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{
"id": "mp-1106332",
"created_at": "2022-09-04T14:46:56.095008Z",
"structure_string": "Cs6 Fe2 Br10\n1.0\n-5.110738 5.110738 7.278579\n5.110738 -5.110738 7.278579\n5.110738 5.110738 -7.278579\nCs Fe Br\n6 2 10\ndirect\n0.668256 0.168256 0.836512 Cs\n0.331744 0.831744 0.163488 Cs\n0.168256 0.331744 0.500000 Cs\n0.831744 0.668256 0.500000 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.250000 0.000000 Cs\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.981779 0.481779 0.779715 Br\n0.702065 0.202065 0.220285 Br\n0.481779 0.702065 0.500000 Br\n0.202065 0.981779 0.500000 Br\n0.018221 0.518221 0.220285 Br\n0.297935 0.797935 0.779715 Br\n0.518221 0.297935 0.500000 Br\n0.797935 0.018221 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
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"elements": [
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{
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"structure_string": "Ce2 Se4\n1.0\n13.265172 -2.095183 0.000000\n13.265172 2.095183 0.000000\n12.934246 0.000000 3.613844\nCe Se\n2 4\ndirect\n0.916652 0.916652 0.916652 Ce\n0.083329 0.083329 0.083329 Ce\n0.788300 0.788300 0.788300 Se\n0.625399 0.625399 0.625399 Se\n0.541316 0.541316 0.541316 Se\n0.378403 0.378403 0.378403 Se\n",
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"elements": [
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"volume": 200.87886419447418,
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"formula_full": "Ce2 Se4",
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},
{
"id": "mp-1080204",
"created_at": "2022-09-04T14:46:38.721047Z",
"structure_string": "Mn12 N16\n1.0\n9.850387 0.000000 0.000000\n0.000000 5.727734 0.000000\n0.000000 0.000000 4.681156\nMn N\n12 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.757525 0.250000 0.505417 Mn\n0.257525 0.250000 0.994583 Mn\n0.242475 0.750000 0.494583 Mn\n0.742475 0.750000 0.005417 Mn\n0.587350 0.250000 0.095946 Mn\n0.087350 0.250000 0.404054 Mn\n0.412650 0.750000 0.904054 Mn\n0.912650 0.750000 0.595946 Mn\n0.586377 0.250000 0.717363 N\n0.086377 0.250000 0.782637 N\n0.413623 0.750000 0.282637 N\n0.913623 0.750000 0.217363 N\n0.921553 0.250000 0.250060 N\n0.421553 0.250000 0.249940 N\n0.078447 0.750000 0.749940 N\n0.578447 0.750000 0.750060 N\n0.667801 0.004022 0.260311 N\n0.167801 0.495978 0.239689 N\n0.332199 0.504022 0.739689 N\n0.832199 0.995978 0.760311 N\n0.332199 0.995978 0.739689 N\n0.832199 0.504022 0.760311 N\n0.667801 0.495978 0.260311 N\n0.167801 0.004022 0.239689 N\n",
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"elements": [
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"N"
],
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"density": 5.55391741421488,
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"volume": 264.11267775310364,
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"formula_full": "Mn12 N16",
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"updated_at": "2021-11-28T01:37:47.343000Z",
"spacegroup": 62
},
{
"id": "mp-24228",
"created_at": "2022-09-04T14:46:55.690483Z",
