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{
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{
"id": "mp-1224669",
"created_at": "2022-09-04T14:48:11.927397Z",
"structure_string": "K16 Tl22 Pd1\n1.0\n17.755741 -5.158751 0.000000\n17.755741 5.158751 0.000000\n16.256918 0.000000 8.808613\nK Tl Pd\n16 22 1\ndirect\n0.925691 0.156606 0.600749 K\n0.600749 0.925691 0.156606 K\n0.156606 0.600749 0.925691 K\n0.104128 0.647697 0.436529 K\n0.436529 0.104128 0.647697 K\n0.647697 0.436529 0.104128 K\n0.563471 0.352303 0.895872 K\n0.895872 0.563471 0.352303 K\n0.352303 0.895872 0.563471 K\n0.399251 0.843394 0.074309 K\n0.074309 0.399251 0.843394 K\n0.843394 0.074309 0.399251 K\n0.172410 0.172410 0.172410 K\n0.672550 0.672550 0.672550 K\n0.327450 0.327450 0.327450 K\n0.827590 0.827590 0.827590 K\n0.732630 0.267370 0.000000 Tl\n0.000000 0.732630 0.267370 Tl\n0.267370 0.000000 0.732630 Tl\n0.500000 0.717994 0.282006 Tl\n0.282006 0.500000 0.717994 Tl\n0.717994 0.282006 0.500000 Tl\n0.832661 0.521091 0.240451 Tl\n0.240451 0.832661 0.521091 Tl\n0.521091 0.240451 0.832661 Tl\n0.753986 0.023792 0.316210 Tl\n0.316210 0.753986 0.023792 Tl\n0.023792 0.316210 0.753986 Tl\n0.683790 0.976208 0.246014 Tl\n0.246014 0.683790 0.976208 Tl\n0.976208 0.246014 0.683790 Tl\n0.759549 0.478909 0.167339 Tl\n0.167339 0.759549 0.478909 Tl\n0.478909 0.167339 0.759549 Tl\n0.945390 0.945390 0.945390 Tl\n0.448431 0.448431 0.448431 Tl\n0.551569 0.551569 0.551569 Tl\n0.054610 0.054610 0.054610 Tl\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "K16 Tl22 Pd1",
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"energy": -80.5140618,
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"spacegroup": 155
},
{
"id": "mp-1102356",
"created_at": "2022-09-04T14:48:12.273382Z",
"structure_string": "U3 O8\n1.0\n0.000000 0.000000 4.160232\n6.777334 0.000000 0.000000\n-3.388667 5.979407 0.000000\nU O\n3 8\ndirect\n0.000000 0.961807 0.000000 U\n0.000000 0.668306 0.347450 U\n0.000000 0.320857 0.652550 U\n0.000000 0.581034 0.000000 O\n0.500000 0.953996 0.000000 O\n0.000000 0.072707 0.754681 O\n0.000000 0.318026 0.245319 O\n0.000000 0.987851 0.338196 O\n0.000000 0.649655 0.661804 O\n0.500000 0.674741 0.354720 O\n0.500000 0.320021 0.645280 O\n",
"nsites": 11,
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"elements": [
"U",
"O"
],
"chemical_system": "O-U",
"density": 8.294092809482136,
"density_atomic": 0.06524663678712705,
"volume": 168.5910652512018,
"volume_molar": 9.22981023473711,
"formula_full": "U3 O8",
"formula_reduced": "U3O8",
"formula_anonymous": "A3B8",
"energy": -114.22647333,
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"updated_at": "2021-11-28T01:38:34.980000Z",
"spacegroup": 38
},
{
"id": "mp-772456",
"created_at": "2022-09-04T14:48:11.935116Z",
