087 O\n0.250430 0.104671 0.952257 O\n0.754354 0.195827 0.353311 O\n0.751837 0.695930 0.853210 O\n0.255568 0.804024 0.646405 O\n0.249892 0.304023 0.146822 O\n0.246820 0.998524 0.489986 O\n0.250981 0.498211 0.987897 O\n0.746880 0.001625 0.510704 O\n0.750055 0.501818 0.011977 O\n0.750260 0.800509 0.266931 O\n0.750953 0.300986 0.767538 O\n0.249539 0.200432 0.733327 O\n0.250850 0.698743 0.232563 O\n0.067752 0.217659 0.542663 O\n0.069377 0.716930 0.042193 O\n0.430686 0.215710 0.541095 O\n0.432352 0.716922 0.042017 O\n0.567982 0.782110 0.456754 O\n0.569163 0.282914 0.957766 O\n0.930859 0.784097 0.458733 O\n0.932095 0.283447 0.958588 O\n",
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"density_atomic": 0.06889945720039509,
"volume": 754.7229268984984,
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"formula_full": "K12 Co4 P4 C4 O28",
"formula_reduced": "K3CoPCO7",
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"spacegroup": 11
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{
"id": "mp-27589",
"created_at": "2022-09-04T14:39:15.696893Z",
"structure_string": "Cu5 P2 O10\n1.0\n-5.342387 0.000000 0.000000\n2.046874 4.958281 0.000000\n-0.108439 -1.068681 -7.654942\nCu P O\n5 2 10\ndirect\n0.285397 0.622608 0.051813 Cu\n0.714603 0.377392 0.948187 Cu\n0.884205 0.749564 0.361197 Cu\n0.115795 0.250436 0.638803 Cu\n0.000000 0.000000 0.000000 Cu\n0.551749 0.842296 0.713399 P\n0.448251 0.157704 0.286601 P\n0.953469 0.681943 0.115225 O\n0.046531 0.318057 0.884775 O\n0.492501 0.102839 0.763449 O\n0.507499 0.897161 0.236551 O\n0.625662 0.750688 0.886798 O\n0.374338 0.249312 0.113202 O\n0.306543 0.620124 0.614560 O\n0.190620 0.098423 0.399105 O\n0.809380 0.901577 0.600895 O\n0.693457 0.379876 0.385440 O\n",
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"elements": [
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"density": 4.419470254102478,
"density_atomic": 0.08383792793718062,
"volume": 202.77218698365283,
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"formula_full": "Cu5 P2 O10",
"formula_reduced": "Cu5(PO5)2",
"formula_anonymous": "A2B5C10",
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{
"id": "mp-865119",
"created_at": "2022-09-04T14:39:15.699297Z",
"structure_string": "Na1 Pr1 Hg2\n1.0\n0.000000 3.763902 3.763902\n3.763902 0.000000 3.763902\n3.763902 3.763902 0.000000\nNa Pr Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 8.798570800711515,
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"formula_full": "Na1 Pr1 Hg2",
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{
"id": "mp-1220061",
"created_at": "2022-09-04T14:39:15.662662Z",
