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{
"id": "mp-1187409",
"created_at": "2022-09-04T14:41:36.829308Z",
"structure_string": "Th2 Cu1 Tc1\n1.0\n0.000000 3.575399 3.575399\n3.575399 0.000000 3.575399\n3.575399 3.575399 0.000000\nTh Cu Tc\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Th\n0.750000 0.750000 0.750000 Th\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "K2 Se6\n1.0\n3.245083 5.653658 0.000000\n-3.245083 5.653658 0.000000\n0.000000 1.432389 7.992731\nK Se\n2 6\ndirect\n0.910418 0.875745 0.732318 K\n0.124255 0.089582 0.267682 K\n0.981417 0.643976 0.362208 Se\n0.356024 0.018583 0.637792 Se\n0.713060 0.855670 0.156412 Se\n0.144330 0.286940 0.843588 Se\n0.722509 0.414013 0.865942 Se\n0.585987 0.277491 0.134058 Se\n",
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{
"id": "mp-1184285",
"created_at": "2022-09-04T14:47:55.841663Z",
"structure_string": "Ga2 Sn6\n1.0\n3.291999 -5.701909 0.000000\n3.291999 5.701909 0.000000\n0.000000 0.000000 5.518383\nGa Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.169124 0.338249 0.250000 Sn\n0.661751 0.830876 0.250000 Sn\n0.169124 0.830876 0.250000 Sn\n0.830876 0.661751 0.750000 Sn\n0.338249 0.169124 0.750000 Sn\n0.830876 0.169124 0.750000 Sn\n",
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"volume": 207.16758876104444,
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"formula_full": "Ga2 Sn6",
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"updated_at": "2021-11-28T01:38:21.996000Z",
"spacegroup": 194
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{
"id": "mp-1078396",
"created_at": "2022-09-04T14:48:03.015522Z",
"structure_string": "In2 Se4 N2\n1.0\n-3.618409 3.618409 3.509614\n3.618409 -3.618409 3.509614\n3.618409 3.618409 -3.509614\nIn Se N\n2 4 2\ndirect\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.693405 0.193405 0.886810 Se\n0.306595 0.806595 0.113190 Se\n0.806595 0.693405 0.500000 Se\n0.193405 0.306595 0.500000 Se\n0.250000 0.250000 0.000000 N\n0.750000 0.750000 0.000000 N\n",
"nsites": 8,
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"density_atomic": 0.043524654457969304,
"volume": 183.80387161316594,
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"formula_full": "In2 Se4 N2",
"formula_reduced": "InSe2N",
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"updated_at": "2021-11-28T01:38:24.538000Z",
"spacegroup": 140
},
{
"id": "mp-580287",
"created_at": "2022-09-04T14:44:08.261262Z",
"structure_string": "Zr3 Cu1\n1.0\n4.311517 0.000000 0.000000\n0.000000 4.311517 0.000000\n0.000000 0.000000 4.311517\nZr Cu\n3 1\ndirect\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cu\n",
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"volume": 80.14756059025784,
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"formula_full": "Zr3 Cu1",
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"spacegroup": 221
},
{
"id": "mp-754472",
"created_at": "2022-09-04T14:42:56.036613Z",
"structure_string": "Ho1 Cu1 O2\n1.0\n5.814016 -1.766501 0.000000\n5.814016 1.766501 0.000000\n5.277291 0.000000 3.012225\nHo Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Cu\n0.106689 0.106689 0.106689 O\n0.893311 0.893311 0.893311 O\n",
"nsites": 4,
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"density": 6.990493395345912,
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"volume": 61.873903339253495,
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"formula_full": "Ho1 Cu1 O2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:07.625000Z",
"spacegroup": 166
},
{
"id": "mp-1188080",
"created_at": "2022-09-04T14:44:58.740612Z",
"structure_string": "Yb6 Eu2\n1.0\n3.851822 -6.671552 0.000000\n3.851822 6.671552 0.000000\n0.000000 0.000000 6.338367\nYb Eu\n6 2\ndirect\n0.166786 0.333571 0.250000 Yb\n0.666429 0.833214 0.250000 Yb\n0.166786 0.833214 0.250000 Yb\n0.833214 0.666429 0.750000 Yb\n0.333571 0.166786 0.750000 Yb\n0.833214 0.166786 0.750000 Yb\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n",
