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{
"id": "mp-672118",
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"structure_string": "K4 Ta2 Ag2 S8\n1.0\n0.000000 6.765673 11.551202\n2.994426 0.000000 11.551202\n2.994426 6.765673 0.000000\nK Ta Ag S\n4 2 2 8\ndirect\n0.813907 0.799118 0.439505 K\n0.202404 0.188793 0.546259 K\n0.440589 0.452106 0.806268 K\n0.563182 0.545966 0.190049 K\n0.368387 0.382781 0.382993 Ta\n0.616063 0.633973 0.632319 Ta\n0.882024 0.867370 0.874295 Ag\n0.121272 0.127954 0.133805 Ag\n0.123622 0.740606 0.420023 S\n0.200002 0.432958 0.756363 S\n0.430890 0.200193 0.114543 S\n0.749633 0.120185 0.204975 S\n0.889213 0.244697 0.563675 S\n0.250733 0.884521 0.801320 S\n0.563642 0.802427 0.884792 S\n0.785533 0.579204 0.255068 S\n",
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{
"id": "mp-1216223",
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"structure_string": "Zr12 Fe8 Sb12\n1.0\n0.000000 -4.309772 0.000000\n-6.847600 0.000000 0.013338\n0.041881 0.000000 -22.070315\nZr Fe Sb\n12 8 12\ndirect\n0.750000 0.500908 0.092118 Zr\n0.750000 0.506346 0.423787 Zr\n0.750000 0.501921 0.759079 Zr\n0.750000 0.005639 0.078067 Zr\n0.750000 0.006266 0.406664 Zr\n0.750000 0.008657 0.741839 Zr\n0.250000 0.498832 0.240876 Zr\n0.250000 0.505097 0.572675 Zr\n0.250000 0.507384 0.907575 Zr\n0.250000 0.998008 0.257505 Zr\n0.250000 0.990554 0.592690 Zr\n0.250000 0.990558 0.926854 Zr\n0.750000 0.848039 0.525984 Fe\n0.750000 0.849661 0.859370 Fe\n0.250000 0.646107 0.024033 Fe\n0.250000 0.644655 0.357354 Fe\n0.250000 0.644021 0.689935 Fe\n0.250000 0.146286 0.141611 Fe\n0.250000 0.149173 0.475689 Fe\n0.250000 0.148150 0.808710 Fe\n0.750000 0.235191 0.199811 Sb\n0.750000 0.235660 0.533944 Sb\n0.750000 0.236554 0.868426 Sb\n0.750000 0.734478 0.299938 Sb\n0.750000 0.729778 0.637466 Sb\n0.750000 0.731707 0.971750 Sb\n0.250000 0.767009 0.138447 Sb\n0.250000 0.771381 0.467234 Sb\n0.250000 0.769385 0.800550 Sb\n0.250000 0.271944 0.028092 Sb\n0.250000 0.269886 0.360663 Sb\n0.250000 0.272369 0.694063 Sb\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Fe-Sb-Zr",
"density": 7.654949751702907,
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"volume": 651.3277847465789,
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"formula_full": "Zr12 Fe8 Sb12",
"formula_reduced": "Zr3Fe2Sb3",
"formula_anonymous": "A2B3C3",
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"spacegroup": 6
},
{
"id": "mp-973933",
"created_at": "2022-09-04T14:40:21.973299Z",
"structure_string": "Ni2 N2\n1.0\n1.516734 -2.627060 0.000000\n1.516734 2.627060 0.000000\n0.000000 0.000000 5.070463\nNi N\n2 2\ndirect\n0.666667 0.333333 0.873046 Ni\n0.333333 0.666667 0.373046 Ni\n0.666667 0.333333 0.501956 N\n0.333333 0.666667 0.001956 N\n",
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"density_atomic": 0.09899265302500455,
"volume": 40.40703908591721,
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"formula_full": "Ni2 N2",
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"energy": -27.14205919,
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"spacegroup": 186
},
{
"id": "mp-779579",
"created_at": "2022-09-04T14:40:21.981603Z",