"structure_string": "P6 Pb10 O24 F2\n1.0\n4.952802 -8.578505 0.000000\n4.952802 8.578505 0.000000\n0.000000 0.000000 7.362105\nP Pb O F\n6 10 24 2\ndirect\n0.023806 0.618980 0.750194 P\n0.595174 0.976194 0.750194 P\n0.381020 0.404826 0.750194 P\n0.976194 0.381020 0.250194 P\n0.404826 0.023806 0.250194 P\n0.618980 0.595174 0.250194 P\n0.230490 0.994258 0.748112 Pb\n0.763768 0.769510 0.748112 Pb\n0.005742 0.236232 0.748112 Pb\n0.769510 0.005742 0.248112 Pb\n0.236232 0.230490 0.248112 Pb\n0.994258 0.763768 0.248112 Pb\n0.666667 0.333333 0.998116 Pb\n0.333333 0.666667 0.498116 Pb\n0.333333 0.666667 0.002209 Pb\n0.666667 0.333333 0.502209 Pb\n0.082667 0.727568 0.920694 O\n0.644901 0.917333 0.920694 O\n0.272432 0.355099 0.920694 O\n0.917333 0.272432 0.420694 O\n0.355099 0.082667 0.420694 O\n0.727568 0.644901 0.420694 O\n0.916296 0.272126 0.080423 O\n0.355829 0.083704 0.080423 O\n0.727874 0.644171 0.080423 O\n0.083704 0.727874 0.580423 O\n0.644171 0.916296 0.580423 O\n0.272126 0.355829 0.580423 O\n0.101150 0.514061 0.750156 O\n0.412911 0.898850 0.750156 O\n0.485939 0.587089 0.750156 O\n0.898850 0.485939 0.250156 O\n0.587089 0.101150 0.250156 O\n0.514061 0.412911 0.250156 O\n0.843226 0.516876 0.749914 O\n0.673650 0.156774 0.749914 O\n0.483124 0.326350 0.749914 O\n0.156774 0.483124 0.249914 O\n0.326350 0.843226 0.249914 O\n0.516876 0.673650 0.249914 O\n0.000000 0.000000 0.540197 F\n0.000000 0.000000 0.040197 F\n",
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"spacegroup": 173
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{
"id": "mp-568295",
"created_at": "2022-09-04T14:39:15.676403Z",
"structure_string": "Pr16 B14 Cl14\n1.0\n7.793778 0.000000 0.000000\n-3.895658 8.363246 0.000000\n-1.956834 -1.342656 14.196028\nPr B Cl\n16 14 14\ndirect\n0.956611 0.838848 0.199542 Pr\n0.482350 0.838899 0.199547 Pr\n0.787913 0.283709 0.584423 Pr\n0.720654 0.728475 0.424042 Pr\n0.239033 0.579642 0.746029 Pr\n0.601050 0.719135 0.965876 Pr\n0.517650 0.161101 0.800453 Pr\n0.279346 0.271525 0.575958 Pr\n0.760967 0.420358 0.253971 Pr\n0.093614 0.703595 0.967962 Pr\n0.287624 0.420372 0.253574 Pr\n0.043389 0.161152 0.800458 Pr\n0.906386 0.296405 0.032038 Pr\n0.712376 0.579628 0.746426 Pr\n0.398950 0.280865 0.034124 Pr\n0.212087 0.716291 0.415577 Pr\n0.254095 0.461574 0.932937 B\n0.673952 0.461364 0.932999 B\n0.824872 0.422594 0.874502 B\n0.175128 0.577406 0.125498 B\n0.123240 0.630533 0.231276 B\n0.364586 0.355646 0.748536 B\n0.745905 0.538426 0.067063 B\n0.876760 0.369467 0.768724 B\n0.635414 0.644354 0.251464 B\n0.572263 0.578302 0.132120 B\n0.427737 0.421698 0.867880 B\n0.034939 0.422527 0.874514 B\n0.326048 0.538636 0.067001 B\n0.965061 0.577473 0.125486 B\n0.362760 0.119835 0.211182 Cl\n0.869523 0.134212 0.208112 Cl\n0.637240 0.880165 0.788818 Cl\n0.088543 0.969824 0.396796 Cl\n0.967005 0.637747 0.570143 Cl\n0.130477 0.865788 0.791888 Cl\n0.032995 0.362253 0.429857 Cl\n0.000000 0.000000 0.000000 Cl\n0.911457 0.030176 0.603204 Cl\n0.453161 0.631443 0.567700 Cl\n0.546839 0.368557 0.432300 Cl\n0.421031 0.031691 0.603663 Cl\n0.500000 0.000000 0.000000 Cl\n0.578969 0.968309 0.396337 Cl\n",
"nsites": 44,
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],
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"volume": 925.3153140492913,
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"formula_full": "Pr16 B14 Cl14",
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{
"id": "mp-1177978",
