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{
"id": "mp-624762",
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"structure_string": "Fe16 Te8 C44 O44\n1.0\n6.905703 0.000000 0.000000\n0.000000 15.900820 0.000000\n0.000000 0.000000 17.496530\nFe Te C O\n16 8 44 44\ndirect\n0.181517 0.325049 0.154577 Fe\n0.325662 0.334127 0.808674 Fe\n0.174338 0.165873 0.808674 Fe\n0.318483 0.325049 0.654577 Fe\n0.181517 0.174951 0.654577 Fe\n0.825662 0.834127 0.191326 Fe\n0.818483 0.674951 0.845423 Fe\n0.174338 0.334127 0.308674 Fe\n0.818483 0.825049 0.345423 Fe\n0.318483 0.174951 0.154577 Fe\n0.674338 0.665873 0.191326 Fe\n0.825662 0.665873 0.691326 Fe\n0.325662 0.165873 0.308674 Fe\n0.681517 0.825049 0.845423 Fe\n0.681517 0.674951 0.345423 Fe\n0.674338 0.834127 0.691326 Fe\n0.489041 0.209201 0.738976 Te\n0.510959 0.709201 0.761024 Te\n0.489041 0.290799 0.238976 Te\n0.010959 0.209201 0.238976 Te\n0.510959 0.790799 0.261024 Te\n0.010959 0.290799 0.738976 Te\n0.989041 0.709201 0.261024 Te\n0.989041 0.790799 0.761024 Te\n0.700652 0.587504 0.890158 C\n0.455099 0.645229 0.387635 C\n0.479539 0.830550 0.623879 C\n0.200652 0.412496 0.609842 C\n0.979539 0.330550 0.376121 C\n0.598675 0.573975 0.240613 C\n0.044901 0.645229 0.887635 C\n0.955099 0.145229 0.612365 C\n0.825580 0.614775 0.122340 C\n0.020461 0.830550 0.123879 C\n0.799348 0.912496 0.890158 C\n0.901325 0.573975 0.740613 C\n0.401325 0.426025 0.759387 C\n0.544901 0.145229 0.112365 C\n0.598675 0.926025 0.740613 C\n0.098675 0.073975 0.759387 C\n0.325580 0.114775 0.877660 C\n0.020461 0.669450 0.623879 C\n0.299348 0.412496 0.109842 C\n0.750000 0.750000 0.427490 C\n0.674420 0.614775 0.622340 C\n0.174420 0.114775 0.377660 C\n0.174420 0.385225 0.877660 C\n0.250000 0.250000 0.572510 C\n0.544901 0.354771 0.612365 C\n0.325580 0.385225 0.377660 C\n0.520461 0.169450 0.376121 C\n0.455099 0.854771 0.887635 C\n0.044901 0.854771 0.387635 C\n0.979539 0.169450 0.876121 C\n0.200652 0.087504 0.109842 C\n0.401325 0.073975 0.259387 C\n0.901325 0.926025 0.240613 C\n0.479539 0.669450 0.123879 C\n0.825580 0.885225 0.622340 C\n0.700652 0.912496 0.390158 C\n0.674420 0.885225 0.122340 C\n0.299348 0.087504 0.609842 C\n0.799348 0.587504 0.390158 C\n0.250000 0.250000 0.072510 C\n0.750000 0.750000 0.927490 C\n0.520461 0.330550 0.876121 C\n0.098675 0.426025 0.259387 C\n0.955099 0.354771 0.112365 C\n0.309252 0.626730 0.415889 O\n0.190748 0.873270 0.415889 O\n0.645704 0.168798 0.420278 O\n0.750000 0.750000 0.495407 O\n0.854296 0.168798 0.920278 O\n0.250000 0.250000 0.004593 O\n0.874014 0.968340 0.920842 O\n0.543541 0.994179 0.754098 O\n0.919306 0.580212 0.077152 O\n0.956459 0.994179 0.254098 O\n0.374014 0.468340 0.079158 O\n0.854296 0.331202 0.420278 O\n0.919306 0.919788 0.577152 O\n0.456459 0.005821 0.245902 O\n0.874014 0.531660 0.420842 O\n0.374014 0.031660 0.579158 O\n0.419306 0.419788 0.422848 O\n0.080694 0.419788 0.922848 O\n0.250000 0.250000 0.504593 O\n0.690748 0.373270 0.584111 O\n0.354296 0.831202 0.579722 O\n0.354296 0.668798 0.079722 O\n0.043541 0.494179 0.245902 O\n0.956459 0.505821 0.754098 O\n0.625986 0.531660 0.920842 O\n0.580694 0.580212 0.577152 O\n0.419306 0.080212 0.922848 O\n0.809252 0.126730 0.584111 O\n0.543541 0.505821 0.254098 O\n0.809252 0.373270 0.084111 O\n0.145704 0.831202 0.079722 O\n0.043541 0.005821 0.745902 O\n0.580694 0.919788 0.077152 O\n0.456459 0.494179 0.745902 O\n0.645704 0.331202 0.920278 O\n0.125986 0.031660 0.079158 O\n0.625986 0.968340 0.420842 O\n0.080694 0.080212 0.422848 O\n0.690748 0.126730 0.084111 O\n0.190748 0.626730 0.915889 O\n0.125986 0.468340 0.579158 O\n0.145704 0.668798 0.579722 O\n0.309252 0.873270 0.915889 O\n0.750000 0.750000 0.995407 O\n",
