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{
"id": "mp-1234818",
"created_at": "2022-09-04T14:39:49.002226Z",
"structure_string": "Mg1 Fe10 O16 F4\n1.0\n-4.907515 0.155489 -0.008454\n-0.333597 9.441774 -9.042427\n0.154837 -4.736509 -3.028807\nMg Fe O F\n1 10 16 4\ndirect\n0.320066 0.435754 0.687263 Mg\n0.490586 0.993029 0.495276 Fe\n0.533767 0.420494 0.250287 Fe\n0.429329 0.198444 0.892307 Fe\n0.567168 0.622001 0.680261 Fe\n0.552555 0.808716 0.086328 Fe\n0.890731 0.364239 0.802251 Fe\n0.020184 0.808453 0.610800 Fe\n0.980886 0.185024 0.405006 Fe\n0.007548 0.603854 0.213097 Fe\n0.021598 0.998114 0.004806 Fe\n0.747106 0.232375 0.701917 O\n0.839514 0.870766 0.922436 O\n0.848737 0.671839 0.520339 O\n0.811143 0.056173 0.300269 O\n0.819378 0.468192 0.103804 O\n0.688150 0.460523 0.615848 O\n0.722758 0.672509 0.017468 O\n0.708337 0.860298 0.410800 O\n0.302957 0.351584 0.953407 O\n0.349906 0.753092 0.784806 O\n0.281712 0.125975 0.579328 O\n0.332288 0.933703 0.174313 O\n0.305136 0.539087 0.412424 O\n0.159319 0.138468 0.082539 O\n0.185071 0.944936 0.688046 O\n0.102642 0.322668 0.494052 O\n0.669455 0.056907 0.824805 F\n0.644024 0.262664 0.211635 F\n0.228853 0.562653 0.914336 F\n0.216880 0.741010 0.290700 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.337994925791226,
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"volume": 350.15252264742276,
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"formula_full": "Mg1 Fe10 O16 F4",
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"updated_at": "2021-11-28T01:34:29.014000Z",
"spacegroup": 1
},
{
"id": "mp-1186788",
"created_at": "2022-09-04T14:41:29.990242Z",
"structure_string": "Ta2 Mo2 O5\n1.0\n3.446767 0.000000 0.000000\n0.000000 3.446767 0.000000\n0.000000 0.000000 8.556850\nTa Mo O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.500000 0.187710 Mo\n0.500000 0.500000 0.812290 Mo\n0.500000 0.000000 0.320506 O\n0.500000 0.000000 0.679494 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.320506 O\n0.000000 0.500000 0.679494 O\n",
"nsites": 9,
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"elements": [
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"Mo",
"O"
],
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"density": 10.352491794111229,
"density_atomic": 0.0885329097138615,
"volume": 101.65711292092413,
"volume_molar": 6.802149369611332,
"formula_full": "Ta2 Mo2 O5",
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"formula_anonymous": "A2B2C5",
"energy": -79.1663089,
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"updated_at": "2021-11-28T01:35:24.529000Z",
"spacegroup": 123
},
{
"id": "mp-757651",
"created_at": "2022-09-04T14:40:52.550424Z",
"structure_string": "Li24 Mn8 P16 O64\n1.0\n9.902540 0.000000 0.000000\n0.000000 8.667858 0.000000\n0.000000 7.175311 14.738553\nLi Mn P O\n24 8 16 64\ndirect\n0.400407 0.980802 0.446684 Li\n0.904018 0.605453 0.802414 Li\n0.622581 0.592033 0.724731 Li\n0.078082 0.281362 0.009245 Li\n0.114995 0.039601 0.244658 Li\n0.588556 0.252523 0.000795 Li\n0.088556 0.747477 0.499205 Li\n0.614995 0.960399 0.255342 Li\n0.578082 0.718638 0.490755 Li\n0.122581 0.407967 0.775269 Li\n0.404018 0.394547 0.697586 