"created_at": "2022-09-04T14:39:15.677699Z",
"structure_string": "Li4 Fe4 Sb2 O12\n1.0\n2.678422 -4.571129 0.000000\n2.678422 4.571129 0.000000\n0.000000 0.000000 10.230140\nLi Fe Sb O\n4 4 2 12\ndirect\n0.635289 0.135289 0.750000 Li\n0.864711 0.364711 0.250000 Li\n0.135289 0.635289 0.750000 Li\n0.364711 0.864711 0.250000 Li\n0.842651 0.157349 0.500000 Fe\n0.657349 0.342651 0.000000 Fe\n0.342651 0.657349 0.000000 Fe\n0.157349 0.842651 0.500000 Fe\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.679717 0.012005 0.108286 O\n0.320283 0.987995 0.891714 O\n0.512005 0.179717 0.391714 O\n0.820283 0.487995 0.608286 O\n0.186381 0.186381 0.604348 O\n0.313619 0.313619 0.104348 O\n0.686381 0.686381 0.895652 O\n0.987995 0.320283 0.891714 O\n0.813619 0.813619 0.395652 O\n0.179717 0.512005 0.391714 O\n0.487995 0.820283 0.608286 O\n0.012005 0.679717 0.108286 O\n",
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"density": 4.551711934289809,
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"formula_full": "Li4 Fe4 Sb2 O12",
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{
"id": "mp-570558",
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"structure_string": "Rb2 Nb1 Cl6\n1.0\n-3.683446 3.683446 5.049926\n3.683446 -3.683446 5.049926\n3.683446 3.683446 -5.049926\nRb Nb Cl\n2 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.240776 0.240776 0.000000 Cl\n0.759224 0.759224 0.000000 Cl\n0.765280 0.234720 0.000000 Cl\n0.765280 0.765280 0.530560 Cl\n0.234720 0.765280 0.000000 Cl\n0.234720 0.234720 0.469440 Cl\n",
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{
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"created_at": "2022-09-04T14:39:15.703915Z",
"structure_string": "Na2 Sb2 Cl12\n1.0\n6.612561 0.000000 0.000000\n0.000000 6.612561 0.000000\n0.000000 0.000000 10.949568\nNa Sb Cl\n2 2 12\ndirect\n0.000000 0.000000 0.750000 Na\n0.000000 0.000000 0.250000 Na\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.790386 0.200936 0.000000 Cl\n0.799064 0.790386 0.500000 Cl\n0.200936 0.209614 0.500000 Cl\n0.209614 0.799064 0.000000 Cl\n0.211540 0.350892 0.155849 Cl\n0.649108 0.211540 0.655849 Cl\n0.350892 0.788460 0.655849 Cl\n0.788460 0.649108 0.155849 Cl\n0.788460 0.649108 0.844151 Cl\n0.350892 0.788460 0.344151 Cl\n0.649108 0.211540 0.344151 Cl\n0.211540 0.350892 0.844151 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sb",
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],
"chemical_system": "Cl-Na-Sb",
"density": 2.479588511725204,
"density_atomic": 0.03341824317134904,
"volume": 478.7804050009882,
"volume_molar": 18.020518700285994,
"formula_full": "Na2 Sb2 Cl12",
"formula_reduced": "NaSbCl6",
"formula_anonymous": "ABC6",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.67993409,
"band_gap": 2.0509,
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"total_magnetization": 5.39e-05,
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"updated_at": "2021-11-28T01:34:32.284000Z",
"spacegroup": 84
},
{
"id": "mp-1246046",