"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.523288 0.000000 0.000000\n-0.001091 6.256750 0.000000\n-0.005636 -0.011496 10.476955\nLi Cu P O\n2 10 4 16\ndirect\n0.674532 0.249177 0.496092 Li\n0.324878 0.749356 0.248277 Li\n0.798288 0.004456 0.750071 Cu\n0.803215 0.996630 0.244793 Cu\n0.657662 0.244939 0.000395 Cu\n0.330161 0.258230 0.248715 Cu\n0.349506 0.251331 0.751974 Cu\n0.195960 0.495121 0.998847 Cu\n0.201521 0.505101 0.495437 Cu\n0.343313 0.743268 0.747194 Cu\n0.654947 0.755470 0.496598 Cu\n0.664940 0.756409 0.003352 Cu\n0.171629 0.994068 0.003066 P\n0.170645 0.004622 0.497101 P\n0.827389 0.502740 0.254360 P\n0.830416 0.496617 0.745942 P\n0.176499 0.995599 0.645154 O\n0.905066 0.015709 0.448600 O\n0.180622 0.992516 0.150865 O\n0.910396 0.993913 0.949466 O\n0.320378 0.205468 0.450169 O\n0.301655 0.199126 0.949283 O\n0.698952 0.295604 0.199631 O\n0.696363 0.297808 0.686133 O\n0.824532 0.492712 0.893777 O\n0.093605 0.496742 0.694769 O\n0.818216 0.494622 0.402044 O\n0.091846 0.514567 0.203873 O\n0.699346 0.704378 0.695507 O\n0.678098 0.701155 0.204491 O\n0.298687 0.801799 0.436468 O\n0.306742 0.790742 0.950151 O\n",
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"elements": [
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"density": 4.720400928826737,
"density_atomic": 0.08838293273920722,
"volume": 362.06085279408927,
"volume_molar": 6.813691935036391,
"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -197.24981503,
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"updated_at": "2021-11-28T01:34:47.615000Z",
"spacegroup": 1
},
{
"id": "mp-1026500",
"created_at": "2022-09-04T14:40:21.988649Z",
"structure_string": "Mg14 Ga1 B1\n1.0\n6.231721 -0.134113 0.000000\n-3.232006 5.597998 0.000000\n0.000000 0.000000 9.875948\nMg Ga B\n14 1 1\ndirect\n0.174095 0.337047 0.625000 Mg\n0.174581 0.837290 0.625000 Mg\n0.745263 0.365186 0.125000 Mg\n0.660242 0.328600 0.625000 Mg\n0.745263 0.880076 0.125000 Mg\n0.660242 0.831642 0.625000 Mg\n0.312090 0.170907 0.336200 Mg\n0.312090 0.170907 0.913800 Mg\n0.312090 0.641184 0.336200 Mg\n0.312090 0.641184 0.913800 Mg\n0.824624 0.162313 0.374281 Mg\n0.824624 0.162313 0.875719 Mg\n0.826281 0.663141 0.379294 Mg\n0.826281 0.663141 0.870706 Mg\n0.182005 0.841002 0.125000 Ga\n0.108138 0.304069 0.125000 B\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.053711375971553,
"density_atomic": 0.0470251765317364,
"volume": 340.2432734984398,
"volume_molar": 12.806205535317389,
"formula_full": "Mg14 Ga1 B1",
"formula_reduced": "Mg14GaB",
"formula_anonymous": "ABC14",
"energy": -29.66616729,
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},
{
"id": "mp-22804",
"created_at": "2022-09-04T14:40:21.991321Z",
"structure_string": "Na6 In4 As6 O24\n1.0\n6.719897 6.401695 0.000000\n-6.719897 6.401695 0.000000\n0.000000 2.824807 6.376142\nNa In As O\n6 4 6 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.275959 0.724041 0.750000 Na\n0.004643 0.995357 0.750000 Na\n0.995357 0.004643 0.250000 Na\n0.724041 0.275959 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.378718 0.066038 0.854589 In\n0.066038 0.378718 0.354589 In\n0.621282 0.933962 0.145411 In\n0.933962 0.621282 0.645411 In\n0.864145 0.657293 0.132266 As\n0.723454 0.276546 0.750000 As\n0.657293 0.864145 0.632266 As\n0.276546 0.723454 0.250000 As\n0.135855 0.342707 0.867734 As\n0.342707 0.135855 0.367734 As\n0.154897 0.161332 0.385202 O\n0.000881 0.331533 0.101620 O\n0.838668 0.845103 0.114798 O\n0.668467 0.999119 0.398380 O\n0.751289 0.155083 0.969703 O\n0.702677 0.543802 0.182191 O\n0.408886 0.052122 0.168914 O\n0.331533 0.000881 0.601620 O\n0.947878 0.591114 0.331086 O\n0.456239 0.737417 0.275806 O\n0.591114 0.947878 0.831086 O\n0.262583 0.543761 0.224194 O\n0.845103 0.838668 0.614798 O\n0.052123 0.408886 0.668914 O\n0.297323 0.456198 0.817809 O\n0.737417 0.456239 0.775806 O\n0.155083 0.751289 0.469703 O\n0.844917 0.248711 0.530297 O\n0.999119 0.668467 0.898380 O\n0.543802 0.702677 0.682191 O\n0.543761 0.262583 0.724194 O\n0.161332 0.154897 0.885202 O\n0.248711 0.844917 0.030297 O\n0.456198 0.297323 0.317809 O\n",
