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{
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"structure_string": "Mg4 V4 O8\n1.0\n2.925410 0.000000 0.000000\n1.370628 7.885005 0.000000\n1.458456 0.410927 7.928129\nMg V O\n4 4 8\ndirect\n0.185263 0.187492 0.965490 Mg\n0.814737 0.812508 0.034510 Mg\n0.940896 0.404075 0.251456 Mg\n0.059104 0.595925 0.748544 Mg\n0.445496 0.913802 0.688796 V\n0.828095 0.241832 0.620909 V\n0.171905 0.758168 0.379091 V\n0.554504 0.086198 0.311204 V\n0.184076 0.954301 0.172778 O\n0.616182 0.688500 0.565066 O\n0.383818 0.311500 0.434934 O\n0.815924 0.045699 0.827222 O\n0.432483 0.718583 0.885821 O\n0.209367 0.349187 0.759764 O\n0.567517 0.281417 0.114179 O\n0.790633 0.650813 0.240236 O\n",
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{
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{
"id": "mp-1238808",
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"structure_string": "Au2\n1.0\n2.819062 -0.008007 -0.080038\n-0.007728 2.813774 -0.097953\n-1.489384 -1.494866 5.023597\nAu\n2\ndirect\n0.608093 0.601193 0.274055 Au\n0.391908 0.398808 0.725946 Au\n",
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"spacegroup": 12
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{
"id": "mp-753536",
"created_at": "2022-09-04T14:47:01.981314Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-2.867509 2.877165 4.127210\n2.867509 -2.877165 4.127210\n2.867509 2.877165 -4.127210\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.771481 0.749835 0.021646 O\n0.766167 0.247972 0.981805 O\n0.233833 0.215638 0.481805 O\n0.771811 0.250165 0.521646 O\n0.228189 0.749835 0.478354 O\n0.766167 0.784362 0.518195 O\n0.233833 0.752028 0.018195 O\n0.228519 0.250165 0.978354 O\n",
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"volume": 136.20282539909527,
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"formula_full": "Li4 Co2 Ni2 O8",
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{
"id": "mp-557146",
"created_at": "2022-09-04T14:46:58.192786Z",
"structure_string": "Ti2 As4 O14\n1.0\n4.052722 3.508504 0.000000\n-4.052722 3.508504 0.000000\n0.000000 2.320776 9.297426\nTi As O\n2 4 14\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.171525 0.439098 0.198270 As\n0.439098 0.171525 0.698270 As\n0.560902 0.828475 0.301730 As\n0.828475 0.560902 0.801730 As\n0.075722 0.713750 0.129126 O\n0.767342 0.751581 0.923776 O\n0.289010 0.968337 0.854183 O\n0.031663 0.710990 0.645817 O\n0.472528 0.527472 0.250000 O\n0.713750 0.075722 0.629126 O\n0.751581 0.767342 0.423776 O\n0.248419 0.232658 0.576224 O\n0.232658 0.248419 0.076224 O\n0.710990 0.031663 0.145817 O\n0.924278 0.286250 0.870874 O\n0.968337 0.289010 0.354183 O\n0.286250 0.924278 0.370874 O\n0.527472 0.472528 0.750000 O\n",
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"elements": [
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"density": 3.890157601622197,
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"volume": 264.40003970325785,
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"formula_full": "Ti2 As4 O14",
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{
"id": "mp-1181207",
"created_at": "2022-09-04T14:47:05.832075Z",