"structure_string": "Li4 Mn6 Cu2 O16\n1.0\n5.818715 -0.001365 -0.067842\n-2.910540 5.041203 0.135683\n-0.109849 0.190264 9.670854\nLi Mn Cu O\n4 6 2 16\ndirect\n0.333405 0.657435 0.890539 Li\n0.999610 0.012990 0.996575 Li\n0.000390 0.013380 0.496575 Li\n0.666595 0.324030 0.390539 Li\n0.167702 0.832382 0.215494 Mn\n0.170619 0.338775 0.214448 Mn\n0.662933 0.830267 0.215187 Mn\n0.337067 0.167335 0.715187 Mn\n0.832298 0.664680 0.715494 Mn\n0.829381 0.168156 0.714448 Mn\n0.332559 0.669002 0.493812 Cu\n0.667441 0.336443 0.993812 Cu\n0.156879 0.849303 0.607637 O\n0.036086 0.508750 0.330575 O\n0.332860 0.675076 0.108373 O\n0.000337 0.994057 0.312134 O\n0.999663 0.993720 0.812134 O\n0.159391 0.325030 0.604541 O\n0.481475 0.953865 0.335191 O\n0.484511 0.506034 0.324202 O\n0.316293 0.164514 0.105212 O\n0.683707 0.848221 0.605212 O\n0.518525 0.472390 0.835191 O\n0.515489 0.021523 0.824202 O\n0.667140 0.342217 0.608373 O\n0.843121 0.692423 0.107637 O\n0.963914 0.472664 0.830575 O\n0.840609 0.165638 0.104541 O\n",
"nsites": 28,
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"volume": 283.4896746026809,
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"formula_full": "Li4 Mn6 Cu2 O16",
"formula_reduced": "Li2Mn3CuO8",
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"energy": -200.93514911,
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"updated_at": "2021-11-28T01:38:33.655000Z",
"spacegroup": 9
},
{
"id": "mp-1196508",
"created_at": "2022-09-04T14:48:11.948823Z",
"structure_string": "Cr2 H12 C6 S12 N6\n1.0\n5.753271 -6.839913 0.000000\n5.753271 6.839913 0.000000\n-2.378522 0.000000 8.615519\nCr H C S N\n2 12 6 12 6\ndirect\n0.247639 0.247639 0.247639 Cr\n0.752361 0.752361 0.752361 Cr\n0.317769 0.658537 0.972509 H\n0.972509 0.317769 0.658537 H\n0.658537 0.972509 0.317769 H\n0.682231 0.341463 0.027491 H\n0.027491 0.682231 0.341462 H\n0.341463 0.027491 0.682231 H\n0.268822 0.498837 0.818827 H\n0.818827 0.268822 0.498837 H\n0.498837 0.818827 0.268822 H\n0.731178 0.501163 0.181173 H\n0.181173 0.731178 0.501163 H\n0.501163 0.181173 0.731178 H\n0.270620 0.447547 0.034515 C\n0.034515 0.270620 0.447547 C\n0.447547 0.034515 0.270620 C\n0.729380 0.552453 0.965485 C\n0.965485 0.729380 0.552453 C\n0.552453 0.965485 0.729380 C\n0.305772 0.517080 0.231034 S\n0.231034 0.305772 0.517080 S\n0.517080 0.231034 0.305772 S\n0.694228 0.482920 0.768966 S\n0.768966 0.694228 0.482920 S\n0.482920 0.768966 0.694228 S\n0.216502 0.250140 0.975547 S\n0.975547 0.216502 0.250140 S\n0.250140 0.975547 0.216502 S\n0.783498 0.749860 0.024453 S\n0.024453 0.783498 0.749860 S\n0.749860 0.024453 0.783498 S\n0.285927 0.541527 0.934773 N\n0.934773 0.285927 0.541527 N\n0.541527 0.934773 0.285927 N\n0.714073 0.458473 0.065227 N\n0.065227 0.714073 0.458473 N\n0.458473 0.065227 0.714073 N\n",
"nsites": 38,
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"elements": [
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"H",
"C",
"S",
"N"
],
"chemical_system": "C-Cr-H-N-S",
"density": 1.6088628710094228,
"density_atomic": 0.05604111239768421,
"volume": 678.0736208507217,
"volume_molar": 10.745933658962937,
"formula_full": "Cr2 H12 C6 S12 N6",
"formula_reduced": "CrH6C3(S2N)3",
"formula_anonymous": "AB3C3D6E6",
"energy": -230.12286911000004,