"structure_string": "Na8 Cu4 H24 C8 O36\n1.0\n6.171045 0.000000 0.000000\n0.000000 9.871320 0.000000\n0.000000 9.317438 13.791267\nNa Cu H C O\n8 4 24 8 36\ndirect\n0.238788 0.963146 0.698325 Na\n0.738788 0.036854 0.801675 Na\n0.761212 0.036854 0.301675 Na\n0.261212 0.963146 0.198325 Na\n0.518817 0.297007 0.097724 Na\n0.018817 0.702993 0.402276 Na\n0.481183 0.702993 0.902276 Na\n0.981183 0.297007 0.597724 Na\n0.508422 0.698460 0.678823 Cu\n0.008422 0.301540 0.821177 Cu\n0.491578 0.301540 0.321177 Cu\n0.991578 0.698460 0.178823 Cu\n0.452728 0.279821 0.608773 H\n0.952728 0.720179 0.891227 H\n0.547272 0.720179 0.391227 H\n0.047272 0.279821 0.108773 H\n0.393342 0.294840 0.512193 H\n0.893342 0.705160 0.987807 H\n0.606658 0.705160 0.487807 H\n0.106658 0.294840 0.012193 H\n0.523753 0.427900 0.885778 H\n0.023753 0.572100 0.614222 H\n0.476247 0.572100 0.114222 H\n0.976247 0.427900 0.385778 H\n0.759459 0.444848 0.912256 H\n0.259459 0.555152 0.587744 H\n0.240541 0.555152 0.087744 H\n0.740541 0.444848 0.412256 H\n0.072150 0.859113 0.590273 H\n0.572150 0.140887 0.909727 H\n0.927850 0.140887 0.409727 H\n0.427850 0.859113 0.090273 H\n0.240766 0.978958 0.511937 H\n0.740766 0.021042 0.988063 H\n0.759234 0.021042 0.488063 H\n0.259234 0.978958 0.011937 H\n0.741466 0.906777 0.670412 C\n0.241466 0.093223 0.829588 C\n0.258534 0.093223 0.329588 C\n0.758534 0.906777 0.170412 C\n0.153524 0.556858 0.826644 C\n0.653524 0.443142 0.673356 C\n0.846476 0.443142 0.173356 C\n0.346476 0.556858 0.326644 C\n0.347827 0.240762 0.580256 O\n0.847827 0.759238 0.919744 O\n0.652173 0.759238 0.419744 O\n0.152173 0.240762 0.080256 O\n0.605391 0.440627 0.931551 O\n0.105391 0.559373 0.568449 O\n0.394609 0.559373 0.068449 O\n0.894609 0.440627 0.431551 O\n0.226491 0.890151 0.581763 O\n0.726491 0.109849 0.918237 O\n0.773509 0.109849 0.418237 O\n0.273509 0.890151 0.081763 O\n0.859036 0.011916 0.669582 O\n0.359036 0.988084 0.830418 O\n0.140964 0.988084 0.330418 O\n0.640964 0.011916 0.169582 O\n0.580638 0.832094 0.731939 O\n0.080638 0.167906 0.768061 O\n0.419362 0.167906 0.268061 O\n0.919362 0.832094 0.231939 O\n0.765658 0.858769 0.611071 O\n0.265658 0.141231 0.888929 O\n0.234342 0.141231 0.388929 O\n0.734342 0.858769 0.111071 O\n0.150176 0.679328 0.833282 O\n0.650176 0.320672 0.666718 O\n0.849824 0.320672 0.166718 O\n0.349824 0.679328 0.333282 O\n0.022075 0.430864 0.879695 O\n0.522075 0.569136 0.620305 O\n0.977925 0.569136 0.120305 O\n0.477925 0.430864 0.379695 O\n0.286087 0.543198 0.770450 O\n0.786087 0.456802 0.729550 O\n0.713913 0.456802 0.229550 O\n0.213913 0.543198 0.270450 O\n",
"nsites": 80,
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"elements": [
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"H",
"C",
"O"
],
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"density": 2.2421291904866325,
"density_atomic": 0.095225196253564,
"volume": 840.1137844544567,
"volume_molar": 6.3241043305012985,
"formula_full": "Na8 Cu4 H24 C8 O36",
"formula_reduced": "Na2CuH6C2O9",
"formula_anonymous": "AB2C2D6E9",
"energy": -486.11996925000005,
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"spacegroup": 14
},
{
"id": "mp-774596",
"created_at": "2022-09-04T14:46:40.360139Z",
