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{
"id": "mp-1112341",
"created_at": "2022-09-04T14:39:24.568030Z",
"structure_string": "Cs3 Y1 Cl6\n1.0\n0.000000 5.932914 5.932914\n5.932914 0.000000 5.932914\n5.932914 5.932914 0.000000\nCs Y Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Y\n0.777046 0.222954 0.222954 Cl\n0.222954 0.222954 0.777046 Cl\n0.222954 0.777046 0.777046 Cl\n0.222954 0.777046 0.222954 Cl\n0.777046 0.222954 0.777046 Cl\n0.777046 0.777046 0.222954 Cl\n",
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"formula_full": "Cs3 Y1 Cl6",
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{
"id": "mp-1003311",
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"structure_string": "Ca1 Mn2 O4\n1.0\n3.267486 0.000507 0.585298\n0.597842 -5.020130 0.459401\n1.916103 -2.502191 -5.032150\nCa Mn O\n1 2 4\ndirect\n0.249942 0.250012 0.500010 Ca\n0.555044 0.531324 0.960019 Mn\n0.944851 0.968696 0.040048 Mn\n0.102605 0.781585 0.801075 O\n0.397292 0.718420 0.198939 O\n0.656770 0.274063 0.783026 O\n0.843119 0.225937 0.216998 O\n",
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"formula_full": "Ca1 Mn2 O4",
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"spacegroup": 2
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{
"id": "mp-558125",
"created_at": "2022-09-04T14:39:24.653109Z",
"structure_string": "Ba6 Ti6 O18\n1.0\n2.920333 -5.008701 0.000000\n2.920333 5.008701 0.000000\n0.000000 0.000000 14.142081\nBa Ti O\n6 6 18\ndirect\n0.348996 0.681647 0.403844 Ba\n0.681647 0.348996 0.596156 Ba\n0.651004 0.318353 0.903844 Ba\n0.999568 0.000432 0.250000 Ba\n0.000432 0.999568 0.750000 Ba\n0.318353 0.651004 0.096156 Ba\n0.358095 0.694397 0.654229 Ti\n0.694397 0.358095 0.345771 Ti\n0.970648 0.970648 0.000000 Ti\n0.305603 0.641905 0.845771 Ti\n0.029352 0.029352 0.500000 Ti\n0.641905 0.305603 0.154229 Ti\n0.166076 0.835726 0.919706 O\n0.836603 0.673765 0.080685 O\n0.518738 0.031640 0.246175 O\n0.832596 0.664673 0.419157 O\n0.835726 0.166076 0.080294 O\n0.163397 0.326235 0.580685 O\n0.664673 0.832596 0.580843 O\n0.968360 0.481262 0.253825 O\n0.479831 0.520169 0.750000 O\n0.164274 0.833924 0.580294 O\n0.335327 0.167404 0.080843 O\n0.520169 0.479831 0.250000 O\n0.673765 0.836603 0.919315 O\n0.833924 0.164274 0.419706 O\n0.326235 0.163397 0.419315 O\n0.481262 0.968360 0.746175 O\n0.031640 0.518738 0.753825 O\n0.167404 0.335327 0.919157 O\n",
"nsites": 30,
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"elements": [
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"Ti",
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],
"chemical_system": "Ba-O-Ti",
"density": 5.615825036499397,
"density_atomic": 0.07251376517957876,
"volume": 413.71455372239535,
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"formula_full": "Ba6 Ti6 O18",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -252.61805352,
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"spacegroup": 20
},
{
"id": "mp-1221646",
"created_at": "2022-09-04T14:39:24.722349Z",
"structure_string": "Mn1 Cd1 Se2\n1.0\n-2.148184 -3.720234 0.000107\n-4.296367 0.000000 0.000000\n0.000000 0.000202 -6.960271\nMn Cd Se\n1 1 2\ndirect\n0.333395 0.333303 0.001846 Mn\n0.666617 0.666692 0.498286 Cd\n0.666639 0.666680 0.111540 Se\n0.333349 0.333325 0.638329 Se\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Cd-Mn-Se",
"density": 4.855053873950632,
"density_atomic": 0.0359552417124943,
"volume": 111.24942593863905,
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"formula_full": "Mn1 Cd1 Se2",
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"formula_anonymous": "ABC2",
"energy": -20.00905105,
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"updated_at": "2021-11-28T01:34:42.281000Z",
"spacegroup": 156
},
{
"id": "mp-783919",
