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{
"id": "mp-1199446",
"created_at": "2022-09-04T14:47:37.714217Z",
"structure_string": "Rb20 Li20 S20 O80\n1.0\n9.562695 0.000000 0.000000\n0.000000 5.323987 0.000000\n0.000000 5.239987 44.282886\nRb Li S O\n20 20 20 80\ndirect\n0.242498 0.877362 0.399122 Rb\n0.757502 0.877362 0.899122 Rb\n0.253160 0.935064 0.299851 Rb\n0.746840 0.935064 0.799851 Rb\n0.242874 0.074421 0.199981 Rb\n0.757126 0.074421 0.699981 Rb\n0.258815 0.178002 0.099149 Rb\n0.741185 0.178002 0.599149 Rb\n0.245876 0.230351 0.999325 Rb\n0.754124 0.230351 0.499325 Rb\n0.258330 0.326199 0.900056 Rb\n0.741670 0.326199 0.400056 Rb\n0.244281 0.469730 0.800117 Rb\n0.755719 0.469730 0.300117 Rb\n0.256403 0.530352 0.699673 Rb\n0.743597 0.530352 0.199673 Rb\n0.242643 0.629870 0.600266 Rb\n0.757357 0.629870 0.100266 Rb\n0.256278 0.773564 0.500207 Rb\n0.743722 0.773564 0.000207 Rb\n0.414120 0.287909 0.436006 Li\n0.585880 0.287909 0.936006 Li\n0.085419 0.381570 0.335832 Li\n0.914581 0.381570 0.835832 Li\n0.414100 0.553407 0.236233 Li\n0.585900 0.553407 0.736233 Li\n0.085322 0.590595 0.135829 Li\n0.914678 0.590595 0.635829 Li\n0.413730 0.676242 0.035908 Li\n0.586270 0.676242 0.535908 Li\n0.082523 0.839094 0.935989 Li\n0.917477 0.839094 0.435989 Li\n0.415307 0.952965 0.835843 Li\n0.584693 0.952965 0.335843 Li\n0.088227 0.980819 0.735733 Li\n0.911773 0.980819 0.235733 Li\n0.415960 0.140323 0.635824 Li\n0.584040 0.140323 0.135824 Li\n0.083035 0.252852 0.535935 Li\n0.916965 0.252852 0.035935 Li\n0.082145 0.320607 0.458377 S\n0.917855 0.320607 0.958377 S\n0.417503 0.426955 0.358463 S\n0.582497 0.426955 0.858463 S\n0.079016 0.462208 0.258254 S\n0.920984 0.462208 0.758254 S\n0.417622 0.621402 0.158408 S\n0.582378 0.621402 0.658408 S\n0.082908 0.725505 0.058448 S\n0.917092 0.725505 0.558448 S\n0.418624 0.760843 0.958388 S\n0.581376 0.760843 0.458388 S\n0.081974 0.859394 0.858462 S\n0.918026 0.859394 0.358462 S\n0.419637 0.024979 0.758250 S\n0.580363 0.024979 0.258250 S\n0.081270 0.063568 0.658083 S\n0.918730 0.063568 0.158083 S\n0.417600 0.155683 0.558310 S\n0.582400 0.155683 0.058310 S\n0.081972 0.276256 0.491940 O\n0.918028 0.276256 0.991940 O\n0.405379 0.383351 0.391973 O\n0.594621 0.383351 0.891973 O\n0.092480 0.455609 0.291691 O\n0.907520 0.455609 0.791691 O\n0.415963 0.578578 0.192097 O\n0.584037 0.578578 0.692097 O\n0.098651 0.684142 0.091957 O\n0.901349 0.684142 0.591957 O\n0.417782 0.758502 0.991830 O\n0.582218 0.758502 0.491830 O\n0.091686 0.845074 0.891974 O\n0.908314 0.845074 0.391974 O\n0.402437 0.972726 0.791648 O\n0.597563 0.972726 0.291648 O\n0.080673 0.059724 0.691643 O\n0.919327 0.059724 0.191643 O\n0.402282 0.152576 0.591667 O\n0.597718 0.152576 0.091667 O\n0.217656 0.234182 0.446795 O\n0.782344 0.234182 0.946795 O\n0.285660 0.347284 0.344562 O\n0.714340 0.347284 0.844562 O\n0.211205 0.558928 0.243565 O\n0.788795 0.558928 0.743565 O\n0.281765 0.538404 0.146690 O\n0.718235 0.538404 0.646690 O\n0.212302 0.641307 0.044009 O\n0.787698 0.641307 0.544009 O\n0.281164 0.854804 0.945986 O\n0.718836 0.854804 