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{
"id": "mp-685129",
"created_at": "2022-09-04T14:44:57.683844Z",
"structure_string": "Co34 Se40\n1.0\n-10.352740 0.000000 0.000000\n5.132607 9.435096 0.000000\n-0.155121 -4.080553 -11.679698\nCo Se\n34 40\ndirect\n0.903523 0.304033 0.194747 Co\n0.902118 0.303196 0.705809 Co\n0.055083 0.112761 0.388918 Co\n0.299997 0.101057 0.400404 Co\n0.031503 0.091241 0.893030 Co\n0.299583 0.099347 0.900127 Co\n0.455235 0.910804 0.589233 Co\n0.700003 0.898943 0.599596 Co\n0.429212 0.888920 0.090716 Co\n0.599458 0.699291 0.799728 Co\n0.700417 0.900653 0.099873 Co\n0.769209 0.509735 0.506046 Co\n0.853787 0.707276 0.786086 Co\n0.753216 0.489315 0.006167 Co\n0.096477 0.695967 0.805253 Co\n0.833332 0.695476 0.294830 Co\n0.097882 0.696804 0.294191 Co\n0.166668 0.304524 0.705170 Co\n0.246784 0.510685 0.993833 Co\n0.146213 0.292724 0.213914 Co\n0.500000 0.500000 0.000000 Co\n0.230791 0.490265 0.493954 Co\n0.400542 0.300709 0.200272 Co\n0.500000 0.500000 0.500000 Co\n0.570788 0.111080 0.909284 Co\n0.654722 0.305977 0.185157 Co\n0.544765 0.089196 0.410767 Co\n0.631588 0.295772 0.695648 Co\n0.800155 0.100575 0.400549 Co\n0.968497 0.908759 0.106970 Co\n0.944917 0.887239 0.611082 Co\n0.199845 0.899425 0.599451 Co\n0.368412 0.704228 0.304352 Co\n0.345278 0.694023 0.814843 Co\n0.619726 0.500587 0.165083 Se\n0.014701 0.302706 0.367564 Se\n0.169292 0.095831 0.734355 Se\n0.330276 0.897339 0.268763 Se\n0.416734 0.100989 0.567433 Se\n0.326162 0.900020 0.767678 Se\n0.472202 0.698948 0.632333 Se\n0.571131 0.899059 0.936062 Se\n0.729796 0.698486 0.469606 Se\n0.815900 0.900741 0.766859 Se\n0.470543 0.701170 0.129834 Se\n0.628993 0.502647 0.663269 Se\n0.727851 0.702282 0.967850 Se\n0.861646 0.497040 0.830182 Se\n0.966643 0.697488 0.134892 Se\n0.130838 0.498085 0.671563 Se\n0.213427 0.697442 0.969190 Se\n0.869162 0.501915 0.328437 Se\n0.033357 0.302512 0.865108 Se\n0.138354 0.502960 0.169818 Se\n0.272149 0.297718 0.032150 Se\n0.371007 0.497353 0.336731 Se\n0.529457 0.298830 0.870166 Se\n0.184100 0.099259 0.233141 Se\n0.270204 0.301514 0.530394 Se\n0.428869 0.100941 0.063938 Se\n0.527798 0.301052 0.367667 Se\n0.673838 0.099980 0.232322 Se\n0.768538 0.297792 0.536242 Se\n0.930863 0.099198 0.068885 Se\n0.583266 0.899011 0.432567 Se\n0.669724 0.102661 0.731237 Se\n0.830708 0.904169 0.265645 Se\n0.928339 0.102740 0.568296 Se\n0.071661 0.897260 0.431704 Se\n0.985299 0.697294 0.632436 Se\n0.069137 0.900802 0.931115 Se\n0.231462 0.702208 0.463758 Se\n0.380274 0.499413 0.834917 Se\n0.786573 0.302558 0.030810 Se\n",
"nsites": 74,
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"elements": [
"Co",
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],
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"density": 7.51354125796344,
"density_atomic": 0.06486321569460454,
"volume": 1140.8623394253868,
"volume_molar": 9.284369724057537,
"formula_full": "Co34 Se40",
"formula_reduced": "Co17Se20",
"formula_anonymous": "A17B20",
"energy": -417.26822334,
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"energy_uncorrected": -398.38822334,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:44.976000Z",
