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{
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{
"id": "mp-542710",
"created_at": "2022-09-04T14:44:00.701072Z",
"structure_string": "Na4 Mn8 O16\n1.0\n2.919922 0.000000 0.000000\n0.000000 8.998446 0.000000\n0.000000 0.000000 11.308925\nNa Mn O\n4 8 16\ndirect\n0.250000 0.746666 0.838722 Na\n0.250000 0.246666 0.661278 Na\n0.750000 0.253334 0.161278 Na\n0.750000 0.753334 0.338722 Na\n0.250000 0.568907 0.611849 Mn\n0.250000 0.068907 0.888151 Mn\n0.750000 0.431093 0.388151 Mn\n0.750000 0.931093 0.111849 Mn\n0.250000 0.582548 0.096111 Mn\n0.250000 0.082548 0.403889 Mn\n0.750000 0.417452 0.903889 Mn\n0.750000 0.917452 0.596111 Mn\n0.250000 0.789484 0.152420 O\n0.250000 0.289484 0.347580 O\n0.750000 0.210516 0.847580 O\n0.750000 0.710516 0.652420 O\n0.250000 0.883830 0.480585 O\n0.250000 0.383830 0.019415 O\n0.750000 0.116170 0.519415 O\n0.750000 0.616170 0.980585 O\n0.250000 0.971954 0.697884 O\n0.250000 0.471954 0.802116 O\n0.750000 0.028046 0.302116 O\n0.750000 0.528046 0.197884 O\n0.250000 0.569885 0.415521 O\n0.250000 0.069885 0.084479 O\n0.750000 0.430115 0.584479 O\n0.750000 0.930115 0.915521 O\n",
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"formula_full": "Na4 Mn8 O16",
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{
"id": "mp-1204893",
"created_at": "2022-09-04T14:44:07.443254Z",
"structure_string": "Cu2 H12 C8 N16\n1.0\n-7.057028 0.000000 3.080089\n0.107099 0.000000 -7.461892\n0.000000 -9.631612 0.000000\nCu H C N\n2 12 8 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.364948 0.143459 0.977793 H\n0.635052 0.356541 0.477793 H\n0.635052 0.856541 0.022207 H\n0.364948 0.643459 0.522207 H\n0.277491 0.913989 0.919855 H\n0.722509 0.586011 0.419855 H\n0.722509 0.086011 0.080145 H\n0.277491 0.413989 0.580145 H\n0.281734 0.092876 0.815896 H\n0.718266 0.407124 0.315896 H\n0.718266 0.907124 0.184104 H\n0.281734 0.592876 0.684104 H\n0.876948 0.081851 0.709622 C\n0.123052 0.418149 0.209622 C\n0.123052 0.918149 0.290378 C\n0.876948 0.581851 0.790378 C\n0.743126 0.973764 0.494919 C\n0.256874 0.526236 0.994919 C\n0.256874 0.026236 0.505081 C\n0.743126 0.473764 0.005081 C\n0.260097 0.043468 0.916794 N\n0.739903 0.456532 0.416795 N\n0.739903 0.956532 0.083206 N\n0.260097 0.543468 0.583206 N\n0.920003 0.077884 0.826718 N\n0.079997 0.422116 0.326718 N\n0.079997 0.922116 0.173282 N\n0.920003 0.577884 0.673282 N\n0.839186 0.110614 0.583495 N\n0.160814 0.389386 0.083495 N\n0.160814 0.889386 0.416505 N\n0.839186 0.610614 0.916505 N\n0.658795 0.861577 0.406586 N\n0.341205 0.638423 0.906586 N\n0.341205 0.138423 0.593414 N\n0.658795 0.361577 0.093414 N\n",
"nsites": 38,
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"elements": [
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"H",
"C",
"N"
],
"chemical_system": "C-Cu-H-N",
"density": 1.5134937061917555,
"density_atomic": 0.07539507184682516,
"volume": 504.0117221083351,
"volume_molar": 7.987446145332626,
"formula_full": "Cu2 H12 C8 N16",