0.445986 O\n0.215303 0.960070 0.844733 O\n0.784697 0.960070 0.344733 O\n0.290330 0.949721 0.743070 O\n0.709670 0.949721 0.243070 O\n0.218417 0.160605 0.646034 O\n0.781583 0.160605 0.146034 O\n0.285470 0.247603 0.543167 O\n0.714530 0.247603 0.043167 O\n0.063678 0.596591 0.448637 O\n0.936322 0.596591 0.948637 O\n0.441916 0.702075 0.349069 O\n0.558084 0.702075 0.849069 O\n0.959654 0.628744 0.247617 O\n0.040346 0.628744 0.747617 O\n0.438837 0.896301 0.148556 O\n0.561163 0.896301 0.648556 O\n0.059889 0.000694 0.048975 O\n0.940111 0.000694 0.548975 O\n0.533044 0.929070 0.945290 O\n0.466956 0.929070 0.445290 O\n0.963338 0.027268 0.847579 O\n0.036662 0.027268 0.347579 O\n0.445169 0.301176 0.750016 O\n0.554831 0.301176 0.250016 O\n0.966315 0.229918 0.644955 O\n0.033685 0.229918 0.144955 O\n0.536171 0.323495 0.547531 O\n0.463829 0.323495 0.047531 O\n0.964678 0.176296 0.446522 O\n0.035322 0.176296 0.946522 O\n0.537686 0.278822 0.348528 O\n0.462314 0.278822 0.848528 O\n0.051940 0.200374 0.250765 O\n0.948060 0.200374 0.750765 O\n0.534202 0.473341 0.146999 O\n0.465798 0.473341 0.646999 O\n0.960189 0.579118 0.049359 O\n0.039811 0.579118 0.549359 O\n0.441940 0.497971 0.950868 O\n0.558060 0.497971 0.450868 O\n0.056889 0.599876 0.849980 O\n0.943111 0.599876 0.349980 O\n0.541771 0.879495 0.748754 O\n0.458229 0.879495 0.248754 O\n0.059905 0.800590 0.650430 O\n0.940095 0.800590 0.150430 O\n0.446596 0.892806 0.551415 O\n0.553404 0.892806 0.051415 O\n",
"nsites": 140,
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"elements": [
"Rb",
"Li",
"S",
"O"
],
"chemical_system": "Li-O-Rb-S",
"density": 2.7763316379628473,
"density_atomic": 0.06209760180176971,
"volume": 2254.515407002564,
"volume_molar": 9.697863661827236,
"formula_full": "Rb20 Li20 S20 O80",
"formula_reduced": "RbLiSO4",
"formula_anonymous": "ABCD4",
"energy": -858.1230692,
"energy_per_atom": -6.129450494285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:14.777000Z",
"spacegroup": 7
},
{
"id": "mp-1223326",
"created_at": "2022-09-04T14:47:37.740687Z",
"structure_string": "La12 Mg8 Ta4 O36\n1.0\n5.727390 0.000000 0.000000\n0.000000 8.027824 0.000000\n0.000000 8.037747 16.908834\nLa Mg Ta O\n12 8 4 36\ndirect\n0.965938 0.098113 0.661139 La\n0.959943 0.420072 0.343937 La\n0.951580 0.727086 0.003588 La\n0.540057 0.420072 0.843937 La\n0.548420 0.727086 0.503588 La\n0.534062 0.098113 0.161139 La\n0.048420 0.272914 0.996412 La\n0.040057 0.579928 0.656063 La\n0.034062 0.901887 0.338861 La\n0.465938 0.901887 0.838861 La\n0.451580 0.272914 0.496412 La\n0.459943 0.579928 0.156063 La\n0.003368 0.667773 0.831062 Mg\n0.000000 0.000000 0.500000 Mg\n0.996632 0.332227 0.168938 Mg\n0.500000 0.000000 0.000000 Mg\n0.503368 0.332227 0.668938 Mg\n0.496632 0.667773 0.331062 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.498568 0.831755 0.666816 Ta\n0.501432 0.168245 0.333184 Ta\n0.998568 0.168245 0.833184 Ta\n0.001432 0.831755 0.166816 Ta\n0.797279 0.523981 0.929013 O\n0.783843 0.853098 0.600812 O\n0.784369 0.182309 0.267725 O\n0.715631 0.182309 0.767725 O\n0.702721 0.523981 