"spacegroup": 2
},
{
"id": "mp-1078666",
"created_at": "2022-09-04T14:44:57.683544Z",
"structure_string": "Ga2 Pt6\n1.0\n5.585850 0.000000 0.000000\n0.000000 5.585850 0.000000\n0.000000 0.000000 3.937550\nGa Pt\n2 6\ndirect\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.762549 0.262549 0.000000 Pt\n0.237451 0.737451 0.000000 Pt\n0.262549 0.237451 0.000000 Pt\n0.737451 0.762549 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ga-Pt",
"density": 17.705133131759496,
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"volume": 122.85833346210487,
"volume_molar": 9.248377220597671,
"formula_full": "Ga2 Pt6",
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"formula_anonymous": "AB3",
"energy": -45.92351348,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:54.790000Z",
"spacegroup": 127
},
{
"id": "mp-755153",
"created_at": "2022-09-04T14:44:57.711772Z",
"structure_string": "Li4 Cr3 Fe1 O8\n1.0\n0.000146 5.109840 -0.003246\n1.486289 0.848677 4.881902\n5.943727 0.000173 0.000405\nLi Cr Fe O\n4 3 1 8\ndirect\n0.000465 0.000230 0.999870 Li\n0.499526 0.999778 0.250127 Li\n0.999210 0.000080 0.500061 Li\n0.500791 0.999915 0.749939 Li\n0.750016 0.499994 0.125005 Cr\n0.249835 0.500039 0.374449 Cr\n0.250147 0.499978 0.875544 Cr\n0.750008 0.499992 0.625004 Fe\n0.121360 0.274430 0.181357 O\n0.378639 0.725574 0.068640 O\n0.620849 0.272011 0.430514 O\n0.879151 0.727985 0.819490 O\n0.879213 0.727559 0.316632 O\n0.620788 0.272437 0.933372 O\n0.124802 0.273135 0.681792 O\n0.375202 0.726862 0.568208 O\n",
"nsites": 16,
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"elements": [
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"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.116438019421434,
"density_atomic": 0.10790108804216976,
"volume": 148.28395422432536,
"volume_molar": 5.5811677799267745,
"formula_full": "Li4 Cr3 Fe1 O8",
"formula_reduced": "Li4Cr3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -121.33900517,
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"updated_at": "2021-11-28T01:36:41.604000Z",
"spacegroup": 2
},
{
"id": "mp-1099611",
"created_at": "2022-09-04T14:44:57.724133Z",
"structure_string": "Sr4 Ca4 Co7 Cu1 O24\n1.0\n5.408392 5.409488 0.000000\n-5.408392 5.409488 0.000000\n0.000000 0.023454 7.611943\nSr Ca Co Cu O\n4 4 7 1 24\ndirect\n0.248617 0.751097 0.749500 Sr\n0.248606 0.248606 0.749665 Sr\n0.751097 0.248617 0.749500 Sr\n0.751564 0.751564 0.250267 Sr\n0.247382 0.753477 0.250242 Ca\n0.246931 0.246931 0.250269 Ca\n0.752620 0.752620 0.749566 Ca\n0.753477 0.247382 0.250242 Ca\n0.999980 0.500220 0.001619 Co\n0.999931 0.999931 0.498377 Co\n0.999945 0.500068 0.498561 Co\n0.500220 0.999980 0.001619 Co\n0.500087 0.500087 0.001573 Co\n0.500068 0.999945 0.498561 Co\n0.499948 0.499948 0.497966 Co\n0.000069 0.000069 0.000252 Cu\n0.254736 0.999858 0.007621 O\n0.254567 0.499993 0.006804 O\n0.250939 0.000002 0.493308 O\n0.243788 0.499738 0.495694 O\n0.745200 0.000256 0.001700 O\n0.745475 0.499745 0.001736 O\n0.748994 0.000392 0.497170 O\n0.756228 0.499520 