"formula_reduced": "CuH6(CN2)4",
"formula_anonymous": "AB4C6D8",
"energy": -259.39938132,
"energy_per_atom": -6.826299508421052,
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"updated_at": "2021-11-28T01:36:25.571000Z",
"spacegroup": 14
},
{
"id": "mp-569783",
"created_at": "2022-09-04T14:43:58.788428Z",
"structure_string": "Er3 Fe9\n1.0\n4.821411 -0.013857 7.073251\n2.171204 4.304888 7.073251\n-0.022581 -0.013857 8.560161\nEr Fe\n3 9\ndirect\n0.141943 0.141943 0.141943 Er\n0.000000 0.000000 0.000000 Er\n0.858057 0.858057 0.858057 Er\n0.418132 0.418132 0.918004 Fe\n0.918004 0.418132 0.418132 Fe\n0.581868 0.081996 0.581868 Fe\n0.581868 0.581868 0.081996 Fe\n0.418132 0.918004 0.418132 Fe\n0.081996 0.581868 0.581868 Fe\n0.332810 0.332810 0.332810 Fe\n0.667190 0.667190 0.667190 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 12,
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"elements": [
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"Fe"
],
"chemical_system": "Er-Fe",
"density": 9.323725220001466,
"density_atomic": 0.06708457822041568,
"volume": 178.87866806842456,
"volume_molar": 8.976937650578083,
"formula_full": "Er3 Fe9",
"formula_reduced": "ErFe3",
"formula_anonymous": "AB3",
"energy": -91.1249651,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:09.465000Z",
"spacegroup": 166
},
{
"id": "mp-1197271",
"created_at": "2022-09-04T14:44:06.772416Z",
"structure_string": "Eu4 V8 I4 O36\n1.0\n7.104568 0.000000 0.000000\n0.000000 7.293649 0.000000\n0.000000 0.000000 14.713822\nEu V I O\n4 8 4 36\ndirect\n0.851285 0.250000 0.952448 Eu\n0.148715 0.750000 0.047552 Eu\n0.851285 0.750000 0.547552 Eu\n0.148715 0.250000 0.452448 Eu\n0.460797 0.000000 0.250000 V\n0.539203 0.500000 0.750000 V\n0.539203 0.000000 0.750000 V\n0.460797 0.500000 0.250000 V\n0.816487 0.250000 0.228514 V\n0.183513 0.750000 0.771486 V\n0.816487 0.750000 0.271486 V\n0.183513 0.250000 0.728514 V\n0.297886 0.250000 0.053652 I\n0.702114 0.750000 0.946348 I\n0.297886 0.750000 0.446348 I\n0.702114 0.250000 0.553652 I\n0.173371 0.069623 0.988706 O\n0.826629 0.569623 0.011294 O\n0.173371 0.930377 0.511294 O\n0.826629 0.430377 0.488706 O\n0.826629 0.930377 0.011294 O\n0.173371 0.430377 0.988706 O\n0.826629 0.069623 0.488706 O\n0.173371 0.569623 0.511294 O\n0.526182 0.250000 0.998571 O\n0.473818 0.750000 0.001429 O\n0.526182 0.750000 0.501429 O\n0.473818 0.250000 0.498571 O\n0.325324 0.954792 0.158129 O\n0.674676 0.454792 0.841871 O\n0.325324 0.045208 0.341871 O\n0.674676 0.545208 0.658129 O\n0.674676 0.045208 0.841871 O\n0.325324 0.545208 0.158129 O\n0.674676 0.954792 0.658129 O\n0.325324 0.454792 0.341871 O\n0.528545 0.750000 0.280550 O\n0.471455 0.250000 0.719450 O\n0.528545 0.250000 0.219450 O\n0.471455 0.750000 0.780550 O\n0.736341 0.000000 0.250000 O\n0.263659 0.500000 0.750000 O\n0.263659 0.000000 0.750000 O\n0.736341 0.500000 0.250000 O\n0.986312 0.250000 0.307301 O\n0.013688 0.750000 0.692699 O\n0.986312 0.750000 0.192699 O\n0.013688 0.250000 0.807301 O\n0.918807 0.250000 0.125299 O\n0.081193 0.750000 0.874701 O\n0.918807 0.750000 0.374701 O\n0.081193 0.250000 0.625299 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"V",