Li\n0.900407 0.019198 0.053316 Li\n0.099593 0.980802 0.946684 Li\n0.595982 0.605453 0.302414 Li\n0.877419 0.592033 0.224731 Li\n0.421918 0.281362 0.509245 Li\n0.385005 0.039601 0.744658 Li\n0.911444 0.252523 0.500795 Li\n0.411444 0.747477 0.999205 Li\n0.885005 0.960399 0.755342 Li\n0.921918 0.718638 0.990755 Li\n0.377419 0.407967 0.275269 Li\n0.095982 0.394547 0.197586 Li\n0.599593 0.019198 0.553316 Li\n0.857965 0.021767 0.387739 Mn\n0.379076 0.552851 0.864094 Mn\n0.879076 0.447149 0.635906 Mn\n0.357965 0.978233 0.112261 Mn\n0.642035 0.021767 0.887739 Mn\n0.120924 0.552851 0.364094 Mn\n0.620924 0.447149 0.135906 Mn\n0.142035 0.978233 0.612261 Mn\n0.862547 0.258817 0.157833 P\n0.359253 0.783646 0.641460 P\n0.845339 0.827645 0.600113 P\n0.330533 0.361062 0.089185 P\n0.830533 0.638938 0.410815 P\n0.345339 0.172355 0.899887 P\n0.859253 0.216354 0.858540 P\n0.362547 0.741183 0.342167 P\n0.637453 0.258817 0.657833 P\n0.140747 0.783646 0.141460 P\n0.654661 0.827645 0.100113 P\n0.169467 0.361062 0.589185 P\n0.669467 0.638938 0.910815 P\n0.154661 0.172355 0.399887 P\n0.640747 0.216354 0.358540 P\n0.137453 0.741183 0.842167 P\n0.057724 0.019908 0.417931 O\n0.595910 0.585469 0.844771 O\n0.773784 0.765855 0.692194 O\n0.180614 0.321113 0.110858 O\n0.350781 0.511659 0.991832 O\n0.931731 0.136357 0.248435 O\n0.743635 0.887160 0.520703 O\n0.659076 0.055127 0.340867 O\n0.114490 0.552543 0.855696 O\n0.391274 0.610587 0.726723 O\n0.911551 0.217955 0.081271 O\n0.703287 0.228722 0.165611 O\n0.472836 0.816377 0.572898 O\n0.213384 0.770704 0.606080 O\n0.935952 0.680402 0.599613 O\n0.410222 0.201721 0.094561 O\n0.910222 0.798279 0.405439 O\n0.435952 0.319598 0.900387 O\n0.713384 0.229296 0.893920 O\n0.203287 0.771278 0.334389 O\n0.972836 0.183623 0.927102 O\n0.411551 0.782045 0.418729 O\n0.891274 0.389413 0.773277 O\n0.614490 0.447457 0.644304 O\n0.159076 0.944873 0.159133 O\n0.243635 0.112840 0.979297 O\n0.431731 0.863643 0.251565 O\n0.680614 0.678887 0.389142 O\n0.850781 0.488341 0.508168 O\n0.273784 0.234145 0.807806 O\n0.557724 0.980092 0.082069 O\n0.095910 0.414531 0.655229 O\n0.904090 0.585469 0.344771 O\n0.442276 0.019908 0.917931 O\n0.726216 0.765855 0.192194 O\n0.149219 0.511659 0.491832 O\n0.319386 0.321113 0.610858 O\n0.568269 0.136357 0.748435 O\n0.756365 0.887160 0.020703 O\n0.840924 0.055127 0.840867 O\n0.385510 0.552543 0.355696 O\n0.108726 0.610587 0.226723 O\n0.588449 0.217955 0.581271 O\n0.027164 0.816377 0.072898 O\n0.796713 0.228722 0.665611 O\n0.286616 0.770704 0.106080 O\n0.564048 0.680402 0.099613 O\n0.089778 0.201721 0.594561 O\n0.589778 0.798279 0.905439 O\n0.064048 0.319598 0.400387 O\n0.786616 0.229296 0.393920 O\n0.527164 0.183623 0.427102 O\n0.296713 0.771278 0.834389 O\n0.088449 0.782045 0.918729 O\n0.608726 0.389413 0.273277 O\n0.885510 0.447457 0.144304 O\n0.340924 0.944873 0.659133 O\n0.256365 0.112840 0.479297 O\n0.068269 0.863643 0.751565 O\n0.649219 0.488341 0.008168 O\n0.819386 0.678887 0.889142 O\n0.226216 0.234145 0.307806 O\n0.404090 0.414531 0.155229 O\n0.942276 0.980092 0.582069 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.7901243453243163,
"density_atomic": 0.08853291867212264,
"volume": 1265.0661661204977,