0.497622 O\n0.996903 0.996903 0.744465 O\n0.997346 0.502023 0.748359 O\n0.002539 0.002539 0.253861 O\n0.002149 0.498591 0.251491 O\n0.502023 0.997346 0.748359 O\n0.501074 0.501074 0.742682 O\n0.498591 0.002149 0.251491 O\n0.499404 0.499404 0.258200 O\n0.000256 0.745200 0.001700 O\n0.999858 0.254736 0.007621 O\n0.000392 0.748994 0.497170 O\n0.000002 0.250939 0.493308 O\n0.499745 0.745475 0.001736 O\n0.499993 0.254567 0.006804 O\n0.499520 0.756228 0.497622 O\n0.499738 0.243788 0.495694 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 5.110825781960973,
"density_atomic": 0.08980699082982743,
"volume": 445.39962457705326,
"volume_molar": 6.705648084135427,
"formula_full": "Sr4 Ca4 Co7 Cu1 O24",
"formula_reduced": "Sr4Ca4Co7CuO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -264.29551707,
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"updated_at": "2021-11-28T01:36:48.510000Z",
"spacegroup": 8
},
{
"id": "mp-1034890",
"created_at": "2022-09-04T14:44:57.751004Z",
"structure_string": "Mg14 V1 Ni1 O16\n1.0\n8.533827 0.000000 0.000000\n0.000000 8.533827 0.000000\n0.000000 0.000000 4.274948\nMg V Ni O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249094 0.500000 Mg\n0.000000 0.750906 0.500000 Mg\n0.500000 0.248542 0.500000 Mg\n0.500000 0.751458 0.500000 Mg\n0.249094 0.000000 0.500000 Mg\n0.248542 0.500000 0.500000 Mg\n0.750906 0.000000 0.500000 Mg\n0.751458 0.500000 0.500000 Mg\n0.248791 0.248791 0.000000 Mg\n0.248791 0.751209 0.000000 Mg\n0.751209 0.248791 0.000000 Mg\n0.751209 0.751209 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Ni\n0.250053 0.000000 0.000000 O\n0.244579 0.500000 0.000000 O\n0.749947 0.000000 0.000000 O\n0.755421 0.500000 0.000000 O\n0.250111 0.250111 0.500000 O\n0.250111 0.749889 0.500000 O\n0.749889 0.250111 0.500000 O\n0.749889 0.749889 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.250053 0.000000 O\n0.000000 0.749947 0.000000 O\n0.500000 0.244579 0.000000 O\n0.500000 0.755421 0.000000 O\n",
"nsites": 32,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-V",
"density": 3.765051164977708,
"density_atomic": 0.10278541009436737,
"volume": 311.3282319992767,
"volume_molar": 5.85894511144244,
"formula_full": "Mg14 V1 Ni1 O16",
"formula_reduced": "Mg14VNiO16",
"formula_anonymous": "ABC14D16",
"energy": -208.21877955,
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"updated_at": "2021-11-28T01:36:44.235000Z",
"spacegroup": 123
},
{
"id": "mp-757236",
"created_at": "2022-09-04T14:44:57.697247Z",
"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
"nsites": 26,
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"elements": [
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"Mn",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Ni-O-P",
"density": 2.8066592611226433,
"density_atomic": 0.09445800965648574,
"volume": 275.2545823753208,
"volume_molar": 6.375468614996912,
"formula_full": "Li6 Mn1 Ni1 P2 C2 O14",
"formula_reduced": "Li6MnNiP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -186.13889481,
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"updated_at": "2021-11-28T01:36:46.317000Z",