"structure_string": "K8 Pt4 N16 O32\n1.0\n13.692659 0.000000 0.000000\n0.000000 7.969404 0.000000\n0.000000 0.899532 9.849179\nK Pt N O\n8 4 16 32\ndirect\n0.165205 0.587473 0.755062 K\n0.143890 0.498398 0.268054 K\n0.356110 0.998398 0.268054 K\n0.665205 0.912527 0.244938 K\n0.643890 0.001602 0.731946 K\n0.334795 0.087473 0.755062 K\n0.856110 0.501602 0.731946 K\n0.834795 0.412527 0.244938 K\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.519918 0.738482 0.056347 N\n0.144491 0.997131 0.058164 N\n0.642895 0.503070 0.439255 N\n0.517083 0.735339 0.566465 N\n0.142895 0.996930 0.560745 N\n0.357105 0.496930 0.560745 N\n0.019918 0.761518 0.943653 N\n0.480082 0.261518 0.943653 N\n0.644491 0.502869 0.941836 N\n0.855509 0.002869 0.941836 N\n0.980082 0.238482 0.056347 N\n0.355509 0.497131 0.058164 N\n0.482917 0.264661 0.433535 N\n0.857105 0.003070 0.439255 N\n0.017083 0.764661 0.433535 N\n0.982917 0.235339 0.566465 N\n0.289531 0.477438 0.973292 O\n0.574264 0.838920 0.503667 O\n0.164810 0.929461 0.676322 O\n0.791790 0.936554 0.514666 O\n0.923821 0.338441 0.988806 O\n0.834340 0.990718 0.820150 O\n0.025598 0.275297 0.670718 O\n0.076179 0.661559 0.011194 O\n0.334340 0.509282 0.179850 O\n0.474402 0.775297 0.670718 O\n0.925736 0.338920 0.503667 O\n0.518257 0.217111 0.837329 O\n0.423821 0.161559 0.011194 O\n0.789531 0.022562 0.026708 O\n0.074264 0.661080 0.496333 O\n0.710469 0.522562 0.026708 O\n0.981743 0.717111 0.837329 O\n0.835190 0.070539 0.323678 O\n0.664810 0.570539 0.323678 O\n0.974402 0.724703 0.329282 O\n0.165660 0.009282 0.179850 O\n0.425736 0.161080 0.496333 O\n0.576179 0.838441 0.988806 O\n0.481743 0.782889 0.162671 O\n0.208210 0.063446 0.485334 O\n0.335190 0.429461 0.676322 O\n0.291790 0.563446 0.485334 O\n0.018257 0.282889 0.162671 O\n0.210469 0.977438 0.973292 O\n0.525597 0.224703 0.329282 O\n0.665660 0.490718 0.820150 O\n0.708210 0.436554 0.514666 O\n",
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"formula_full": "K8 Pt4 N16 O32",
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{
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"structure_string": "Li4 Co4 C4 O16\n1.0\n9.424042 0.000000 0.000000\n0.000000 3.153996 0.000000\n0.000000 3.016846 9.192725\nLi Co C O\n4 4 4 16\ndirect\n0.592496 0.427672 0.816370 Li\n0.092496 0.572328 0.683630 Li\n0.907504 0.427672 0.316370 Li\n0.407504 0.572328 0.183630 Li\n0.882086 0.794827 0.948774 Co\n0.382086 0.205173 0.551226 Co\n0.617914 0.794827 0.448774 Co\n0.117914 0.205173 0.051226 Co\n0.331433 0.902329 0.862360 C\n0.831433 0.097671 0.637640 C\n0.168567 0.902329 0.362360 C\n0.668567 0.097671 0.137640 C\n0.254190 0.778271 0.984918 O\n0.002278 0.359044 0.884609 O\n0.463652 0.874213 0.871046 O\n0.762251 0.952931 0.761126 O\n0.262251 0.047069 0.738874 O\n0.963652 0.125787 0.628954 O\n0.502278 0.640956 0.615391 O\n0.754190 0.221729 0.515082 O\n0.245810 0.778271 0.484918 O\n0.497722 0.359044 0.384609 O\n0.036348 0.874213 0.371046 O\n0.737749 0.952931 0.261126 O\n0.237749 0.047069 0.238874 O\n0.536348 0.125787 0.128954 O\n0.997722 0.640956 0.115391 O\n0.745810 0.221729 0.015082 O\n",
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{
"id": "mp-1233251",
"created_at": "2022-09-04T14:46:55.945119Z",