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"elements": [
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"density": 2.7197812931372107,
"density_atomic": 0.05829598963325307,
"volume": 1921.2299285869437,
"volume_molar": 10.330283091317254,
"formula_full": "Fe16 Te8 C44 O44",
"formula_reduced": "Fe4Te2(CO)11",
"formula_anonymous": "A2B4C11D11",
"energy": -832.15042305,
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"updated_at": "2021-11-28T01:36:20.274000Z",
"spacegroup": 56
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{
"id": "mp-640917",
"created_at": "2022-09-04T14:44:04.146832Z",
"structure_string": "Si3 O6\n1.0\n2.370071 -4.105083 0.000000\n2.370071 4.105083 0.000000\n0.000000 0.000000 6.759488\nSi O\n3 6\ndirect\n0.918393 0.000000 0.666667 Si\n0.081607 0.081607 0.000000 Si\n0.000000 0.918393 0.333333 Si\n0.109975 0.441576 0.922833 O\n0.558424 0.668399 0.589500 O\n0.441576 0.109975 0.077167 O\n0.331601 0.890025 0.256167 O\n0.890025 0.331601 0.743833 O\n0.668399 0.558424 0.410500 O\n",
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"elements": [
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"formula_full": "Si3 O6",
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},
{
"id": "mp-1030677",
"created_at": "2022-09-04T14:44:04.158364Z",
"structure_string": "Na1 Mg6 Sb1 O8\n1.0\n8.901162 -0.000000 0.000000\n0.000000 4.439018 0.000000\n0.000000 0.000000 4.439018\nNa Mg Sb O\n1 6 1 8\ndirect\n-0.000000 -0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.228212 -0.000000 0.500000 Mg\n0.771788 0.000000 0.500000 Mg\n0.228212 0.500000 -0.000000 Mg\n0.771788 0.500000 0.000000 Mg\n0.500000 -0.000000 -0.000000 Sb\n0.250801 -0.000000 0.000000 O\n0.749199 0.000000 -0.000000 O\n0.253230 0.500000 0.500000 O\n0.746770 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"Sb",
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],
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"density": 3.962797078491866,
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"volume": 175.39633622997823,
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"formula_full": "Na1 Mg6 Sb1 O8",
"formula_reduced": "NaMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -95.29673232,
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},
{
"id": "mp-1104018",
"created_at": "2022-09-04T14:44:04.159435Z",
"structure_string": "Nd5 Mn2 B6\n1.0\n-2.748171 -4.759971 0.000000\n2.748171 -4.759971 0.000000\n0.000000 -3.173315 8.104640\nNd Mn B\n5 2 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250956 0.250956 0.247131 Nd\n0.749044 0.749044 0.752869 Nd\n0.417147 0.417147 0.748559 Nd\n0.582853 0.582853 0.251441 Nd\n0.118951 0.118951 0.643147 Mn\n0.881049 0.881049 0.356853 Mn\n0.164121 0.835879 0.500000 B\n0.835879 0.500000 0.500000 B\n0.500000 0.164121 0.500000 B\n0.164121 0.500000 0.500000 B\n0.500000 0.835879 0.500000 B\n0.835879 0.164121 0.500000 B\n",
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"density": 7.016525385050063,
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"volume": 212.03706472962523,
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"formula_full": "Nd5 Mn2 B6",
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{
"id": "mp-866208",
"created_at": "2022-09-04T14:44:04.139554Z",