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"volume": 548.5870753557033,
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"formula_full": "Na6 In4 As6 O24",
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{
"id": "mp-647374",
"created_at": "2022-09-04T14:40:22.009671Z",
"structure_string": "Sb4 Pb4 O14\n1.0\n0.000000 5.370154 5.370154\n5.370154 0.000000 5.370154\n5.370154 5.370154 0.000000\nSb Pb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.625000 Sb\n0.125000 0.625000 0.625000 Sb\n0.125000 0.625000 0.125000 Pb\n0.625000 0.125000 0.125000 Pb\n0.125000 0.125000 0.625000 Pb\n0.125000 0.125000 0.125000 Pb\n0.973458 0.526542 0.973458 O\n0.276542 0.723458 0.723458 O\n0.526542 0.973458 0.973458 O\n0.526542 0.973458 0.526542 O\n0.526542 0.526542 0.973458 O\n0.276542 0.723458 0.276542 O\n0.500000 0.500000 0.500000 O\n0.973458 0.526542 0.526542 O\n0.276542 0.276542 0.723458 O\n0.723458 0.276542 0.276542 O\n0.750000 0.750000 0.750000 O\n0.723458 0.723458 0.276542 O\n0.723458 0.276542 0.723458 O\n0.973458 0.973458 0.526542 O\n",
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{
"id": "mp-761270",
"created_at": "2022-09-04T14:40:22.017507Z",
"structure_string": "Li9 Cr5 O12\n1.0\n-2.591886 -4.554134 0.118092\n2.591894 -4.554142 -0.118142\n-0.621632 0.000057 10.035312\nLi Cr O\n9 5 12\ndirect\n0.801734 0.198287 0.255251 Li\n0.739632 0.260331 0.805264 Li\n0.352628 0.191948 0.752295 Li\n0.807930 0.647360 0.752226 Li\n0.000026 0.999931 0.999955 Li\n0.192059 0.352559 0.247767 Li\n0.647450 0.807769 0.247777 Li\n0.260390 0.739581 0.194767 Li\n0.198594 0.801400 0.744652 Li\n0.165253 0.165389 0.499999 Cr\n0.499995 0.499786 0.499961 Cr\n0.834649 0.834988 0.500004 Cr\n0.332159 0.332231 0.000110 Cr\n0.667701 0.667880 0.000067 Cr\n0.814536 0.185591 0.605994 O\n0.327719 0.021340 0.119114 O\n0.978616 0.672224 0.119116 O\n0.854282 0.477172 0.392041 O\n0.522944 0.145817 0.392057 O\n0.608125 0.391856 0.115014 O\n0.391759 0.608172 0.885006 O\n0.477086 0.854341 0.607888 O\n0.145791 0.522971 0.607881 O\n0.021312 0.327787 0.880927 O\n0.672153 0.978636 0.880910 O\n0.185458 0.814658 0.393918 O\n",
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"formula_full": "Li9 Cr5 O12",
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{
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"structure_string": "Ca6 Ho3 F21\n1.0\n1.842487 3.890439 0.000000\n-1.842487 3.890439 0.000000\n0.000000 3.150640 30.172409\nCa Ho F\n6 3 21\ndirect\n0.985300 0.985300 0.002296 Ca\n0.692583 0.692583 0.088843 Ca\n0.110835 0.110835 0.211159 Ca\n0.526092 0.526092 0.333519 Ca\n0.097311 0.097311 0.454588 Ca\n0.476387 0.476387 0.876254 Ca\n0.826447 0.826447 0.549305 Ho\n0.390768 0.390768 0.658002 Ho\n0.953786 0.953786 0.766754 Ho\n0.011618 0.011618 0.094407 F\n0.694401 0.694401 0.164007 F\n0.413681 0.413681 0.221735 F\n0.112089 0.112089 0.286003 F\n0.784500 0.784500 0.469028 F\n0.830691 0.830691 0.343552 F\n0.536790 0.536790 0.407963 F\n0.326276 0.326276 0.585875 F\n0.447998 0.447998 0.504689 F\n0.119817 0.119817 0.531413 F\n0.874839 0.874839 0.694678 F\n0.979788 0.979788 0.611156 F\n0.403202 0.403202 0.804976 F\n0.667342 0.667342 0.636471 F\n0.536832 0.536832 0.720586 F\n0.224586 0.224586 0.743744 F\n0.014815 0.014815 0.934929 F\n0.075248 0.075248 0.831480 F\n0.766242 0.766242 0.882793 F\n0.663563 0.663563 0.010255 F\n0.338948 0.338948 0.050097 F\n",
"nsites": 30,
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"formula_full": "Ca6 Ho3 F21",
