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{
"id": "mp-1220114",
"created_at": "2022-09-04T14:48:16.116061Z",
"structure_string": "Ni1 Ag2 Sn3 S8\n1.0\n6.442351 -3.827308 0.000000\n6.442351 3.827308 0.000000\n4.168602 0.000000 6.226951\nNi Ag Sn S\n1 2 3 8\ndirect\n0.500000 0.500000 0.500000 Ni\n0.893818 0.893818 0.893818 Ag\n0.106182 0.106182 0.106182 Ag\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.271161 0.714024 0.271161 S\n0.252779 0.252779 0.252779 S\n0.285976 0.728839 0.728839 S\n0.728839 0.728839 0.285976 S\n0.728839 0.285976 0.728839 S\n0.747221 0.747221 0.747221 S\n0.714024 0.271161 0.271161 S\n0.271161 0.271161 0.714024 S\n",
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{
"id": "mp-1035468",
"created_at": "2022-09-04T14:48:16.120874Z",
"structure_string": "Hf1 Mg14 Fe1 O16\n1.0\n8.659263 0.000000 -0.000000\n-0.000000 8.659263 -0.000000\n0.000000 0.000000 4.299323\nHf Mg Fe O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.249516 0.500000 Mg\n-0.000000 0.750484 0.500000 Mg\n0.500000 0.242649 0.500000 Mg\n0.500000 0.757351 0.500000 Mg\n0.249516 -0.000000 0.500000 Mg\n0.242649 0.500000 0.500000 Mg\n0.750484 -0.000000 0.500000 Mg\n0.757351 0.500000 0.500000 Mg\n0.242606 0.242606 -0.000000 Mg\n0.242606 0.757394 0.000000 Mg\n0.757394 0.242606 0.000000 Mg\n0.757394 0.757394 0.000000 Mg\n-0.000000 -0.000000 0.000000 Fe\n0.260158 -0.000000 0.000000 O\n0.247612 0.500000 -0.000000 O\n0.739842 -0.000000 -0.000000 O\n0.752388 0.500000 0.000000 O\n0.249896 0.249896 0.500000 O\n0.249896 0.750104 0.500000 O\n0.750104 0.249896 0.500000 O\n0.750104 0.750104 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.260158 -0.000000 O\n-0.000000 0.739842 -0.000000 O\n0.500000 0.247612 0.000000 O\n0.500000 0.752388 0.000000 O\n",
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],
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"density": 4.2783536872608074,
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"volume": 322.3754301438556,
"volume_molar": 6.066844430912018,
"formula_full": "Hf1 Mg14 Fe1 O16",
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"energy": -210.77226236,
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"spacegroup": 123
},
{
"id": "mp-694988",
"created_at": "2022-09-04T14:48:16.126867Z",
"structure_string": "Na3 Ca10 Mn7 V12 O48\n1.0\n10.404787 0.011799 -3.695569\n-5.187537 9.023196 -3.682561\n-0.000848 0.014648 11.084565\nNa Ca Mn V O\n3 10 7 12 48\ndirect\n0.124488 0.375067 0.750217 Na\n0.622755 0.872414 0.744563 Na\n0.374937 0.126858 0.252990 Na\n0.249579 0.870552 0.618342 Ca\n0.131213 0.254629 0.377979 Ca\n0.366902 0.743804 0.124909 Ca\n0.250167 0.376344 0.126566 Ca\n0.746955 0.625269 0.872295 Ca\n0.629118 0.250172 0.871692 Ca\n0.873191 0.752452 0.625756 Ca\n0.499892 0.998848 0.999698 Ca\n0.752753 0.126860 0.382709 Ca\n0.879998 0.625210 0.253207 Ca\n0.004564 0.502669 0.501578 Mn\n0.003433 0.499277 0.000841 Mn\n0.498612 0.996520 0.500366 Mn\n0.999946 0.000492 0.999587 Mn\n0.496229 0.500440 0.498334 Mn\n0.497086 0.499262 0.997086 Mn\n0.001025 0.002879 0.502862 Mn\n0.119182 0.746889 0.874339 V\n0.125830 0.876164 0.249783 V\n0.373136 0.620297 0.745840 V\n0.247107 0.125969 0.870916 V\n0.249137 0.624379 0.373393 V\n0.376525 0.250832 0.626742 V\n0.625096 0.749370 0.372998 V\n0.754077 0.873629 0.130558 V\n0.626465 0.378536 0.253998 V\n0.749881 0.375450 0.625925 V\n0.874402 0.124099 0.749448 V\n0.880871 0.255407 0.127273 V\n0.101202 0.981852 0.691796 O\n0.114510 0.602808 0.906909 O\n0.012000 0.299464 0.897740 O\n0.087862 0.711984 0.696343 O\n0.090269 0.880376 0.395023 O\n0.098882 0.625109 0.412805 O\n0.195777 0.478687 0.598369 O\n0.396024 0.793429 0.775263 O\n0.289561 0.305977 0.910613 O\n0.385465 0.598726 0.898845 O\n0.302534 0.904307 0.288425 O\n0.020492 0.213269 0.122943 O\n0.195998 0.206352 0.588171 O\n0.212040 0.583897 0.184980 O\n0.392094 0.810993 0.516382 O\n0.294984 0.888766 