"volume_molar": 6.802148681331411,
"formula_full": "Li24 Mn8 P16 O64",
"formula_reduced": "Li3Mn(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -810.20545394,
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"updated_at": "2021-11-28T01:34:58.312000Z",
"spacegroup": 14
},
{
"id": "mp-1222102",
"created_at": "2022-09-04T14:48:19.575508Z",
"structure_string": "Mn12 Si1 P3\n1.0\n4.482619 0.000000 0.000000\n2.218404 6.318606 0.000000\n2.208939 0.013190 6.380597\nMn Si P\n12 1 3\ndirect\n0.640718 0.382480 0.323172 Mn\n0.333261 0.617044 0.674672 Mn\n0.044075 0.321961 0.619280 Mn\n0.979336 0.680605 0.388235 Mn\n0.589720 0.391836 0.948623 Mn\n0.923479 0.612456 0.049169 Mn\n0.462624 0.952376 0.608062 Mn\n0.018585 0.043873 0.395340 Mn\n0.142526 0.185413 0.972501 Mn\n0.306717 0.810884 0.024435 Mn\n0.879147 0.977659 0.815493 Mn\n0.676165 0.024699 0.180968 Mn\n0.202716 0.335024 0.251611 Si\n0.783993 0.662342 0.748118 P\n0.549896 0.252449 0.663443 P\n0.467044 0.748899 0.336878 P\n",
"nsites": 16,
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"elements": [
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"Si",
"P"
],
"chemical_system": "Mn-P-Si",
"density": 7.169285469220914,
"density_atomic": 0.08853307814534633,
"volume": 180.72341248242284,
"volume_molar": 6.802136428729321,
"formula_full": "Mn12 Si1 P3",
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"formula_anonymous": "AB3C12",
"energy": -136.66445186,
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"spacegroup": 1
},
{
"id": "mp-1018886",
"created_at": "2022-09-04T14:47:14.134234Z",
"structure_string": "Pd2 O4\n1.0\n4.597436 0.000000 0.000000\n0.000000 4.597436 0.000000\n0.000000 0.000000 3.206323\nPd O\n2 4\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.808338 0.191662 0.500000 O\n0.191662 0.808338 0.500000 O\n0.308338 0.308338 0.000000 O\n0.691662 0.691662 0.000000 O\n",
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],
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"updated_at": "2021-11-28T01:37:59.653000Z",
"spacegroup": 136
},
{
"id": "mp-1001571",
"created_at": "2022-09-04T14:42:27.220039Z",
"structure_string": "Ca1 Fe1 O3\n1.0\n3.836610 0.000000 0.000000\n0.000000 3.836610 0.000000\n0.000000 0.000000 3.836610\nCa Fe O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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},
{
"id": "mp-774708",
"created_at": "2022-09-04T14:39:20.497554Z",
"structure_string": "Zn4 H48 C12 S16 N24 O16\n1.0\n7.774745 0.000000 0.000000\n0.000000 11.134876 0.000000\n0.000000 0.000000 15.656055\nZn H C S N O\n4 48 12 16 24 16\ndirect\n0.345130 0.067663 0.350801 Zn\n0.345130 0.432337 0.850801 Zn\n0.654870 0.567663 0.350801 Zn\n0.654870 0.932337 0.850801 Zn\n0.383441 0.036207 0.771519 H\n0.139357 0.037724 0.061910 H\n0.326062 0.057518 0.664146 H\n0.921501 0.083872 0.918453 H\n0.708303 0.114782 0.077615 H\n0.814900 0.145316 0.492965 H\n0.661025 0.150743 0.409216 H\n0.290401 0.154392 0.050495 H\n0.055076 0.202664 0.262428 H\n0.986419 0.212830 0.674331 H\n0.033683 0.217635 0.899250 H\n0.596634 0.246581 0.108192 H\n0.596634 0.253419 0.608192 H\n0.033683 0.282365 0.399250 H\n0.986419 0.287170 