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{
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{
"id": "mp-766005",
"created_at": "2022-09-04T14:40:53.789086Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n1.767503 0.000175 4.922219\n-7.541814 -0.000137 0.267875\n-0.000773 -15.328144 -0.000277\nLi V C O\n8 4 8 24\ndirect\n0.105563 0.688365 0.307502 Li\n0.105481 0.688388 0.807662 Li\n0.394314 0.811501 0.057483 Li\n0.394414 0.811859 0.557567 Li\n0.605559 0.188343 0.442311 Li\n0.605488 0.188425 0.942519 Li\n0.894374 0.311431 0.192525 Li\n0.894386 0.311901 0.692400 Li\n0.499620 0.499852 0.750113 V\n0.000125 0.000030 0.499997 V\n0.500118 0.500104 0.249875 V\n0.999953 0.999995 0.999990 V\n0.671038 0.823141 0.379279 C\n0.671186 0.823130 0.879441 C\n0.829161 0.676669 0.129146 C\n0.828816 0.677077 0.629466 C\n0.171276 0.323098 0.370538 C\n0.170846 0.323198 0.870788 C\n0.329085 0.176624 0.120809 C\n0.328866 0.177132 0.620539 C\n0.922549 0.831635 0.377256 O\n0.922857 0.832103 0.877396 O\n0.577687 0.668214 0.127118 O\n0.577248 0.668414 0.627408 O\n0.422945 0.332052 0.372574 O\n0.422323 0.331640 0.872811 O\n0.077608 0.168225 0.122827 O\n0.077309 0.168413 0.622589 O\n0.594473 0.904855 0.445814 O\n0.594495 0.904955 0.945879 O\n0.094562 0.404948 0.304103 O\n0.094324 0.404844 0.804210 O\n0.905633 0.595177 0.195778 O\n0.905375 0.595140 0.695900 O\n0.405555 0.095120 0.054187 O\n0.405508 0.095178 0.554117 O\n0.500494 0.742563 0.320561 O\n0.500364 0.742104 0.820868 O\n0.999522 0.756875 0.070312 O\n0.999616 0.757891 0.570852 O\n0.000459 0.242100 0.429125 O\n0.000421 0.242618 0.929521 O\n0.499494 0.256831 0.179649 O\n0.499630 0.257925 0.679159 O\n",
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"elements": [
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],
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"volume": 576.2758284790666,
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"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
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"updated_at": "2021-11-28T01:34:59.633000Z",
"spacegroup": 14
},
{
"id": "mp-21010",
"created_at": "2022-09-04T14:40:53.825665Z",
"structure_string": "Pr4 Sn4 Ru4\n1.0\n4.894339 0.000000 0.000000\n0.000000 7.402118 0.000000\n0.000000 0.000000 7.695736\nPr Sn Ru\n4 4 4\ndirect\n0.250000 0.809152 0.468189 Pr\n0.750000 0.190848 0.531811 Pr\n0.750000 0.309152 0.031811 Pr\n0.250000 0.690848 0.968189 Pr\n0.750000 0.612695 0.695479 Sn\n0.750000 0.887305 0.195479 Sn\n0.250000 0.112695 0.804521 Sn\n0.250000 0.387305 0.304521 Sn\n0.750000 0.556992 0.348946 Ru\n0.750000 0.943008 0.848946 Ru\n0.250000 0.056992 0.151054 Ru\n0.250000 0.443008 0.651054 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Pr-Ru-Sn",
"density": 8.592907744944227,
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"volume": 278.8047778204256,
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"formula_full": "Pr4 Sn4 Ru4",
"formula_reduced": "PrSnRu",
"formula_anonymous": "ABC",
"energy": -78.26551998,
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"updated_at": "2021-11-28T01:34:57.875000Z",
"spacegroup": 62
},
{
"id": "mp-776423",
"created_at": "2022-09-04T14:40:53.863145Z",
"structure_string": "Li12 Ni4 C8 S2 O32\n1.0\n0.000000 6.587697 6.587697\n6.587697 0.000000 6.587697\n6.587697 6.587697 0.000000\nLi Ni C S O\n12 4 8 2 32\ndirect\n0.530775 0.969225 0.969225 Li\n0.530775 0.530775 0.969225 Li\n0.969225 0.530775 0.969225 Li\n0.530775 0.969225 0.530775 Li\n0.280775 0.280775 0.719225 Li\n0.280775 0.719225 0.719225 Li\n0.969225 0.530775 0.530775 Li\n0.969225 0.969225 0.530775 Li\n0.719225 0.280775 0.719225 Li\n0.280775 0.719225 0.280775 Li\n0.719225 0.280775 0.280775 Li\n0.719225 0.719225 0.280775 Li\n0.625000 0.125000 0.125000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.348213 0.348213 0.955360 C\n0.348213 0.955360 0.348213 C\n0.348213 0.348213 0.348213 C\n0.955360 0.348213 0.348213 C\n0.294640 0.901787 