0.015787 O\n0.287297 0.474160 0.372547 O\n0.115087 0.014811 0.211060 O\n0.516468 0.612943 0.712523 O\n0.393961 0.095892 0.871916 O\n0.518112 0.395110 0.807770 O\n0.381845 0.291811 0.489005 O\n0.410997 0.105437 0.620277 O\n0.791626 0.881020 0.991761 O\n0.208081 0.118023 0.009115 O\n0.589468 0.894695 0.378615 O\n0.621283 0.708258 0.511101 O\n0.485209 0.605312 0.193736 O\n0.608789 0.905382 0.130636 O\n0.485843 0.387200 0.288318 O\n0.884099 0.983938 0.788129 O\n0.709808 0.516331 0.619798 O\n0.706204 0.112869 0.985507 O\n0.608519 0.195784 0.490951 O\n0.789192 0.412678 0.807068 O\n0.805531 0.789188 0.407884 O\n0.975887 0.785645 0.876540 O\n0.697769 0.098072 0.711816 O\n0.621477 0.408841 0.105879 O\n0.715182 0.693136 0.093038 O\n0.603648 0.205633 0.225754 O\n0.805475 0.522161 0.398939 O\n0.891792 0.380974 0.587181 O\n0.902254 0.114749 0.599512 O\n0.909717 0.287358 0.303719 O\n0.984307 0.696695 0.104688 O\n0.881792 0.400915 0.093850 O\n0.899034 0.017945 0.308181 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
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],
"chemical_system": "Ca-Mn-Na-O-V",
"density": 3.55890984180334,
"density_atomic": 0.07676361625575336,
"volume": 1042.160386679335,
"volume_molar": 7.845045678848731,
"formula_full": "Na3 Ca10 Mn7 V12 O48",
"formula_reduced": "Na3Ca10Mn7V12O48",
"formula_anonymous": "A3B7C10D12E48",
"energy": -651.4350364100001,
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"spacegroup": 1
},
{
"id": "mp-1028214",
"created_at": "2022-09-04T14:48:16.129627Z",
"structure_string": "Sr1 Ca1 Mg14\n1.0\n6.667800 -0.011450 0.000000\n-3.343815 5.791658 0.000000\n0.000000 0.000000 10.662681\nSr Ca Mg\n1 1 14\ndirect\n0.169536 0.834768 0.125000 Sr\n0.174100 0.337050 0.125000 Ca\n0.165062 0.332531 0.625000 Mg\n0.166096 0.833048 0.625000 Mg\n0.662799 0.333004 0.125000 Mg\n0.668041 0.333112 0.625000 Mg\n0.662799 0.829795 0.125000 Mg\n0.668041 0.834928 0.625000 Mg\n0.340804 0.173220 0.389295 Mg\n0.340804 0.173220 0.860705 Mg\n0.340804 0.667585 0.389295 Mg\n0.340804 0.667585 0.860705 Mg\n0.827221 0.163611 0.377807 Mg\n0.827221 0.163611 0.872193 Mg\n0.822932 0.661466 0.382603 Mg\n0.822932 0.661466 0.867397 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.8890530342964054,
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"volume": 411.3590946418816,
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"formula_full": "Sr1 Ca1 Mg14",
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"updated_at": "2021-11-28T01:38:55.055000Z",
"spacegroup": 38
},
{
"id": "mp-1094538",
"created_at": "2022-09-04T14:48:16.131628Z",
"structure_string": "Mg3 Sb1\n1.0\n-1.641801 2.749689 5.196538\n1.641801 -2.749689 5.196538\n1.641801 2.749689 -5.196538\nMg Sb\n3 1\ndirect\n0.165691 0.500000 0.665691 Mg\n0.248381 0.249878 0.998503 Mg\n0.748625 0.750122 0.998503 Mg\n0.670637 0.000000 0.670637 Sb\n",
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"volume": 93.83788072279955,
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"formula_full": "Mg3 Sb1",
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"spacegroup": 44
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{
"id": "mp-1079059",
"created_at": "2022-09-04T14:48:16.134265Z",
"structure_string": "Er4 In2 Au4\n1.0\n7.975671 0.000000 0.000000\n0.000000 7.975671 0.000000\n0.000000 0.000000 3.650365\nEr In Au\n4 2 4\ndirect\n0.670569 0.170569 0.500000 Er\n0.329431 0.829431 0.500000 Er\n0.170569 0.329431 0.500000 Er\n0.829431 0.670569 0.500000 Er\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.128132 0.628132 0.000000 Au\n0.871868 0.371868 0.000000 Au\n0.628132 0.871868 0.000000 Au\n0.371868 0.128132 0.000000 Au\n",
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{
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"created_at": "2022-09-04T14:48:16.135269Z",