0.429013 O\n0.716157 0.853098 0.100812 O\n0.215631 0.817691 0.732275 O\n0.216157 0.146902 0.399188 O\n0.202721 0.476019 0.070987 O\n0.283843 0.146902 0.899188 O\n0.297279 0.476019 0.570987 O\n0.284369 0.817691 0.232275 O\n0.294539 0.557753 0.899935 O\n0.299240 0.876195 0.573442 O\n0.298371 0.218154 0.238266 O\n0.201629 0.218154 0.738266 O\n0.205461 0.557753 0.399935 O\n0.200760 0.876195 0.073442 O\n0.701629 0.781846 0.761734 O\n0.700760 0.123805 0.426558 O\n0.705461 0.442247 0.100065 O\n0.799240 0.123805 0.926558 O\n0.794539 0.442247 0.600065 O\n0.798371 0.781846 0.261734 O\n0.531227 0.781406 0.971726 O\n0.522839 0.102994 0.638860 O\n0.521351 0.439628 0.301207 O\n0.978649 0.439628 0.801207 O\n0.968773 0.781406 0.471726 O\n0.977161 0.102994 0.138860 O\n0.478649 0.560372 0.698793 O\n0.477161 0.897006 0.361140 O\n0.468773 0.218594 0.028274 O\n0.022839 0.897006 0.861140 O\n0.031227 0.218594 0.528274 O\n0.021351 0.560372 0.198793 O\n",
"nsites": 60,
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"elements": [
"La",
"Mg",
"Ta",
"O"
],
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"density": 6.751740071785866,
"density_atomic": 0.07717612881346915,
"volume": 777.4424672817809,
"volume_molar": 7.803113284620966,
"formula_full": "La12 Mg8 Ta4 O36",
"formula_reduced": "La3Mg2TaO9",
"formula_anonymous": "AB2C3D9",
"energy": -513.87409317,
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"updated_at": "2021-11-28T01:38:07.783000Z",
"spacegroup": 14
},
{
"id": "mp-1185360",
"created_at": "2022-09-04T14:47:37.834433Z",
"structure_string": "Li1 Mn1 Ir2\n1.0\n0.000000 2.944692 2.944692\n2.944692 0.000000 2.944692\n2.944692 2.944692 0.000000\nLi Mn Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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"Mn",
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],
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"density": 14.512393748998573,
"density_atomic": 0.07832679679010106,
"volume": 51.06809117598844,
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"formula_full": "Li1 Mn1 Ir2",
"formula_reduced": "LiMnIr2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:15.046000Z",
"spacegroup": 225
},
{
"id": "mp-1093813",
"created_at": "2022-09-04T14:47:37.852554Z",
"structure_string": "Cr1 Ga1 Tc2\n1.0\n-4.612810 5.178686 7.298910\n4.612810 -5.178686 7.298910\n4.612810 5.178686 -7.298910\nCr Ga Tc\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.000000 0.231431 0.231431 Tc\n0.000000 0.768569 0.768569 Tc\n",
"nsites": 4,
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"elements": [
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],
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"volume": 697.4340484113569,
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"formula_full": "Cr1 Ga1 Tc2",
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"updated_at": "2021-11-28T01:38:19.212000Z",
"spacegroup": 71
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{
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"created_at": "2022-09-04T14:47:37.875462Z",