"created_at": "2022-09-04T14:39:24.742579Z",
"structure_string": "Li8 Mn2 Fe6 P8 O32\n1.0\n7.729617 0.000000 0.000000\n-1.871167 7.510893 0.000000\n-0.009935 -0.017571 10.517013\nLi Mn Fe P O\n8 2 6 8 32\ndirect\n0.249515 0.250161 0.499489 Li\n0.500000 0.000000 0.500000 Li\n0.750485 0.749839 0.500511 Li\n0.000000 0.500000 0.500000 Li\n0.249628 0.749969 0.000515 Li\n0.500000 0.500000 0.000000 Li\n0.750372 0.250031 0.999485 Li\n0.000000 0.000000 0.000000 Li\n0.614710 0.364239 0.282419 Mn\n0.385290 0.635761 0.717581 Mn\n0.612793 0.863000 0.217393 Fe\n0.112397 0.362137 0.217427 Fe\n0.113022 0.863429 0.282437 Fe\n0.886978 0.136571 0.717563 Fe\n0.387207 0.137000 0.782607 Fe\n0.887603 0.637863 0.782573 Fe\n0.332636 0.082604 0.095070 P\n0.835342 0.585387 0.094279 P\n0.331254 0.583393 0.403394 P\n0.833683 0.081586 0.404475 P\n0.166317 0.918414 0.595525 P\n0.668746 0.416607 0.596606 P\n0.164658 0.414613 0.905721 P\n0.667364 0.917396 0.904930 P\n0.728741 0.978876 0.042047 O\n0.227628 0.477630 0.042370 O\n0.996387 0.746313 0.097809 O\n0.494463 0.244299 0.097961 O\n0.368059 0.915148 0.165419 O\n0.666831 0.620431 0.164279 O\n0.165070 0.117905 0.165394 O\n0.870289 0.417013 0.164171 O\n0.663594 0.112504 0.334844 O\n0.869607 0.913461 0.334968 O\n0.362709 0.413744 0.333995 O\n0.163489 0.619925 0.334170 O\n0.494498 0.743158 0.400825 O\n0.993406 0.244499 0.400601 O\n0.729456 0.477782 0.459258 O\n0.227107 0.978787 0.458000 O\n0.270544 0.522218 0.540742 O\n0.772893 0.021213 0.542000 O\n0.505502 0.256842 0.599175 O\n0.006594 0.755501 0.599399 O\n0.130393 0.086539 0.665032 O\n0.336406 0.887496 0.665156 O\n0.637291 0.586256 0.666005 O\n0.836511 0.380075 0.665830 O\n0.333169 0.379569 0.835721 O\n0.631941 0.084852 0.834581 O\n0.129711 0.582987 0.835829 O\n0.834930 0.882095 0.834606 O\n0.003613 0.253687 0.902191 O\n0.505537 0.755701 0.902039 O\n0.271259 0.021124 0.957953 O\n0.772372 0.522370 0.957630 O\n",
"nsites": 56,
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"elements": [
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"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.427378867020334,
"density_atomic": 0.09171620278932019,
"volume": 610.579137566747,
"volume_molar": 6.566059842047062,
"formula_full": "Li8 Mn2 Fe6 P8 O32",
"formula_reduced": "Li4MnFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -426.98331543,
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"spacegroup": 2
},
{
"id": "mp-1205075",
"created_at": "2022-09-04T14:39:24.753883Z",
"structure_string": "K4 Ba8 Cd8 Sb12\n1.0\n5.033294 0.000000 0.000000\n0.000000 13.362707 0.000000\n0.000000 0.000000 17.034583\nK Ba Cd Sb\n4 8 8 12\ndirect\n0.250000 0.398863 0.445725 K\n0.250000 0.898863 0.054275 K\n0.750000 0.601137 0.554275 K\n0.750000 0.101137 0.945725 K\n0.250000 0.099655 0.572346 Ba\n0.250000 0.599655 0.927654 Ba\n0.750000 0.900345 0.427654 Ba\n0.750000 0.400345 0.072346 Ba\n0.250000 0.372846 0.710394 Ba\n0.250000 0.872846 0.789606 Ba\n0.750000 0.627154 0.289606 Ba\n0.750000 0.127154 0.210394 Ba\n0.250000 0.304176 0.916348 Cd\n0.250000 0.804176 0.583652 Cd\n0.750000 0.695824 0.083652 Cd\n0.750000 0.195824 0.416348 Cd\n0.250000 0.365191 0.216499 Cd\n0.250000 0.865191 0.283501 Cd\n0.750000 0.634809 0.783501 Cd\n0.750000 0.134809 0.716499 Cd\n0.250000 0.078113 0.365272 Sb\n0.250000 0.578113 0.134728 Sb\n0.750000 0.921887 0.634728 Sb\n0.750000 0.421887 0.865272 Sb\n0.250000 0.133658 0.803500 Sb\n0.250000 0.633658 0.696500 Sb\n0.750000 0.866342 0.196500 Sb\n0.750000 0.366342 0.303500 Sb\n0.250000 0.713077 0.424300 Sb\n0.250000 0.213077 0.075700 Sb\n0.750000 0.286923 0.575700 Sb\n0.750000 0.786923 0.924300 Sb\n",
"nsites": 32,
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"elements": [
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],