0.174331 H\n0.055076 0.297336 0.762428 H\n0.290401 0.345608 0.550495 H\n0.661025 0.349257 0.909216 H\n0.814900 0.354684 0.992965 H\n0.708303 0.385218 0.577615 H\n0.921501 0.416128 0.418453 H\n0.326062 0.442482 0.164146 H\n0.139357 0.462276 0.561910 H\n0.383441 0.463793 0.271519 H\n0.616559 0.536207 0.771519 H\n0.860643 0.537724 0.061910 H\n0.673938 0.557518 0.664146 H\n0.078499 0.583872 0.918453 H\n0.291697 0.614782 0.077615 H\n0.185100 0.645316 0.492965 H\n0.338975 0.650743 0.409216 H\n0.709599 0.654392 0.050495 H\n0.944924 0.702664 0.262428 H\n0.013581 0.712830 0.674331 H\n0.966317 0.717635 0.899250 H\n0.403366 0.746581 0.108192 H\n0.403366 0.753419 0.608192 H\n0.966317 0.782365 0.399250 H\n0.013581 0.787170 0.174331 H\n0.944924 0.797336 0.762428 H\n0.709599 0.845608 0.550495 H\n0.338975 0.849257 0.909216 H\n0.185100 0.854684 0.992965 H\n0.291697 0.885218 0.577615 H\n0.078499 0.916128 0.418453 H\n0.673938 0.942482 0.164146 H\n0.860643 0.962276 0.561910 H\n0.616559 0.963793 0.271519 H\n0.334394 0.006190 0.976685 C\n0.603655 0.115012 0.198312 C\n0.938265 0.136250 0.791787 C\n0.938265 0.363750 0.291787 C\n0.603655 0.384988 0.698312 C\n0.334394 0.493810 0.476685 C\n0.665606 0.506190 0.976685 C\n0.396345 0.615012 0.198312 C\n0.061735 0.636250 0.791787 C\n0.061735 0.863750 0.291787 C\n0.396345 0.884988 0.698312 C\n0.665606 0.993810 0.476685 C\n0.832083 0.015721 0.745750 S\n0.496645 0.079439 0.921108 S\n0.510493 0.207384 0.275242 S\n0.510493 0.292616 0.775242 S\n0.496645 0.420561 0.421108 S\n0.832083 0.484279 0.245750 S\n0.167917 0.515721 0.745750 S\n0.503355 0.579439 0.921108 S\n0.489507 0.707384 0.275242 S\n0.489507 0.792616 0.775242 S\n0.503355 0.920561 0.421108 S\n0.167917 0.984279 0.245750 S\n0.157136 0.128509 0.522738 S\n0.157136 0.371491 0.022738 S\n0.842864 0.628509 0.522738 S\n0.842864 0.871491 0.022738 S\n0.643142 0.000523 0.213159 N\n0.253392 0.068147 0.037322 N\n0.713413 0.106540 0.460097 N\n0.959673 0.148210 0.875844 N\n0.640954 0.163016 0.122447 N\n0.000010 0.220389 0.739263 N\n0.000010 0.279611 0.239263 N\n0.640954 0.336984 0.622447 N\n0.959673 0.351790 0.375844 N\n0.713413 0.393460 0.960097 N\n0.253392 0.431853 0.537322 N\n0.643142 0.499477 0.713159 N\n0.356858 0.500523 0.213159 N\n0.746608 0.568147 0.037322 N\n0.286587 0.606540 0.460097 N\n0.040327 0.648210 0.875844 N\n0.359046 0.663016 0.122447 N\n0.999990 0.720389 0.739263 N\n0.999990 0.779611 0.239263 N\n0.359046 0.836984 0.622447 N\n0.040327 0.851790 0.375844 N\n0.286587 0.893460 0.960097 N\n0.746608 0.931853 0.537322 N\n0.356858 0.999477 0.713159 N\n0.875978 0.002744 0.029552 O\n0.186297 0.159853 0.428509 O\n0.310953 0.164306 0.572553 O\n0.003510 0.198531 0.550077 O\n0.003510 0.301469 0.050077 O\n0.310953 0.335694 0.072553 O\n0.186297 0.340147 0.928509 O\n0.875978 0.497256 0.529552 O\n0.124022 0.502744 0.029552 O\n0.813703 0.659853 0.428509 O\n0.689047 0.664306 0.572553 O\n0.996490 0.698531 0.550077 O\n0.996490 0.801469 0.050077 O\n0.689047 0.835694 0.072553 O\n0.813703 0.840147 0.928509 O\n0.124022 0.997256 0.529552 O\n",
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"density": 1.9104475827081087,
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