"structure_string": "Li8 Ti4 V6 Cr8 O36\n1.0\n2.976945 0.000000 0.000000\n0.000000 8.962609 0.000000\n0.000000 0.000000 24.984886\nLi Ti V Cr O\n8 4 6 8 36\ndirect\n0.000000 0.187791 0.493810 Li\n0.000000 0.208038 0.690039 Li\n0.000000 0.291962 0.190039 Li\n0.000000 0.312209 0.993810 Li\n0.000000 0.687791 0.006190 Li\n0.000000 0.708038 0.809961 Li\n0.000000 0.791962 0.309961 Li\n0.000000 0.812209 0.506190 Li\n0.000000 0.993161 0.602586 Ti\n0.000000 0.506839 0.102586 Ti\n0.000000 0.493161 0.897414 Ti\n0.000000 0.006839 0.397414 Ti\n0.000000 0.000000 0.000000 V\n0.500000 0.145366 0.302550 V\n0.500000 0.354634 0.802550 V\n0.000000 0.500000 0.500000 V\n0.500000 0.645366 0.197450 V\n0.500000 0.854634 0.697450 V\n0.000000 0.019082 0.810621 Cr\n0.500000 0.148371 0.086282 Cr\n0.500000 0.351629 0.586282 Cr\n0.000000 0.480918 0.310621 Cr\n0.000000 0.519082 0.689379 Cr\n0.500000 0.648371 0.413718 Cr\n0.500000 0.851629 0.913718 Cr\n0.000000 0.980918 0.189379 Cr\n0.000000 0.999536 0.924184 O\n0.000000 0.000464 0.075816 O\n0.500000 0.060786 0.441760 O\n0.500000 0.045831 0.659751 O\n0.500000 0.113267 0.164644 O\n0.000000 0.090833 0.256244 O\n0.500000 0.150439 0.004678 O\n0.500000 0.152478 0.784826 O\n0.000000 0.187731 0.353681 O\n0.000000 0.201872 0.585670 O\n0.000000 0.298128 0.085670 O\n0.000000 0.312269 0.853681 O\n0.500000 0.347522 0.284826 O\n0.500000 0.349561 0.504678 O\n0.000000 0.409167 0.756244 O\n0.500000 0.386733 0.664644 O\n0.500000 0.454169 0.159751 O\n0.500000 0.439214 0.941760 O\n0.000000 0.499536 0.575816 O\n0.000000 0.500464 0.424184 O\n0.500000 0.560786 0.058240 O\n0.500000 0.545831 0.840249 O\n0.500000 0.613267 0.335356 O\n0.000000 0.590833 0.243756 O\n0.500000 0.650439 0.495322 O\n0.500000 0.652478 0.715174 O\n0.000000 0.687731 0.146319 O\n0.000000 0.701872 0.914330 O\n0.000000 0.798128 0.414330 O\n0.000000 0.812269 0.646319 O\n0.500000 0.847522 0.215174 O\n0.500000 0.849561 0.995322 O\n0.000000 0.909167 0.743756 O\n0.500000 0.886733 0.835356 O\n0.500000 0.954169 0.340249 O\n0.500000 0.939214 0.558240 O\n",
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{
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"structure_string": "Pu1 U3 W4 C6\n1.0\n0.000000 3.166420 0.000000\n0.230508 0.000000 5.568234\n11.218262 0.000000 2.156309\nPu U W C\n1 3 4 6\ndirect\n0.500000 0.734193 0.103458 Pu\n0.000000 0.230295 0.603890 U\n0.000000 0.770214 0.394255 U\n0.500000 0.268423 0.895059 U\n0.500000 0.286047 0.349763 W\n0.000000 0.781720 0.844868 W\n0.000000 0.223187 0.155676 W\n0.500000 0.714054 0.653161 W\n0.000000 0.492789 0.997149 C\n0.500000 0.997928 0.500736 C\n0.000000 0.503592 0.255492 C\n0.500000 0.005676 0.752680 C\n0.500000 0.000700 0.247126 C\n0.000000 0.491183 0.746687 C\n",
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{
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{
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{
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"structure_string": "Mn2 Al12 Si8 O38\n1.0\n5.744316 0.000000 0.000000\n0.000000 9.613673 0.000000\n0.000000 3.602978 11.405319\nMn Al Si O\n2 12 8 38\ndirect\n0.750000 0.640137 0.620763 Mn\n0.250000 0.359863 0.379237 Mn\n0.750000 0.677042 0.904168 Al\n0.250000 0.322958 0.095832 Al\n0.750000 0.908603 0.134583 Al\n0.250000 0.091397 0.865417 Al\n0.491806 0.069682 0.308104 Al\n0.991806 0.930318 0.691896 Al\n0.508194 0.930318 0.691896 Al\n0.008194 0.069682 0.308104 Al\n0.501303 0.594235 0.165241 Al\n0.001303 0.405765 0.834759 Al\n0.498697 