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{
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"results": [
{
"id": "mp-1220292",
"created_at": "2022-09-04T14:42:58.305529Z",
"structure_string": "Nd2 Mn2 Cu1 Si3\n1.0\n2.063318 -9.027118 0.000000\n2.063318 9.027118 0.000000\n0.000000 0.000000 3.973243\nNd Mn Cu Si\n2 2 1 3\ndirect\n0.900848 0.099152 0.000000 Nd\n0.100631 0.899369 0.500000 Nd\n0.251891 0.748109 0.000000 Mn\n0.751785 0.248215 0.500000 Mn\n0.667022 0.332978 0.000000 Cu\n0.536376 0.463624 0.000000 Si\n0.464200 0.535800 0.500000 Si\n0.327248 0.672752 0.500000 Si\n",
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"density": 6.127462158450135,
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{
"id": "mp-1041504",
"created_at": "2022-09-04T14:42:58.306118Z",
"structure_string": "Zn8 Cu8 Si16 O48\n1.0\n5.275594 0.000000 0.000000\n0.000000 9.143211 0.000000\n0.000000 0.000000 18.480209\nZn Cu Si O\n8 8 16 48\ndirect\n0.616485 0.150582 0.376344 Zn\n0.383515 0.849418 0.623656 Zn\n0.616485 0.650582 0.123656 Zn\n0.116485 0.849418 0.123656 Zn\n0.883515 0.150582 0.876344 Zn\n0.383515 0.349418 0.876344 Zn\n0.116485 0.349418 0.376344 Zn\n0.883515 0.650582 0.623656 Zn\n0.380006 0.991087 0.875855 Cu\n0.619994 0.008913 0.124145 Cu\n0.880006 0.008913 0.624145 Cu\n0.119994 0.991087 0.375855 Cu\n0.380006 0.491087 0.624145 Cu\n0.619994 0.508913 0.375855 Cu\n0.880006 0.508913 0.875855 Cu\n0.119994 0.491087 0.124145 Cu\n0.573167 0.661585 0.773518 Si\n0.721922 0.835603 0.473758 Si\n0.778078 0.835603 0.973758 Si\n0.926833 0.161585 0.226482 Si\n0.073167 0.338415 0.726482 Si\n0.426833 0.838415 0.273518 Si\n0.221922 0.664397 0.473758 Si\n0.721922 0.335603 0.026242 Si\n0.778078 0.335603 0.526242 Si\n0.926833 0.661585 0.273518 Si\n0.426833 0.338415 0.226482 Si\n0.573167 0.161585 0.726482 Si\n0.278078 0.164397 0.526242 Si\n0.073167 0.838415 0.773518 Si\n0.278078 0.664397 0.973758 Si\n0.221922 0.164397 0.026242 Si\n0.914485 0.502239 0.313349 O\n0.312128 0.016490 0.068228 O\n0.085515 0.497761 0.686651 O\n0.713883 0.342412 0.937205 O\n0.213883 0.157588 0.937205 O\n0.927998 0.206942 0.050681 O\n0.936551 0.661703 0.185467 O\n0.063449 0.838297 0.685467 O\n0.713883 0.842412 0.562795 O\n0.936551 0.161703 0.314533 O\n0.414485 0.497761 0.186651 O\n0.786117 0.342412 0.437205 O\n0.687872 0.983510 0.931772 O\n0.436551 0.838297 0.185467 O\n0.585515 0.002239 0.686651 O\n0.312128 0.516490 0.431772 O\n0.414485 0.997761 0.313349 O\n0.161901 0.762705 0.303834 O\n0.338099 0.762705 0.803834 O\n0.572002 0.706942 0.949319 O\n0.786117 0.842412 0.062795 O\n0.563449 0.661703 0.685467 O\n0.812128 0.483510 0.068228 O\n0.161901 0.262705 0.196166 O\n0.286117 0.157588 0.437205 O\n0.563449 0.161703 0.814533 O\n0.687872 0.483510 0.568228 O\n0.213883 0.657588 0.562795 O\n0.187872 0.516490 