"structure_string": "Ca1 Sc4 Fe4 O12\n1.0\n5.169348 -0.113639 -0.146181\n-0.113402 5.454709 0.147891\n-0.192521 0.210963 8.994987\nCa Sc Fe O\n1 4 4 12\ndirect\n0.383987 0.175156 0.089644 Ca\n0.000479 0.929111 0.698981 Sc\n0.437301 0.400518 0.747817 Sc\n0.568264 0.618956 0.273252 Sc\n0.927785 0.105808 0.283252 Sc\n0.965297 0.597068 0.011678 Fe\n0.055742 0.522488 0.465978 Fe\n0.530532 0.846276 0.877871 Fe\n0.484037 0.027905 0.501261 Fe\n0.207839 0.434413 0.282607 O\n0.197639 0.224045 0.573235 O\n0.221271 0.058690 0.867189 O\n0.286389 0.709824 0.606400 O\n0.319127 0.539571 0.942897 O\n0.310008 0.939300 0.308275 O\n0.658096 0.099898 0.706599 O\n0.749054 0.371842 0.140278 O\n0.721318 0.324287 0.424710 O\n0.745839 0.871936 0.117041 O\n0.801301 0.818537 0.439170 O\n0.791194 0.621871 0.791867 O\n",
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{
"id": "mp-1035344",
"created_at": "2022-09-04T14:46:57.411618Z",
"structure_string": "Li1 Mg14 B1 O15\n1.0\n8.601828 0.000000 0.000000\n0.000000 8.354136 0.000000\n0.000000 0.000000 4.278943\nLi Mg B O\n1 14 1 15\ndirect\n0.991169 -0.000000 -0.000000 Li\n0.502477 -0.000000 -0.000000 Mg\n0.501974 0.500000 -0.000000 Mg\n0.000184 0.259401 0.500000 Mg\n0.000184 0.740599 0.500000 Mg\n0.500851 0.249024 0.500000 Mg\n0.500851 0.750976 0.500000 Mg\n0.240122 -0.000000 0.500000 Mg\n0.241261 0.500000 0.500000 Mg\n0.758347 -0.000000 0.500000 Mg\n0.753493 0.500000 0.500000 Mg\n0.249570 0.262691 0.000000 Mg\n0.249570 0.737309 -0.000000 Mg\n0.750395 0.244182 0.000000 Mg\n0.750395 0.755818 -0.000000 Mg\n0.944136 0.500000 -0.000000 B\n0.274854 0.500000 -0.000000 O\n0.755199 -0.000000 -0.000000 O\n0.770013 0.500000 -0.000000 O\n0.246871 0.253015 0.500000 O\n0.246871 0.746985 0.500000 O\n0.754225 0.249804 0.500000 O\n0.754225 0.750196 0.500000 O\n0.999539 -0.000000 0.500000 O\n0.990254 0.500000 0.500000 O\n0.502693 -0.000000 0.500000 O\n0.513924 0.500000 0.500000 O\n0.994442 0.329427 0.000000 O\n0.994442 0.670573 -0.000000 O\n0.508735 0.250967 -0.000000 O\n0.508735 0.749033 -0.000000 O\n",
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{
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{
"id": "mp-1217786",
"created_at": "2022-09-04T14:46:42.272514Z",
"structure_string": "Sr2 Y2 Ga6 O14\n1.0\n5.587593 -5.750767 0.000000\n5.587593 5.750767 0.000000\n0.000000 0.000000 5.298352\nSr Y Ga O\n2 2 6 14\ndirect\n0.162541 0.837459 0.491537 Sr\n0.837459 0.162541 0.491537 Sr\n0.659615 0.659615 0.517894 Y\n0.340385 0.340385 0.517894 Y\n0.360854 0.639146 0.035295 Ga\n0.849844 0.849844 0.967354 Ga\n0.639146 0.360854 0.035295 Ga\n0.150156 0.150156 0.967354 Ga\n0.500000 0.000000 0.991750 Ga\n0.000000 0.500000 0.991750 Ga\n0.000000 0.000000 0.824348 O\n0.500000 0.500000 0.221467 O\n0.376378 0.623622 0.691874 O\n0.840550 0.840550 0.308092 O\n0.623622 0.376378 0.691874 O\n0.159450 0.159450 0.308092 O\n0.418408 0.835416 0.204386 O\n0.898286 0.655157 0.782263 O\n0.581592 0.164584 0.204386 O\n0.101714 0.344843 0.782263 O\n0.344843 0.101714 0.782263 O\n0.835416 0.418408 0.204386 O\n0.655157 0.898286 0.782263 O\n0.164584 0.581592 0.204386 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Y",
"Ga",
"O"
],
"chemical_system": "Ga-O-Sr-Y",
"density": 4.854195185258119,
"density_atomic": 0.07048389603198094,
"volume": 340.5033114104587,
"volume_molar": 8.543995293999568,
"formula_full": "Sr2 Y2 Ga6 O14",