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"volume": 1145.7193588238788,
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"formula_full": "K4 Ba8 Cd8 Sb12",
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{
"id": "mp-758619",
"created_at": "2022-09-04T14:39:24.770951Z",
"structure_string": "K8 P8 H8 O24 F8\n1.0\n14.266862 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.039525 7.762072\nK P H O F\n8 8 8 24 8\ndirect\n0.174381 0.122942 0.073629 K\n0.641972 0.196193 0.407309 K\n0.402070 0.194608 0.719129 K\n0.906459 0.491422 0.810090 K\n0.406459 0.508578 0.189910 K\n0.902070 0.805392 0.280871 K\n0.141972 0.803807 0.592691 K\n0.674381 0.877058 0.926371 K\n0.416198 0.054208 0.216692 P\n0.159654 0.301977 0.596725 P\n0.896062 0.297046 0.286785 P\n0.644263 0.352962 0.879647 P\n0.144263 0.647038 0.120353 P\n0.396062 0.702954 0.713215 P\n0.659654 0.698023 0.403275 P\n0.916198 0.945792 0.783308 P\n0.850964 0.128494 0.589791 H\n0.756584 0.312235 0.077627 H\n0.997760 0.423930 0.483116 H\n0.220150 0.456991 0.376480 H\n0.720150 0.543009 0.623520 H\n0.497760 0.576070 0.516884 H\n0.256584 0.687765 0.922373 H\n0.350964 0.871506 0.410209 H\n0.851288 0.108631 0.720494 O\n0.371666 0.148702 0.065986 O\n0.453213 0.164431 0.363801 O\n0.839645 0.163507 0.391743 O\n0.202468 0.199665 0.742981 O\n0.602271 0.217232 0.760758 O\n0.691576 0.258254 0.040660 O\n0.848271 0.380814 0.132459 O\n0.069385 0.406702 0.621735 O\n0.236517 0.420293 0.502785 O\n0.943798 0.449691 0.394921 O\n0.206024 0.497137 0.191239 O\n0.706024 0.502863 0.808761 O\n0.443798 0.550309 0.605079 O\n0.736517 0.579707 0.497215 O\n0.569385 0.593298 0.378265 O\n0.348271 0.619186 0.867541 O\n0.191576 0.741746 0.959340 O\n0.102271 0.782768 0.239242 O\n0.702468 0.800335 0.257019 O\n0.339645 0.836493 0.608257 O\n0.953213 0.835569 0.636199 O\n0.871666 0.851298 0.934014 O\n0.351288 0.891369 0.279506 O\n0.004831 0.055815 0.859603 F\n0.134717 0.154265 0.449098 F\n0.983746 0.185755 0.212325 F\n0.558003 0.456789 0.970414 F\n0.058003 0.543211 0.029586 F\n0.483746 0.814245 0.787675 F\n0.634717 0.845735 0.550902 F\n0.504831 0.944185 0.140397 F\n",
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"formula_full": "K8 P8 H8 O24 F8",
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{
"id": "mp-715572",
"created_at": "2022-09-04T14:39:24.854271Z",
"structure_string": "Fe16 O24\n1.0\n-3.877005 6.738987 -2.717384\n3.845197 6.736810 2.757270\n7.743987 -0.026597 -2.768267\nFe O\n16 24\ndirect\n0.786070 0.968219 0.249597 Fe\n0.462866 0.751243 0.213078 Fe\n0.212963 0.037702 0.750711 Fe\n0.247812 0.784010 0.465117 Fe\n0.291592 0.460191 0.251467 Fe\n0.751887 0.216628 0.539392 Fe\n0.243335 0.288806 0.961015 Fe\n0.747662 0.717625 0.033882 Fe\n0.712504 0.537876 0.749767 Fe\n0.040149 0.249047 0.288938 Fe\n0.961328 0.749139 0.712990 Fe\n0.535806 0.252130 0.785641 Fe\n0.999183 0.501284 0.495860 Fe\n0.000091 0.996605 0.000820 Fe\n0.501697 0.499565 0.001037 Fe\n0.500053 0.998447 0.498233 Fe\n0.992539 0.046123 0.231404 O\n0.224486 0.727548 0.229768 O\n0.730953 0.775220 0.773762 O\n0.724298 0.001499 0.452217 O\n0.225637 0.042742 0.004683 O\n0.952545 0.275457 0.494503 O\n0.549583 0.457408 0.272909 O\n0.454774 0.773320 0.952206 O\n0.766956 0.959737 0.992139 O\n0.050567 0.499563 0.274707 O\n0.223886 0.544915 0.960233 O\n0.494896 0.235823 0.539434 O\n0.274923 0.995468 0.547272 O\n0.507140 0.763478 0.459274 O\n0.773702 0.274438 0.767323 O\n0.451433 0.543447 0.724120 O\n0.545846 0.230037 0.046046 O\n0.957885 0.492353 0.732873 O\n0.776056 0.458427 0.042057 O\n0.277293 0.262062 0.732619 O\n0.048368 0.723635 0.508514 O\n0.727391 0.732186 0.270630 O\n0.004288 0.954221 0.768091 O\n0.269555 0.222373 0.225675 O\n",
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{
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