"I",
"O"
],
"chemical_system": "Eu-I-O-V",
"density": 4.571410808205897,
"density_atomic": 0.06820171741126033,
"volume": 762.44414325283,
"volume_molar": 8.829896062127204,
"formula_full": "Eu4 V8 I4 O36",
"formula_reduced": "EuV2IO9",
"formula_anonymous": "ABC2D9",
"energy": -408.74757383,
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"updated_at": "2021-11-28T01:36:30.465000Z",
"spacegroup": 57
},
{
"id": "mp-1197349",
"created_at": "2022-09-04T14:44:08.092553Z",
"structure_string": "Mn10 P8 O40\n1.0\n4.514075 8.560317 0.000000\n-4.514075 8.560317 0.000000\n0.000000 1.263371 9.166760\nMn P O\n10 8 40\ndirect\n0.107788 0.892212 0.750000 Mn\n0.892212 0.107788 0.250000 Mn\n0.739688 0.622335 0.677823 Mn\n0.377665 0.260312 0.822177 Mn\n0.260312 0.377665 0.322177 Mn\n0.622335 0.739688 0.177823 Mn\n0.802709 0.844607 0.893353 Mn\n0.155393 0.197291 0.606647 Mn\n0.197291 0.155393 0.106647 Mn\n0.844607 0.802709 0.393353 Mn\n0.893242 0.263323 0.878133 P\n0.736677 0.106758 0.621867 P\n0.106758 0.736677 0.121867 P\n0.263323 0.893242 0.378133 P\n0.092724 0.593670 0.651129 P\n0.406330 0.907276 0.848871 P\n0.907276 0.406330 0.348871 P\n0.593670 0.092724 0.151129 P\n0.874472 0.427858 0.819394 O\n0.572142 0.125528 0.680606 O\n0.125528 0.572142 0.180606 O\n0.427858 0.874472 0.319394 O\n0.736555 0.260681 0.884264 O\n0.739319 0.263445 0.615736 O\n0.263445 0.739319 0.115736 O\n0.260681 0.736555 0.384264 O\n0.033561 0.128585 0.765025 O\n0.871415 0.966439 0.734975 O\n0.966439 0.871415 0.234975 O\n0.128585 0.033561 0.265025 O\n0.970222 0.200078 0.029630 O\n0.799922 0.029778 0.470370 O\n0.029778 0.799922 0.970370 O\n0.200078 0.970222 0.529630 O\n0.053959 0.614466 0.487004 O\n0.385534 0.946041 0.012996 O\n0.946041 0.385534 0.512996 O\n0.614466 0.053959 0.987004 O\n0.181026 0.676122 0.683582 O\n0.323878 0.818974 0.816418 O\n0.818974 0.323878 0.316418 O\n0.676122 0.181026 0.183582 O\n0.208896 0.399643 0.681618 O\n0.600357 0.791104 0.818382 O\n0.791104 0.600357 0.318382 O\n0.399643 0.208896 0.181618 O\n0.922898 0.663358 0.744084 O\n0.336642 0.077102 0.755916 O\n0.077102 0.336642 0.255916 O\n0.663358 0.922898 0.244084 O\n0.608685 0.569634 0.653779 O\n0.430366 0.391315 0.846221 O\n0.391315 0.430366 0.346221 O\n0.569634 0.608685 0.153779 O\n0.784696 0.705855 0.041061 O\n0.294145 0.215304 0.458939 O\n0.215304 0.294145 0.958939 O\n0.705855 0.784696 0.541061 O\n",
"nsites": 58,
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"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.368570789103337,
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"volume": 708.4422841229612,
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"formula_full": "Mn10 P8 O40",
"formula_reduced": "Mn5(PO5)4",
"formula_anonymous": "A4B5C20",
"energy": -450.12198459,
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"updated_at": "2021-11-28T01:36:31.655000Z",