"formula_reduced": "SrYGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -171.72444472,
"energy_per_atom": -7.155185196666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.10644472,
"band_gap": 3.1775,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.465000Z",
"spacegroup": 35
},
{
"id": "mp-685317",
"created_at": "2022-09-04T14:46:58.911190Z",
"structure_string": "Ca10 Cu38 As20\n1.0\n10.375350 0.084170 38.272532\n4.151206 3.595807 22.398938\n0.010516 0.070526 30.615133\nCa Cu As\n10 38 20\ndirect\n0.998111 0.001880 0.001714 Ca\n0.201371 0.996447 0.000322 Ca\n0.400112 0.997135 0.002153 Ca\n0.600248 0.001596 0.997947 Ca\n0.799976 0.996969 0.001589 Ca\n0.999884 0.002870 0.497850 Ca\n0.198628 0.003559 0.499676 Ca\n0.401887 0.998129 0.498283 Ca\n0.600018 0.003038 0.498415 Ca\n0.799751 0.998407 0.502052 Ca\n0.142730 0.143743 0.071121 Cu\n0.026572 0.434487 0.218584 Cu\n0.355235 0.112930 0.077325 Cu\n0.223349 0.440177 0.218212 Cu\n0.141624 0.147355 0.569620 Cu\n0.541993 0.143983 0.071708 Cu\n0.176655 0.559822 0.281783 Cu\n0.023842 0.437356 0.719698 Cu\n0.424418 0.438049 0.218356 Cu\n0.340629 0.146823 0.572110 Cu\n0.044785 0.886996 0.422703 Cu\n0.742234 0.144333 0.071684 Cu\n0.373423 0.565523 0.281417 Cu\n0.225739 0.436799 0.717691 Cu\n0.546309 0.153824 0.557848 Cu\n0.257265 0.856260 0.428885 Cu\n0.929524 0.155835 0.077309 Cu\n0.174260 0.563219 0.782303 Cu\n0.574982 0.564813 0.280506 Cu\n0.424843 0.436476 0.719102 Cu\n0.825046 0.435188 0.219452 Cu\n0.059375 0.853169 0.927895 Cu\n0.742061 0.138876 0.574855 Cu\n0.470503 0.844154 0.422669 Cu\n0.376144 0.562656 0.780300 Cu\n0.625750 0.436159 0.718123 Cu\n0.258357 0.852671 0.930385 Cu\n0.945805 0.138486 0.571002 Cu\n0.657788 0.855624 0.428325 Cu\n0.575395 0.560817 0.782806 Cu\n0.975587 0.561951 0.281644 Cu\n0.824598 0.439142 0.717227 Cu\n0.454171 0.861573 0.928984 Cu\n0.858009 0.856011 0.428295 Cu\n0.774250 0.563810 0.781869 Cu\n0.657939 0.861131 0.925141 Cu\n0.975146 0.563543 0.780896 Cu\n0.853692 0.846168 0.942161 Cu\n0.088907 0.261386 0.130352 As\n0.299379 0.251585 0.125746 As\n0.098576 0.252264 0.626886 As\n0.509937 0.225065 0.131192 As\n0.100623 0.748417 0.374251 As\n0.300050 0.251714 0.625626 As\n0.699912 0.250598 0.126399 As\n0.311092 0.738617 0.369648 As\n0.500007 0.253225 0.623831 As\n0.899651 0.249895 0.126540 As\n0.099946 0.748284 0.874382 As\n0.500351 0.750107 0.373457 As\n0.703766 0.259675 0.612813 As\n0.301426 0.747738 0.873110 As\n0.700086 0.749404 0.373604 As\n0.899106 0.253499 0.625425 As\n0.500888 0.746513 0.874574 As\n0.890061 0.774943 0.368807 As\n0.696231 0.740324 0.887192 As\n0.899993 0.746777 0.876169 As\n",
"nsites": 68,
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"elements": [
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"Cu",
"As"
],
"chemical_system": "As-Ca-Cu",
"density": 6.3682774398609485,
"density_atomic": 0.060451304474967785,
"volume": 1124.8723346930924,
"volume_molar": 9.961969906693579,
"formula_full": "Ca10 Cu38 As20",
"formula_reduced": "Ca5Cu19As10",
"formula_anonymous": "A5B10C19",
"energy": -292.98263149,
"energy_per_atom": -4.308568110147059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.98263149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.41e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.470000Z",
"spacegroup": 2
}
]
}