0.931772 O\n0.661901 0.737295 0.303834 O\n0.085515 0.997761 0.813349 O\n0.838099 0.737295 0.803834 O\n0.838099 0.237295 0.696166 O\n0.812128 0.983510 0.431772 O\n0.286117 0.657588 0.062795 O\n0.187872 0.016490 0.568228 O\n0.338099 0.262705 0.696166 O\n0.072002 0.793058 0.949319 O\n0.427998 0.793058 0.449319 O\n0.661901 0.237295 0.196166 O\n0.427998 0.293058 0.050681 O\n0.572002 0.206942 0.550681 O\n0.072002 0.293058 0.550681 O\n0.436551 0.338297 0.314533 O\n0.585515 0.502239 0.813349 O\n0.927998 0.706942 0.449319 O\n0.063449 0.338297 0.814533 O\n0.914485 0.002239 0.186651 O\n",
"nsites": 80,
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"elements": [
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"Cu",
"Si",
"O"
],
"chemical_system": "Cu-O-Si-Zn",
"density": 4.189455192895771,
"density_atomic": 0.08974556594583022,
"volume": 891.4089421229727,
"volume_molar": 6.710237655234044,
"formula_full": "Zn8 Cu8 Si16 O48",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -560.97299305,
"energy_per_atom": -7.012162413125,
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"updated_at": "2021-11-28T01:36:01.133000Z",
"spacegroup": 61
},
{
"id": "mp-25272",
"created_at": "2022-09-04T14:42:58.320320Z",
"structure_string": "Tl6 Mo4 O16\n1.0\n3.072802 -5.322249 0.000000\n3.072802 5.322249 0.000000\n0.000000 0.000000 16.167805\nTl Mo O\n6 4 16\ndirect\n0.333333 0.666667 0.044974 Tl\n0.000000 0.000000 0.017832 Tl\n0.000000 0.000000 0.254941 Tl\n0.000000 0.000000 0.517832 Tl\n0.000000 0.000000 0.754941 Tl\n0.666667 0.333333 0.544974 Tl\n0.333333 0.666667 0.412866 Mo\n0.666667 0.333333 0.912866 Mo\n0.666667 0.333333 0.165536 Mo\n0.333333 0.666667 0.665536 Mo\n0.506275 0.493725 0.950472 O\n0.829969 0.170031 0.130678 O\n0.987449 0.493725 0.950472 O\n0.829969 0.659939 0.130678 O\n0.170031 0.829969 0.630678 O\n0.012551 0.506275 0.450472 O\n0.333333 0.666667 0.304223 O\n0.333333 0.666667 0.772976 O\n0.170031 0.340061 0.630678 O\n0.493725 0.987449 0.450472 O\n0.493725 0.506275 0.450472 O\n0.659939 0.829969 0.630678 O\n0.340061 0.170031 0.130678 O\n0.666667 0.333333 0.272976 O\n0.506275 0.012551 0.950472 O\n0.666667 0.333333 0.804223 O\n",
"nsites": 26,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Tl",
"density": 5.859514000293486,
"density_atomic": 0.049165733632780255,
"volume": 528.8235947864516,
"volume_molar": 12.248654326973899,
"formula_full": "Tl6 Mo4 O16",
"formula_reduced": "Tl3(MoO4)2",
"formula_anonymous": "A2B3C8",
"energy": -177.31678434,
"energy_per_atom": -6.819876320769231,
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"updated_at": "2021-11-28T01:36:01.267000Z",
"spacegroup": 186
},
{
"id": "mp-638553",
"created_at": "2022-09-04T14:42:58.326260Z",