"spacegroup": 15
},
{
"id": "mp-1194963",
"created_at": "2022-09-04T14:43:58.801954Z",
"structure_string": "Tl4 P8 Pd6 O28\n1.0\n-5.072631 5.085888 7.114293\n5.072631 -5.085888 7.114293\n5.072631 5.085888 -7.114293\nTl P Pd O\n4 8 6 28\ndirect\n0.289726 0.976133 0.313592 Tl\n0.710274 0.023867 0.686408 Tl\n0.162541 0.476133 0.686408 Tl\n0.837459 0.523867 0.313592 Tl\n0.174244 0.369516 0.244292 P\n0.825756 0.070048 0.195272 P\n0.625224 0.869516 0.195272 P\n0.374776 0.570048 0.244292 P\n0.825756 0.630484 0.755708 P\n0.174244 0.929952 0.804728 P\n0.374776 0.130484 0.804728 P\n0.625224 0.429952 0.755708 P\n0.309420 0.750000 0.559420 Pd\n0.690580 0.250000 0.440580 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.330080 0.417005 0.247084 O\n0.669920 0.917005 0.086925 O\n0.669920 0.582995 0.752916 O\n0.330080 0.082995 0.913075 O\n0.171104 0.215862 0.239873 O\n0.828896 0.068769 0.044758 O\n0.475989 0.715862 0.044758 O\n0.524011 0.568769 0.239873 O\n0.828896 0.784138 0.760127 O\n0.171104 0.931231 0.955242 O\n0.524011 0.284138 0.955242 O\n0.475989 0.431231 0.760127 O\n0.204767 0.508998 0.429595 O\n0.795233 0.224828 0.304231 O\n0.579403 0.008998 0.304231 O\n0.420597 0.724828 0.429595 O\n0.795233 0.491002 0.570405 O\n0.204767 0.775172 0.695769 O\n0.420597 0.991002 0.695769 O\n0.579403 0.275172 0.570405 O\n0.021257 0.338628 0.067937 O\n0.978743 0.046680 0.317370 O\n0.770691 0.838628 0.317370 O\n0.229309 0.546680 0.067937 O\n0.978743 0.661372 0.932063 O\n0.021257 0.953320 0.682630 O\n0.229309 0.161372 0.682630 O\n0.770691 0.453320 0.932063 O\n",
"nsites": 46,
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"O"
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"formula_full": "Tl4 P8 Pd6 O28",
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"energy": -314.28897297,
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{
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"id": "mp-22695",
"created_at": "2022-09-04T14:43:58.830083Z",
"structure_string": "Nd4 Sn4 Pd4\n1.0\n4.717757 0.000000 0.000000\n0.000000 7.528566 0.000000\n0.000000 0.000000 8.061846\nNd Sn Pd\n4 4 4\ndirect\n0.250000 0.487851 0.701653 Nd\n0.750000 0.512149 0.298347 Nd\n0.250000 0.987851 0.798347 Nd\n0.750000 0.012149 0.201653 Nd\n0.250000 0.811601 0.412385 Sn\n0.750000 0.688399 0.912385 Sn\n0.250000 0.311601 0.087615 Sn\n0.750000 0.188399 0.587615 Sn\n0.750000 0.299458 0.914766 Pd\n0.250000 0.200542 0.414766 Pd\n0.750000 0.799458 0.585234 Pd\n0.250000 0.700542 0.085234 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nd",
"Sn",
"Pd"
],
"chemical_system": "Nd-Pd-Sn",
"density": 8.568222428820864,
"density_atomic": 0.041908191373883116,
"volume": 286.3402023948548,
"volume_molar": 14.36984170057254,
"formula_full": "Nd4 Sn4 Pd4",
"formula_reduced": "NdSnPd",
"formula_anonymous": "ABC",
"energy": -66.70831306,
"energy_per_atom": -5.559026088333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.70831306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.514000Z",
"spacegroup": 62
}
]
}