"structure_string": "Ce1 Mg2 Si2\n1.0\n4.209374 0.000000 0.000000\n0.000000 4.209374 0.000000\n0.000000 0.000000 5.819168\nCe Mg Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.802892 Si\n0.500000 0.500000 0.197108 Si\n",
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],
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"volume": 103.10884546019774,
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"formula_full": "Ce1 Mg2 Si2",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:38:16.348000Z",
"spacegroup": 123
},
{
"id": "mp-1079575",
"created_at": "2022-09-04T14:47:37.900980Z",
"structure_string": "Sm2 In2 Co4\n1.0\n4.039617 0.000000 0.000000\n0.000000 5.054555 0.000000\n0.000000 0.000000 7.190503\nSm In Co\n2 2 4\ndirect\n0.500000 0.750000 0.717404 Sm\n0.500000 0.250000 0.282596 Sm\n0.000000 0.750000 0.346699 In\n0.000000 0.250000 0.653301 In\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.750000 0.090977 Co\n0.500000 0.250000 0.909023 Co\n",
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],
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"formula_full": "Sm2 In2 Co4",
"formula_reduced": "SmInCo2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:10.985000Z",
"spacegroup": 51
},
{
"id": "mp-1217720",
"created_at": "2022-09-04T14:47:38.128250Z",
"structure_string": "Tb2 Mn3 Sb3 O14\n1.0\n3.684835 6.181509 0.000000\n-3.684835 6.181509 0.000000\n0.000000 4.084801 6.045937\nTb Mn Sb O\n2 3 3 14\ndirect\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.883337 0.883337 0.869802 O\n0.116663 0.116663 0.130198 O\n0.591227 0.591227 0.147978 O\n0.171632 0.171632 0.571997 O\n0.173148 0.571862 0.587001 O\n0.579572 0.170820 0.174441 O\n0.170820 0.579572 0.174441 O\n0.571862 0.173148 0.587001 O\n0.408773 0.408773 0.852022 O\n0.828368 0.828368 0.428003 O\n0.826852 0.428138 0.412999 O\n0.420428 0.829180 0.825559 O\n0.829180 0.420428 0.825559 O\n0.428138 0.826852 0.412999 O\n",
"nsites": 22,
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"formula_full": "Tb2 Mn3 Sb3 O14",
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{
"id": "mp-1205660",
"created_at": "2022-09-04T14:47:38.357718Z",
"structure_string": "Na1 In1 N2 F6\n1.0\n0.000000 4.343846 4.343846\n4.343846 0.000000 4.343846\n4.343846 4.343846 0.000000\nNa In N F\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n0.758684 0.241316 0.241316 F\n0.241316 0.758684 0.758684 F\n0.241316 0.758684 0.241316 F\n0.758684 0.241316 0.758684 F\n0.241316 0.241316 0.758684 F\n0.758684 0.758684 0.241316 F\n",
"nsites": 10,
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"elements": [
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"N",
"F"
],
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"formula_full": "Na1 In1 N2 F6",
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"formula_anonymous": "ABC2D6",
"energy": -38.95943904,
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"updated_at": "2021-11-28T01:38:12.027000Z",
"spacegroup": 225
},
{
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