"nsites": 8,
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"density": 6.841565912940255,
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"volume": 325.76202967290646,
"volume_molar": 24.522309961919245,
"formula_full": "Yb6 Eu2",
"formula_reduced": "Yb3Eu",
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"updated_at": "2021-11-28T01:36:47.710000Z",
"spacegroup": 194
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{
"id": "mp-1147755",
"created_at": "2022-09-04T14:41:16.481028Z",
"structure_string": "Ga2 Cu1 S2 O2\n1.0\n-2.029468 2.029468 7.519393\n2.029468 -2.029468 7.519393\n2.029468 2.029468 -7.519393\nGa Cu S O\n2 1 2 2\ndirect\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n0.836628 0.836628 0.000000 S\n0.163372 0.163372 0.000000 S\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 7,
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"density": 4.009484327926438,
"density_atomic": 0.05650551651470532,
"volume": 123.8817098181605,
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"formula_full": "Ga2 Cu1 S2 O2",
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"formula_anonymous": "AB2C2D2",
"energy": -29.614094179999995,
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"spacegroup": 139
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{
"id": "mp-1226862",
"created_at": "2022-09-04T14:45:14.158418Z",
"structure_string": "Ce2 Al3 Sn1\n1.0\n0.000000 0.000000 -4.160288\n-2.241625 -3.883287 0.000000\n-6.749580 3.897549 0.000000\nCe Al Sn\n2 3 1\ndirect\n0.000000 0.999989 0.995653 Ce\n0.000000 0.499954 0.505078 Ce\n0.500000 0.499939 0.830960 Al\n0.500000 0.500014 0.153379 Al\n0.500000 0.999970 0.679022 Al\n0.500000 0.999933 0.335908 Sn\n",
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"formula_full": "Ce2 Al3 Sn1",
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{
"id": "mp-1026843",
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"structure_string": "Li1 Mg14 Si1\n1.0\n6.234642 -0.027991 0.000000\n-3.141562 5.441344 0.000000\n0.000000 0.000000 10.306612\nLi Mg Si\n1 14 1\ndirect\n0.166097 0.333048 0.125000 Li\n0.169253 0.334626 0.625000 Mg\n0.167377 0.833688 0.625000 Mg\n0.670735 0.332854 0.125000 Mg\n0.665829 0.334610 0.625000 Mg\n0.670735 0.837880 0.125000 Mg\n0.665829 0.831218 0.625000 Mg\n0.328367 0.161866 0.366813 Mg\n0.328367 0.161866 0.883187 Mg\n0.328367 0.666502 0.366813 Mg\n0.328367 0.666502 0.883187 Mg\n0.833858 0.166930 0.376933 Mg\n0.833858 0.166930 0.873067 Mg\n0.837257 0.668629 0.368884 Mg\n0.837257 0.668629 0.881116 Mg\n0.168444 0.834222 0.125000 Si\n",
"nsites": 16,
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{
"id": "mp-998974",
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"volume": 49.771925411057374,
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"formula_full": "Ti1 Fe1 Co1 As1",
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{
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"structure_string": "Rb2 Hg1 Sb1 Br6\n1.0\n0.000000 5.789813 5.789813\n5.789813 0.000000 5.789813\n5.789813 5.789813 0.000000\nRb Hg Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.757529 0.242471 0.242471 Br\n0.242471 0.242471 0.757529 Br\n0.242471 0.757529 0.757529 Br\n0.242471 0.757529 0.242471 Br\n0.757529 0.242471 0.757529 Br\n0.757529 0.757529 0.242471 Br\n",
"nsites": 10,
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"density": 4.161105171732005,
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"volume": 388.1714651746099,
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"formula_full": "Rb2 Hg1 Sb1 Br6",
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]
}