"structure_string": "Yb4 Bi8 S16\n1.0\n4.012661 0.000000 0.000000\n0.000000 11.684942 0.000000\n0.000000 0.000000 14.555757\nYb Bi S\n4 8 16\ndirect\n0.250000 0.256548 0.349048 Yb\n0.250000 0.756548 0.150952 Yb\n0.750000 0.743452 0.650952 Yb\n0.750000 0.243452 0.849048 Yb\n0.250000 0.067073 0.607045 Bi\n0.250000 0.567073 0.892955 Bi\n0.750000 0.932927 0.392955 Bi\n0.750000 0.432927 0.107045 Bi\n0.250000 0.104373 0.102033 Bi\n0.250000 0.604373 0.397967 Bi\n0.750000 0.895627 0.897967 Bi\n0.750000 0.395627 0.602033 Bi\n0.250000 0.327981 0.982375 S\n0.250000 0.827981 0.517625 S\n0.750000 0.672019 0.017625 S\n0.750000 0.172019 0.482375 S\n0.250000 0.261537 0.704228 S\n0.250000 0.761537 0.795772 S\n0.750000 0.738463 0.295772 S\n0.750000 0.238463 0.204228 S\n0.250000 0.063804 0.908805 S\n0.250000 0.563804 0.591195 S\n0.750000 0.936196 0.091195 S\n0.750000 0.436196 0.408805 S\n0.250000 0.019657 0.288781 S\n0.250000 0.519657 0.211219 S\n0.750000 0.980343 0.711219 S\n0.750000 0.480343 0.788781 S\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.000058215862086,
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"volume": 682.4861283396506,
"volume_molar": 14.678669755745718,
"formula_full": "Yb4 Bi8 S16",
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"energy": -135.32554926,
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"spacegroup": 62
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{
"id": "mp-698602",
"created_at": "2022-09-04T14:48:16.137595Z",
"structure_string": "Sr5 La5 Mn9 Cu1 O30\n1.0\n5.477960 0.000000 0.000000\n2.738263 4.810291 0.000000\n2.714626 1.212030 22.498733\nSr La Mn Cu O\n5 5 9 1 30\ndirect\n0.548828 0.549820 0.348736 Sr\n0.149218 0.150334 0.549771 Sr\n0.346553 0.349889 0.952624 Sr\n0.652118 0.649814 0.050401 Sr\n0.252254 0.250244 0.250297 Sr\n0.955336 0.949971 0.150609 La\n0.752152 0.750701 0.748661 La\n0.845503 0.850997 0.447923 La\n0.454006 0.449618 0.648696 La\n0.045564 0.049082 0.852321 La\n0.999935 0.999055 0.000869 Mn\n0.600243 0.599575 0.200507 Mn\n0.199912 0.201056 0.399328 Mn\n0.803555 0.800882 0.599059 Mn\n0.396657 0.398995 0.800585 Mn\n0.300458 0.299986 0.099931 Mn\n0.899992 0.900199 0.299823 Mn\n0.498304 0.501318 0.499138 Mn\n0.701305 0.698203 0.901501 Mn\n0.100642 0.100456 0.699427 Cu\n0.147976 0.653233 0.052022 O\n0.753697 0.246068 0.247708 O\n0.348055 0.849187 0.450508 O\n0.935681 0.467099 0.649957 O\n0.551747 0.042764 0.848074 O\n0.932623 0.419965 0.144344 O\n0.534775 0.030009 0.345466 O\n0.119720 0.635669 0.538934 O\n0.709008 0.223697 0.742343 O\n0.327276 0.835234 0.940824 O\n0.190407 0.130335 0.045135 O\n0.409442 0.316984 0.443770 O\n0.795687 0.736693 0.241689 O\n0.017620 0.903255 0.641575 O\n0.615002 0.521444 0.840731 O\n0.455478 0.949273 0.150142 O\n0.045709 0.555622 0.352780 O\n0.645771 0.154194 0.549624 O\n0.258659 0.737989 0.752276 O\n0.852379 0.344764 0.946901 O\n0.396813 0.480227 0.155901 O\n0.004572 0.063262 0.358888 O\n0.596944 0.664831 0.558494 O\n0.180734 0.282366 0.762431 O\n0.805821 0.872883 0.954860 O\n0.674272 0.163302 0.058610 O\n0.264927 0.770410 0.254658 O\n0.867279 0.382487 0.456761 O\n0.487744 0.981838 0.657033 O\n0.071647 0.584722 0.857351 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "Cu-La-Mn-O-Sr",
"density": 6.079672404343293,
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"volume": 592.8547017561035,
"volume_molar": 7.140508928406149,
"formula_full": "Sr5 La5 Mn9 Cu1 O30",
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"energy": -403.05635571,
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{
"id": "mp-1226566",
"created_at": "2022-09-04T14:48:16.790025Z",
"structure_string": "Ce2 Os2 Ru2\n1.0\n-2.605510 2.772916 3.818535\n2.605510 -2.772916 3.818535\n2.605510 2.772916 -3.818535\nCe Os Ru\n2 2 2\ndirect\n0.125460 0.875460 0.250000 Ce\n0.874540 0.124540 0.750000 Ce\n0.500000 0.500000 0.500000 Os\n0.500000 0.000000 0.000000 Os\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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