"spacegroup": 6
},
{
"id": "mp-1203885",
"created_at": "2022-09-04T14:44:57.707905Z",
"structure_string": "In4 Hg24 Sb16 Br28\n1.0\n13.375963 0.000000 0.000000\n0.000000 13.375963 0.000000\n0.000000 0.000000 13.375963\nIn Hg Sb Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n0.448496 0.687066 0.703760 Hg\n0.551504 0.187066 0.796240 Hg\n0.051504 0.312934 0.203760 Hg\n0.948496 0.812934 0.296240 Hg\n0.703760 0.448496 0.687066 Hg\n0.796240 0.551504 0.187066 Hg\n0.203760 0.051504 0.312934 Hg\n0.296240 0.948496 0.812934 Hg\n0.687066 0.703760 0.448496 Hg\n0.187066 0.796240 0.551504 Hg\n0.312934 0.203760 0.051504 Hg\n0.812934 0.296240 0.948496 Hg\n0.551504 0.312934 0.296240 Hg\n0.448496 0.812934 0.203760 Hg\n0.948496 0.687066 0.796240 Hg\n0.051504 0.187066 0.703760 Hg\n0.296240 0.551504 0.312934 Hg\n0.203760 0.448496 0.812934 Hg\n0.796240 0.948496 0.687066 Hg\n0.703760 0.051504 0.187066 Hg\n0.312934 0.296240 0.551504 Hg\n0.812934 0.203760 0.448496 Hg\n0.687066 0.796240 0.948496 Hg\n0.187066 0.703760 0.051504 Hg\n0.633283 0.633283 0.633283 Sb\n0.366717 0.133283 0.866717 Sb\n0.866717 0.366717 0.133283 Sb\n0.133283 0.866717 0.366717 Sb\n0.366717 0.366717 0.366717 Sb\n0.633283 0.866717 0.133283 Sb\n0.133283 0.633283 0.866717 Sb\n0.866717 0.133283 0.633283 Sb\n0.261784 0.761784 0.738216 Sb\n0.738216 0.261784 0.761784 Sb\n0.238216 0.238216 0.238216 Sb\n0.761784 0.738216 0.261784 Sb\n0.738216 0.238216 0.261784 Sb\n0.261784 0.738216 0.238216 Sb\n0.761784 0.761784 0.761784 Sb\n0.238216 0.261784 0.738216 Sb\n0.452308 0.695246 0.960990 Br\n0.547692 0.195246 0.539010 Br\n0.047692 0.304754 0.460990 Br\n0.952308 0.804754 0.039010 Br\n0.960990 0.452308 0.695246 Br\n0.539010 0.547692 0.195246 Br\n0.460990 0.047692 0.304754 Br\n0.039010 0.952308 0.804754 Br\n0.695246 0.960990 0.452308 Br\n0.195246 0.539010 0.547692 Br\n0.304754 0.460990 0.047692 Br\n0.804754 0.039010 0.952308 Br\n0.547692 0.304754 0.039010 Br\n0.452308 0.804754 0.460990 Br\n0.952308 0.695246 0.539010 Br\n0.047692 0.195246 0.960990 Br\n0.039010 0.547692 0.304754 Br\n0.460990 0.452308 0.804754 Br\n0.539010 0.952308 0.695246 Br\n0.960990 0.047692 0.195246 Br\n0.304754 0.039010 0.547692 Br\n0.804754 0.460990 0.452308 Br\n0.695246 0.539010 0.952308 Br\n0.195246 0.960990 0.047692 Br\n0.500000 0.500000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n0.000000 0.500000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 72,
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"elements": [
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"Hg",
"Sb",
"Br"
],
"chemical_system": "Br-Hg-In-Sb",
"density": 6.563186402367279,
"density_atomic": 0.030085505996508097,
"volume": 2393.1789616021997,
"volume_molar": 20.01675079255428,
"formula_full": "In4 Hg24 Sb16 Br28",
"formula_reduced": "InHg6Sb4Br7",
"formula_anonymous": "AB4C6D7",
"energy": -176.63904673,
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"band_gap": 1.127,
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"updated_at": "2021-11-28T01:36:46.739000Z",
"spacegroup": 205
},
{
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