0.901787 C\n0.901787 0.901787 0.901787 C\n0.901787 0.294640 0.901787 C\n0.901787 0.901787 0.294640 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.565552 0.565552 0.303343 O\n0.565552 0.565552 0.565552 O\n0.565552 0.303343 0.565552 O\n0.303343 0.565552 0.565552 O\n0.492993 0.214935 0.954253 O\n0.337819 0.492993 0.954253 O\n0.492993 0.337819 0.214935 O\n0.214935 0.337819 0.954253 O\n0.492993 0.954253 0.337819 O\n0.337819 0.954253 0.214935 O\n0.214935 0.492993 0.337819 O\n0.337819 0.214935 0.492993 O\n0.954253 0.492993 0.214935 O\n0.214935 0.954253 0.492993 O\n0.954253 0.214935 0.337819 O\n0.295747 0.912181 0.757007 O\n0.954253 0.337819 0.492993 O\n0.295747 0.035065 0.912181 O\n0.035065 0.295747 0.757007 O\n0.295747 0.757007 0.035065 O\n0.912181 0.035065 0.757007 O\n0.035065 0.757007 0.912181 O\n0.912181 0.295747 0.035065 O\n0.757007 0.295747 0.912181 O\n0.035065 0.912181 0.295747 O\n0.757007 0.912181 0.035065 O\n0.912181 0.757007 0.295747 O\n0.757007 0.035065 0.295747 O\n0.946657 0.684448 0.684448 O\n0.684448 0.946657 0.684448 O\n0.684448 0.684448 0.684448 O\n0.684448 0.684448 0.946657 O\n",
"nsites": 58,
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"elements": [
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"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Ni-O-S",
"density": 2.8758641613838254,
"density_atomic": 0.10143717621838577,
"volume": 571.7824782023786,
"volume_molar": 5.93681822040751,
"formula_full": "Li12 Ni4 C8 S2 O32",
"formula_reduced": "Li6Ni2C4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -403.7053621,
"energy_per_atom": -6.960437277586207,
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"updated_at": "2021-11-28T01:35:00.309000Z",
"spacegroup": 203
},
{
"id": "mp-1197040",
"created_at": "2022-09-04T14:40:53.880273Z",
"structure_string": "Cd10 P8 O40\n1.0\n4.593525 9.109924 0.000000\n-4.593525 9.109924 0.000000\n0.000000 0.871943 9.754106\nCd P O\n10 8 40\ndirect\n0.129508 0.870492 0.250000 Cd\n0.870492 0.129508 0.750000 Cd\n0.734815 0.592023 0.188007 Cd\n0.407977 0.265185 0.311993 Cd\n0.265185 0.407977 0.811993 Cd\n0.592024 0.734815 0.688007 Cd\n0.810794 0.840006 0.369238 Cd\n0.159994 0.189206 0.130762 Cd\n0.189206 0.159994 0.630762 Cd\n0.840006 0.810794 0.869238 Cd\n0.895072 0.268727 0.407815 P\n0.731273 0.104928 0.092185 P\n0.104928 0.731273 0.592185 P\n0.268727 0.895072 0.907815 P\n0.097033 0.574312 0.122986 P\n0.425688 0.902967 0.377014 P\n0.902967 0.425688 0.877014 P\n0.574312 0.097033 0.622986 P\n0.876328 0.430779 0.373597 O\n0.569221 0.123672 0.126403 O\n0.123672 0.569221 0.626403 O\n0.430779 0.876328 0.873597 O\n0.725089 0.303863 0.407178 O\n0.696137 0.274911 0.092822 O\n0.274911 0.696137 0.592822 O\n0.303863 0.725089 0.907178 O\n0.008379 0.147273 0.294593 O\n0.852727 0.991621 0.205407 O\n0.991621 0.852727 0.705407 O\n0.147273 0.008379 0.794593 O\n0.968884 0.194999 0.550095 O\n0.805001 0.031116 0.949905 O\n0.031116 0.805001 0.449905 O\n0.194999 0.968884 0.050095 O\n0.084806 0.601446 0.965052 O\n0.398554 0.915194 0.534948 O\n0.915194 0.398554 0.034948 O\n0.601446 0.084806 0.465052 O\n0.185546 0.636464 0.182396 O\n0.363536 0.814454 0.317604 O\n0.814454 0.363536 0.817604 O\n0.636464 0.185546 0.682396 O\n0.199330 0.386327 0.159070 O\n0.613673 0.800670 0.340930 O\n0.800670 0.613673 0.840930 O\n0.386327 0.199330 0.659070 O\n0.920590 0.664031 0.187623 O\n0.335969 0.079410 0.312377 O\n0.079410 0.335969 0.812377 O\n0.664031 0.920590 0.687623 O\n0.512049 0.586049 0.189741 O\n0.413951 0.487951 0.310259 O\n0.487951 0.413951 0.810259 O\n0.586049 0.512049 0.689741 O\n0.805531 0.654836 0.525418 O\n0.345164 0.194469 0.974582 O\n0.194469 0.345164 0.474582 O\n0.654836 0.805531 0.025418 O\n",
"nsites": 58,
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"elements": [
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"P",
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],
"chemical_system": "Cd-O-P",
"density": 4.092342965823563,