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{
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"structure_string": "Si1 H12 C4 N10 F6\n1.0\n6.189200 0.000000 0.000000\n-2.485662 7.214662 0.000000\n-2.204574 -2.281313 6.980120\nSi H C N F\n1 12 4 10 6\ndirect\n0.000000 0.500000 0.000000 Si\n0.514955 0.443164 0.666193 H\n0.485045 0.556836 0.333807 H\n0.310047 0.509398 0.744084 H\n0.689953 0.490602 0.255916 H\n0.424715 0.883985 0.129255 H\n0.575285 0.116015 0.870745 H\n0.419075 0.074488 0.293835 H\n0.580925 0.925512 0.706165 H\n0.855724 0.327409 0.557070 H\n0.144276 0.672591 0.442930 H\n0.879077 0.906173 0.147184 H\n0.120923 0.093827 0.852816 H\n0.152978 0.284168 0.493886 C\n0.847022 0.715832 0.506114 C\n0.764394 0.093018 0.307988 C\n0.235606 0.906982 0.692012 C\n0.165459 0.147657 0.367404 N\n0.834541 0.852343 0.632596 N\n0.342404 0.441822 0.631909 N\n0.657596 0.558178 0.368091 N\n0.518889 0.018219 0.231415 N\n0.481111 0.981781 0.768585 N\n0.910547 0.255196 0.462084 N\n0.089453 0.744804 0.537916 N\n0.919039 0.031496 0.250483 N\n0.080961 0.968504 0.749517 N\n0.829728 0.443470 0.758601 F\n0.170272 0.556530 0.241399 F\n0.944350 0.705154 0.048304 F\n0.055650 0.294846 0.951696 F\n0.262281 0.630755 0.967489 F\n0.737719 0.369245 0.032511 F\n",
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],
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"formula_full": "Si1 H12 C4 N10 F6",
"formula_reduced": "SiH12C4(N5F3)2",
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"spacegroup": 2
},
{
"id": "mp-1194359",
"created_at": "2022-09-04T14:40:22.035807Z",
"structure_string": "U8 Mn1 Se17\n1.0\n4.380984 6.951523 0.000000\n-4.380984 6.951523 0.000000\n0.000000 2.218512 10.656583\nU Mn Se\n8 1 17\ndirect\n0.818114 0.303683 0.299091 U\n0.303683 0.818114 0.299091 U\n0.181886 0.696317 0.700909 U\n0.696317 0.181886 0.700909 U\n0.201879 0.201879 0.541642 U\n0.798121 0.798121 0.458358 U\n0.679462 0.679462 0.986682 U\n0.320538 0.320538 0.013318 U\n0.000000 0.000000 0.000000 Mn\n0.819382 0.434523 0.535730 Se\n0.434523 0.819382 0.535730 Se\n0.180618 0.565477 0.464270 Se\n0.565477 0.180618 0.464270 Se\n0.945291 0.324943 0.029013 Se\n0.324943 0.945291 0.029013 Se\n0.054709 0.675057 0.970987 Se\n0.675057 0.054709 0.970987 Se\n0.213645 0.213645 0.276530 Se\n0.786355 0.786355 0.723470 Se\n0.056934 0.056934 0.771986 Se\n0.943066 0.943066 0.228014 Se\n0.299901 0.299901 0.754599 Se\n0.700099 0.700099 0.245401 Se\n0.520754 0.520754 0.830116 Se\n0.479246 0.479246 0.169884 Se\n0.000000 0.000000 0.500000 Se\n",
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-Se-U",
"density": 8.446161789182035,
"density_atomic": 0.04005656916785258,
"volume": 649.0820492151962,
"volume_molar": 15.034090250627534,
"formula_full": "U8 Mn1 Se17",
"formula_reduced": "U8MnSe17",
"formula_anonymous": "AB8C17",
"energy": -194.51349551,
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"updated_at": "2021-11-28T01:34:49.604000Z",
"spacegroup": 12
},
{
"id": "mp-864966",
"created_at": "2022-09-04T14:40:22.039759Z",
"structure_string": "Mn1 Si1 Ru2\n1.0\n0.000000 2.960252 2.960252\n2.960252 0.000000 2.960252\n2.960252 2.960252 0.000000\nMn Si Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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],
"chemical_system": "Mn-Ru-Si",
"density": 9.126979124025798,
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"volume": 51.88192066706305,
"volume_molar": 7.81100572890517,
"formula_full": "Mn1 Si1 Ru2",
"formula_reduced": "MnSiRu2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:52.775000Z",
"spacegroup": 225
}
]
}