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"band_gap": 1.8989000000000005,
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"updated_at": "2021-11-28T01:38:30.636000Z",
"spacegroup": 148
},
{
"id": "mp-1177559",
"created_at": "2022-09-04T14:48:11.956338Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.849917 0.000000 0.000000\n0.000000 8.617690 0.000000\n0.000000 0.665638 12.268516\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.008185 0.003052 0.006520 Li\n0.107708 0.979939 0.243839 Li\n0.991815 0.003052 0.506520 Li\n0.892292 0.979939 0.743839 Li\n0.804602 0.275587 0.061347 Li\n0.195398 0.275587 0.561347 Li\n0.506061 0.509329 0.998848 Li\n0.406597 0.507525 0.262795 Li\n0.493939 0.509329 0.498848 Li\n0.593403 0.507525 0.762795 Li\n0.800467 0.718018 0.442587 Li\n0.199533 0.718018 0.942587 Li\n0.002346 0.712180 0.142349 Mn\n0.997654 0.712180 0.642349 Mn\n0.498930 0.795062 0.354498 Mn\n0.501070 0.795062 0.854498 Mn\n0.500346 0.211466 0.144868 V\n0.499654 0.211466 0.644868 V\n0.997062 0.286401 0.354338 V\n0.002938 0.286401 0.854338 V\n0.805116 0.004155 0.249079 P\n0.194884 0.004155 0.749079 P\n0.352479 0.163327 0.394712 P\n0.647521 0.163327 0.894712 P\n0.151315 0.350802 0.098317 P\n0.848685 0.350802 0.598317 P\n0.709621 0.496880 0.250129 P\n0.290379 0.496880 0.750129 P\n0.142487 0.647884 0.396747 P\n0.857513 0.647884 0.896747 P\n0.359131 0.839419 0.106735 P\n0.640869 0.839419 0.606735 P\n0.424213 0.002880 0.111947 O\n0.575787 0.002880 0.611947 O\n0.915045 0.076720 0.335576 O\n0.084955 0.076720 0.835576 O\n0.703856 0.130572 0.192838 O\n0.296144 0.130572 0.692838 O\n0.173766 0.166359 0.410155 O\n0.826234 0.166359 0.910155 O\n0.401655 0.258258 0.290937 O\n0.060817 0.253190 0.015347 O\n0.407045 0.254000 0.493235 O\n0.598345 0.258258 0.790937 O\n0.939183 0.253190 0.515347 O\n0.095008 0.279245 0.211097 O\n0.592955 0.254000 0.993235 O\n0.904992 0.279245 0.711097 O\n0.323167 0.329341 0.083182 O\n0.676833 0.329341 0.583182 O\n0.812709 0.367530 0.307146 O\n0.187291 0.367530 0.807146 O\n0.603888 0.427216 0.163798 O\n0.396112 0.427216 0.663798 O\n0.082327 0.477592 0.398316 O\n0.917673 0.477592 0.898316 O\n0.120543 0.524294 0.084034 O\n0.879457 0.524294 0.584034 O\n0.611730 0.559447 0.341753 O\n0.388270 0.559447 0.841753 O\n0.810751 0.615268 0.190384 O\n0.189249 0.615268 0.690384 O\n0.313981 0.631576 0.411734 O\n0.686019 0.631576 0.911734 O\n0.093779 0.737869 0.289443 O\n0.410395 0.745686 0.009117 O\n0.906221 0.737869 0.789443 O\n0.059690 0.742670 0.483597 O\n0.400534 0.738358 0.209421 O\n0.589605 0.745686 0.509117 O\n0.940310 0.742670 0.983597 O\n0.599466 0.738358 0.709421 O\n0.182413 0.861900 0.092664 O\n0.817587 0.861900 0.592664 O\n0.720867 0.875503 0.313493 O\n0.279133 0.875503 0.813493 O\n0.913463 0.949313 0.159754 O\n0.086537 0.949313 0.659754 O\n0.394863 0.994187 0.393329 O\n0.605137 0.994187 0.893329 O\n",
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"density": 2.9219979296324228,
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"volume": 935.6686934049392,