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"volume": 816.3535858227789,
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"formula_full": "Cd10 P8 O40",
"formula_reduced": "Cd5(PO5)4",
"formula_anonymous": "A4B5C20",
"energy": -342.94315724,
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"spacegroup": 15
},
{
"id": "mp-989532",
"created_at": "2022-09-04T14:40:53.881261Z",
"structure_string": "Rb2 Tl1 In1 F6\n1.0\n0.000000 4.762499 4.762499\n4.762499 0.000000 4.762499\n4.762499 4.762499 0.000000\nRb Tl In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.721587 0.278413 0.278413 F\n0.278413 0.278414 0.721587 F\n0.278413 0.721587 0.721586 F\n0.278413 0.721586 0.278414 F\n0.721587 0.278413 0.721586 F\n0.721587 0.721587 0.278413 F\n",
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"density": 4.64347257294799,
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"volume_molar": 13.010248461695674,
"formula_full": "Rb2 Tl1 In1 F6",
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"spacegroup": 225
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{
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"structure_string": "Np2 Co4\n1.0\n4.260472 0.000000 2.459785\n1.420157 4.016812 2.459785\n0.000000 0.000000 4.919569\nNp Co\n2 4\ndirect\n0.875000 0.875000 0.875000 Np\n0.125000 0.125000 0.125000 Np\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
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"formula_full": "Np2 Co4",
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{
"id": "mp-1216593",
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"structure_string": "U1 Ti1\n1.0\n-1.507162 -1.743606 1.743606\n-1.507162 1.743606 -1.743606\n0.000000 -3.567201 -3.567201\nU Ti\n1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ti\n",
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{
"id": "mp-761100",
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"structure_string": "Li4 Nb3 Cr2 Fe3 O16\n1.0\n3.034922 5.259764 0.000000\n-3.034922 5.259764 0.000000\n0.000000 0.271479 9.758070\nLi Nb Cr Fe O\n4 3 2 3 16\ndirect\n0.333921 0.333921 0.097510 Li\n0.990507 0.990507 0.999476 Li\n0.983471 0.983471 0.512817 Li\n0.664874 0.664874 0.615360 Li\n0.173143 0.173143 0.789485 Nb\n0.339190 0.838527 0.287932 Nb\n0.838527 0.339190 0.287932 Nb\n0.343286 0.343286 0.523006 Cr\n0.672637 0.672637 0.009442 Cr\n0.166508 0.663427 0.786163 Fe\n0.663427 0.166508 0.786163 Fe\n0.830170 0.830170 0.282790 Fe\n0.177520 0.674590 0.401340 O\n0.477992 0.477992 0.658289 O\n0.332102 0.332102 0.899011 O\n0.004896 0.004896 0.693821 O\n0.007971 0.007971 0.184252 O\n0.674590 0.177520 0.401340 O\n0.044459 0.474322 0.650745 O\n0.474322 0.044459 0.650745 O\n0.834597 0.834597 0.898895 O\n0.169328 0.169328 0.397148 O\n0.518661 0.959955 0.154354 O\n0.959955 0.518661 0.154354 O\n0.659925 0.659925 0.403948 O\n0.339085 0.847206 0.901683 O\n0.522272 0.522272 0.161711 O\n0.847206 0.339085 0.901683 O\n",
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"formula_full": "Li4 Nb3 Cr2 Fe3 O16",
"formula_reduced": "Li4Nb3Cr2Fe3O16",
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{
"id": "mp-1271166",
"created_at": "2022-09-04T14:40:53.819588Z",
"structure_string": "Co4 F12\n1.0\n-2.745342 -1.581510 -2.229164\n5.454507 -0.004072 -6.637302\n-0.010058 -6.247116 4.412352\nCo F\n4 12\ndirect\n0.999626 0.000072 0.499955 Co\n0.000370 0.499923 0.750035 Co\n0.998813 0.999472 0.999722 Co\n0.001210 0.500516 0.250266 Co\n0.499766 0.007593 0.003972 F\n0.500236 0.492435 0.246046 F\n0.499670 0.989622 0.494609 F\n0.500331 0.510362 0.755384 F\n0.999974 0.249999 0.625015 F\n0.001925 0.760423 0.880219 F\n0.000021 0.250015 0.125032 F\n0.998053 0.739573 0.369756 F\n0.999223 0.502425 0.507622 F\n0.000782 0.997637 0.742408 F\n0.001281 0.502527 0.994899 F\n0.998720 0.997405 0.255061 F\n",
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"formula_full": "Co4 F12",
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}