0.405765 0.834759 Al\n0.998697 0.594235 0.165241 Al\n0.750000 0.170201 0.471285 Si\n0.250000 0.829799 0.528715 Si\n0.750000 0.488929 0.415471 Si\n0.250000 0.511071 0.584529 Si\n0.750000 0.323997 0.093845 Si\n0.250000 0.676003 0.906155 Si\n0.750000 0.100146 0.851033 Si\n0.250000 0.899854 0.148967 Si\n0.750000 0.011422 0.988593 O\n0.250000 0.988578 0.011407 O\n0.750000 0.535782 0.835180 O\n0.250000 0.464218 0.164820 O\n0.750000 0.469325 0.138796 O\n0.250000 0.530675 0.861204 O\n0.750000 0.277424 0.832432 O\n0.250000 0.722576 0.167568 O\n0.750000 0.625304 0.471497 O\n0.250000 0.374696 0.528503 O\n0.750000 0.328102 0.509632 O\n0.250000 0.671898 0.490368 O\n0.750000 0.717931 0.158963 O\n0.250000 0.282069 0.841037 O\n0.750000 0.173678 0.200643 O\n0.250000 0.826322 0.799357 O\n0.750000 0.049345 0.605087 O\n0.250000 0.950655 0.394913 O\n0.750000 0.018056 0.401882 O\n0.250000 0.981944 0.598118 O\n0.750000 0.832149 0.784516 O\n0.250000 0.167851 0.215484 O\n0.488250 0.210392 0.396074 O\n0.988250 0.789608 0.603926 O\n0.511750 0.789608 0.603926 O\n0.011750 0.210392 0.396074 O\n0.512918 0.332177 0.014380 O\n0.012918 0.667823 0.985620 O\n0.487082 0.667823 0.985620 O\n0.987082 0.332177 0.014380 O\n0.493277 0.937380 0.209027 O\n0.993277 0.062620 0.790973 O\n0.506723 0.062620 0.790973 O\n0.006723 0.937380 0.209027 O\n0.513539 0.506346 0.329657 O\n0.013539 0.493654 0.670343 O\n0.486461 0.493654 0.670343 O\n0.986461 0.506346 0.329657 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-Mn-O-Si",
"density": 3.338535522763024,
"density_atomic": 0.09526122125456166,
"volume": 629.8470585388055,
"volume_molar": 6.32171273965441,
"formula_full": "Mn2 Al12 Si8 O38",
"formula_reduced": "MnAl6Si4O19",
"formula_anonymous": "AB4C6D19",
"energy": -482.56338002,
"energy_per_atom": -8.042723000333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.12138002,
"band_gap": 0.2417000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9982372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.367000Z",
"spacegroup": 11
},
{
"id": "mp-1189338",
"created_at": "2022-09-04T14:47:00.840024Z",
"structure_string": "Cs2 Li1 Fe1 C6 N6\n1.0\n0.000000 5.399844 5.399844\n5.399844 0.000000 5.399844\n5.399844 5.399844 0.000000\nCs Li Fe C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.714602 0.714602 0.285398 C\n0.285398 0.714602 0.285398 C\n0.714602 0.285398 0.285398 C\n0.285398 0.285398 0.714602 C\n0.714602 0.285398 0.714602 C\n0.285398 0.714602 0.714602 C\n0.823897 0.823897 0.176103 N\n0.176103 0.823897 0.176103 N\n0.823897 0.176103 0.176103 N\n0.176103 0.176103 0.823897 N\n0.823897 0.176103 0.823897 N\n0.176103 0.823897 0.823897 N\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Cs",
"Li",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-Li-N",
"density": 2.55593408534032,
"density_atomic": 0.05080966680253596,
"volume": 314.9007070284788,
"volume_molar": 11.852352394681379,
"formula_full": "Cs2 Li1 Fe1 C6 N6",
"formula_reduced": "Cs2LiFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -118.29684262,
"energy_per_atom": -7.39355266375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.13084262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.996802,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.368000Z",
"spacegroup": 225
}
]
}