"volume_molar": 7.043410720512284,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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"spacegroup": 7
},
{
"id": "mp-1273830",
"created_at": "2022-09-04T14:48:11.964928Z",
"structure_string": "Mg8 Fe2 O10\n1.0\n-2.147371 -2.147194 -0.000043\n6.498618 -6.498257 -8.494426\n2.155501 -2.154554 4.231404\nMg Fe O\n8 2 10\ndirect\n0.000022 0.203663 0.407634 Mg\n0.500058 0.203675 0.907959 Mg\n0.999961 0.796320 0.592393 Mg\n0.499900 0.796301 0.091970 Mg\n0.499995 0.401275 0.302699 Mg\n0.999996 0.401275 0.802728 Mg\n0.499981 0.598760 0.697205 Mg\n0.999978 0.598764 0.197202 Mg\n0.500240 0.999836 0.500091 Fe\n0.999963 0.000089 0.000108 Fe\n0.999988 0.500027 0.499960 O\n0.499988 0.500029 0.999964 O\n0.500063 0.892665 0.783098 O\n0.000040 0.893191 0.283556 O\n0.499895 0.107305 0.217063 O\n0.999991 0.106765 0.716473 O\n0.499973 0.697539 0.394133 O\n0.999972 0.697545 0.894359 O\n0.500000 0.302496 0.605828 O\n0.999996 0.302480 0.105576 O\n",
"nsites": 20,
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"volume": 196.7049733830035,
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"formula_full": "Mg8 Fe2 O10",
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"spacegroup": 12
},
{
"id": "mp-753617",
"created_at": "2022-09-04T14:48:11.969646Z",
"structure_string": "Fe4 Co2 O12\n1.0\n4.483553 0.000000 0.000000\n0.000000 4.483553 0.000000\n0.000000 0.000000 8.947432\nFe Co O\n4 2 12\ndirect\n0.500000 0.500000 0.333595 Fe\n0.500000 0.500000 0.666405 Fe\n0.000000 0.000000 0.166405 Fe\n0.000000 0.000000 0.833595 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.689544 0.310456 0.163111 O\n0.689544 0.310456 0.836889 O\n0.702931 0.297069 0.500000 O\n0.797069 0.797069 0.000000 O\n0.810456 0.810456 0.336889 O\n0.810456 0.810456 0.663111 O\n0.189544 0.189544 0.336889 O\n0.189544 0.189544 0.663111 O\n0.202931 0.202931 0.000000 O\n0.297069 0.702931 0.500000 O\n0.310456 0.689544 0.163111 O\n0.310456 0.689544 0.836889 O\n",
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"formula_full": "Fe4 Co2 O12",
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},
{
"id": "mp-1232490",
"created_at": "2022-09-04T14:48:11.976071Z",
"structure_string": "Fe4 P4 S12\n1.0\n-2.759443 -5.104617 0.822321\n-5.830991 -0.045022 -5.357435\n2.605176 -5.307072 -8.211262\nFe P S\n4 4 12\ndirect\n0.039123 0.680302 0.318455 Fe\n0.461123 0.819734 0.181477 Fe\n0.539516 0.180303 0.818428 Fe\n0.960779 0.319762 0.681528 Fe\n0.050557 0.897253 0.943644 P\n0.550518 0.397287 0.443679 P\n0.949444 0.102693 0.056336 P\n0.449316 0.602737 0.556374 P\n0.744385 0.522085 0.254942 S\n0.244197 0.022213 0.754899 S\n0.255539 0.477892 0.745096 S\n0.755606 0.977862 0.245075 S\n0.733112 0.853929 0.925189 S\n0.233021 0.354025 0.425142 S\n0.753373 0.322579 0.917111 S\n0.253403 0.822583 0.417084 S\n0.266857 0.145949 0.074863 S\n0.766883 0.645939 0.574898 S\n0.246684 0.677468 0.082889 S\n0.746564 0.177406 0.582889 S\n",
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