"created_at": "2022-09-04T14:39:15.716748Z",
"structure_string": "Mg12 Ga8 N16\n1.0\n5.327141 0.000000 0.000000\n0.000000 10.350954 0.000000\n0.000000 0.000000 8.290882\nMg Ga N\n12 8 16\ndirect\n0.664363 0.171194 0.390994 Mg\n0.835637 0.828806 0.390994 Mg\n0.664363 0.328806 0.109006 Mg\n0.835637 0.671194 0.109006 Mg\n0.335637 0.828806 0.609006 Mg\n0.164363 0.171194 0.609006 Mg\n0.335637 0.671194 0.890994 Mg\n0.164363 0.328806 0.890994 Mg\n0.750000 0.500000 0.446099 Mg\n0.750000 0.000000 0.053901 Mg\n0.250000 0.500000 0.553901 Mg\n0.250000 0.000000 0.946099 Mg\n0.750000 0.500000 0.791575 Ga\n0.750000 0.000000 0.708425 Ga\n0.250000 0.500000 0.208425 Ga\n0.250000 0.000000 0.291575 Ga\n0.710628 0.250000 0.750000 Ga\n0.789372 0.750000 0.750000 Ga\n0.289372 0.750000 0.250000 Ga\n0.210628 0.250000 0.250000 Ga\n0.970613 0.379851 0.653563 N\n0.529387 0.620149 0.653563 N\n0.970613 0.120149 0.846437 N\n0.529387 0.879851 0.846437 N\n0.029387 0.620149 0.346437 N\n0.470613 0.379851 0.346437 N\n0.029387 0.879851 0.153563 N\n0.470613 0.120149 0.153563 N\n0.537396 0.369109 0.883585 N\n0.962604 0.630891 0.883585 N\n0.537396 0.130891 0.616415 N\n0.962604 0.869109 0.616415 N\n0.462604 0.630891 0.116415 N\n0.037396 0.369109 0.116415 N\n0.462604 0.869109 0.383585 N\n0.037396 0.130891 0.383585 N\n",
"nsites": 36,
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"elements": [
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"Ga",
"N"
],
"chemical_system": "Ga-Mg-N",
"density": 3.899388931314141,
"density_atomic": 0.07874576313613121,
"volume": 457.16745341289334,
"volume_molar": 7.647574320397738,
"formula_full": "Mg12 Ga8 N16",
"formula_reduced": "Mg3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -198.14770561,
"energy_per_atom": -5.504102933611112,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.37170561,
"band_gap": 1.4168000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.559000Z",
"spacegroup": 52
},
{
"id": "mp-1190294",
"created_at": "2022-09-04T14:39:15.637121Z",
"structure_string": "Zr10 Sn6 Se2\n1.0\n4.328341 -7.496907 0.000000\n4.328341 7.496907 0.000000\n0.000000 0.000000 6.083655\nZr Sn Se\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.736771 0.736771 0.750000 Zr\n0.263229 0.000000 0.750000 Zr\n0.000000 0.263229 0.750000 Zr\n0.263229 0.263229 0.250000 Zr\n0.736771 0.000000 0.250000 Zr\n0.000000 0.736771 0.250000 Zr\n0.394948 0.394948 0.750000 Sn\n0.605052 0.000000 0.750000 Sn\n0.000000 0.605052 0.750000 Sn\n0.605052 0.605052 0.250000 Sn\n0.394948 0.000000 0.250000 Sn\n0.000000 0.394948 0.250000 Sn\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Sn",
"Se"
],
"chemical_system": "Se-Sn-Zr",
"density": 7.4965420080641065,
"density_atomic": 0.045590498402480556,
"volume": 394.8191099183208,
"volume_molar": 13.209201414811334,
"formula_full": "Zr10 Sn6 Se2",
"formula_reduced": "Zr5Sn3Se",
"formula_anonymous": "AB3C5",
"energy": -131.68683867,
"energy_per_atom": -7.315935481666666,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:33.014000Z",
"spacegroup": 193
}
]
}