"structure_string": "Yb16 Mg4 Pd4\n1.0\n0.000000 7.160131 7.160131\n7.160131 0.000000 7.160131\n7.160131 7.160131 0.000000\nYb Mg Pd\n16 4 4\ndirect\n0.694335 0.694335 0.305665 Yb\n0.305665 0.694335 0.305665 Yb\n0.694335 0.305665 0.305665 Yb\n0.305665 0.305665 0.694335 Yb\n0.694335 0.305665 0.694335 Yb\n0.305665 0.694335 0.694335 Yb\n0.058350 0.058350 0.441650 Yb\n0.441650 0.058350 0.441650 Yb\n0.058350 0.441650 0.441650 Yb\n0.441650 0.441650 0.058350 Yb\n0.058350 0.441650 0.058350 Yb\n0.441650 0.058350 0.058350 Yb\n0.906453 0.906453 0.280642 Yb\n0.906453 0.280642 0.906453 Yb\n0.280642 0.906453 0.906453 Yb\n0.906453 0.906453 0.906453 Yb\n0.671790 0.671790 0.984630 Mg\n0.671790 0.984630 0.671790 Mg\n0.984630 0.671790 0.671790 Mg\n0.671790 0.671790 0.671790 Mg\n0.110206 0.110206 0.669382 Pd\n0.110206 0.669382 0.110206 Pd\n0.669382 0.110206 0.110206 Pd\n0.110206 0.110206 0.110206 Pd\n",
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{
"id": "mp-1096793",
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"structure_string": "Al4 Zn4 S10\n1.0\n1.840393 -3.187654 0.000000\n1.840393 3.187654 0.000000\n0.000000 0.000000 30.310183\nAl Zn S\n4 4 10\ndirect\n0.333333 0.666667 0.913665 Al\n0.666667 0.333333 0.086335 Al\n0.666667 0.333333 0.413665 Al\n0.333333 0.666667 0.586335 Al\n0.000000 0.000000 0.799550 Zn\n0.000000 0.000000 0.200450 Zn\n0.000000 0.000000 0.299550 Zn\n0.000000 0.000000 0.700450 Zn\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n0.333333 0.666667 0.841865 S\n0.666667 0.333333 0.158135 S\n0.666667 0.333333 0.341865 S\n0.333333 0.666667 0.658135 S\n0.666667 0.333333 0.946098 S\n0.333333 0.666667 0.053902 S\n0.333333 0.666667 0.446098 S\n0.666667 0.333333 0.553902 S\n",
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"formula_full": "Al4 Zn4 S10",
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{
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"structure_string": "V3 Br1\n1.0\n-1.775246 1.775246 4.550801\n1.775246 -1.775246 4.550801\n1.775246 1.775246 -4.550801\nV Br\n3 1\ndirect\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:44:04.181648Z",
"structure_string": "Si6 O12\n1.0\n4.222293 -4.160007 0.000000\n4.222293 4.160007 0.000000\n0.123654 0.000000 5.926055\nSi O\n6 12\ndirect\n0.874904 0.250000 0.625096 Si\n0.374904 0.125096 0.750000 Si\n0.750000 0.374904 0.125096 Si\n0.125096 0.750000 0.374904 Si\n0.250000 0.625096 0.874904 Si\n0.625096 0.874904 0.250000 Si\n0.630541 0.123849 0.125753 O\n0.625753 0.623849 0.130541 O\n0.869459 0.374247 0.376151 O\n0.130541 0.625753 0.623849 O\n0.123849 0.125753 0.630541 O\n0.376151 0.869459 0.374247 O\n0.369459 0.876151 0.874247 O\n0.623849 0.130541 0.625753 O\n0.874247 0.369459 0.876151 O\n0.374247 0.376151 0.869459 O\n0.125753 0.630541 0.123849 O\n0.876151 0.874247 0.369459 O\n",
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{
"id": "mp-1379819",
"created_at": "2022-09-04T14:44:04.200996Z",
"structure_string": "Y4 Fe4 O14\n1.0\n6.212260 0.000410 3.587563\n2.071193 5.856824 3.587472\n0.000755 0.000422 7.173819\nY Fe O\n4 4 14\ndirect\n0.500000 0.000001 0.500004 Y\n0.999999 0.499999 0.499997 Y\n0.499999 0.500004 0.000000 Y\n0.500003 0.500000 0.499998 Y\n0.000000 0.500000 0.000002 Fe\n0.499998 0.000002 0.999999 Fe\n0.000002 0.999997 0.500000 Fe\n0.999996 0.000003 0.000002 Fe\n0.624974 0.625002 0.624959 O\n0.375024 0.374999 0.375042 O\n0.333232 0.916779 0.916753 O\n0.083236 0.666730 0.666750 O\n0.916761 0.333257 0.916738 O\n0.916769 0.916776 0.333213 O\n0.333266 0.333259 0.916748 O\n0.333277 0.916780 0.333252 O\n0.916763 0.333263 0.333255 O\n0.666733 0.666742 0.083252 O\n0.083236 0.083223 0.666786 O\n0.666764 0.083219 0.083249 O\n0.666729 0.083224 0.666744 O\n0.083241 0.666745 0.083258 O\n",
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