"structure_string": "Ba6 In3 Ir3 O18\n1.0\n2.968154 -5.140993 0.000000\n2.968154 5.140993 0.000000\n0.000000 0.000000 14.833077\nBa In Ir O\n6 3 3 18\ndirect\n0.333333 0.666667 0.410186 Ba\n0.666667 0.333333 0.903637 Ba\n0.000000 0.000000 0.248481 Ba\n0.000000 0.000000 0.751519 Ba\n0.666667 0.333333 0.589814 Ba\n0.333333 0.666667 0.096363 Ba\n0.666667 0.333333 0.346529 In\n0.333333 0.666667 0.653471 In\n0.000000 0.000000 0.000000 In\n0.000000 0.000000 0.500000 Ir\n0.666667 0.333333 0.156775 Ir\n0.333333 0.666667 0.843225 Ir\n0.829515 0.659030 0.085411 O\n0.842357 0.684714 0.422437 O\n0.512790 0.025579 0.242200 O\n0.974421 0.487210 0.242200 O\n0.684714 0.842357 0.577563 O\n0.315286 0.157643 0.422437 O\n0.157643 0.842357 0.577563 O\n0.157643 0.315286 0.577563 O\n0.340970 0.170485 0.085411 O\n0.842357 0.157643 0.422437 O\n0.829515 0.170485 0.085411 O\n0.170485 0.340970 0.914589 O\n0.170485 0.829515 0.914589 O\n0.512790 0.487210 0.242200 O\n0.659030 0.829515 0.914589 O\n0.025579 0.512790 0.757800 O\n0.487210 0.974421 0.757800 O\n0.487210 0.512790 0.757800 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 7.457680817083031,
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"volume": 452.68352554860434,
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"formula_full": "Ba6 In3 Ir3 O18",
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"energy": -201.0061172,
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"spacegroup": 164
},
{
"id": "mp-643203",
"created_at": "2022-09-04T14:42:58.309056Z",
"structure_string": "Cu12 Pb2 Se4 Cl10 O16\n1.0\n3.134573 9.349336 0.000000\n-3.134573 9.349336 0.000000\n0.000000 7.443790 13.585561\nCu Pb Se Cl O\n12 2 4 10 16\ndirect\n0.348140 0.348140 0.834100 Cu\n0.930757 0.930757 0.465444 Cu\n0.069243 0.069243 0.534556 Cu\n0.560368 0.560368 0.047324 Cu\n0.767883 0.260993 0.743220 Cu\n0.439632 0.439632 0.952676 Cu\n0.232117 0.739007 0.256780 Cu\n0.500000 0.500000 0.500000 Cu\n0.651860 0.651860 0.165900 Cu\n0.260993 0.767883 0.743220 Cu\n0.000000 0.000000 0.000000 Cu\n0.739007 0.232117 0.256780 Cu\n0.793866 0.793866 0.360632 Pb\n0.206134 0.206134 0.639368 Pb\n0.126607 0.126607 0.291032 Se\n0.873393 0.873393 0.708968 Se\n0.642313 0.642313 0.800316 Se\n0.357687 0.357687 0.199684 Se\n0.304789 0.304789 0.005239 Cl\n0.586275 0.586275 0.550858 Cl\n0.936899 0.936899 0.919773 Cl\n0.063101 0.063101 0.080227 Cl\n0.789993 0.789993 0.559418 Cl\n0.210007 0.210007 0.440582 Cl\n0.237973 0.237973 0.812494 Cl\n0.762027 0.762027 0.187506 Cl\n0.695211 0.695211 0.994761 Cl\n0.413725 0.413725 0.449142 Cl\n0.402608 0.831816 0.749501 O\n0.688824 0.125128 0.747554 O\n0.947656 0.947656 0.582722 O\n0.125128 0.688824 0.747554 O\n0.311176 0.874872 0.252446 O\n0.831816 0.402608 0.749501 O\n0.874872 0.311176 0.252446 O\n0.597392 0.168184 0.250499 O\n0.168184 0.597392 0.250499 O\n0.558393 0.558393 0.920163 O\n0.932897 0.932897 0.339527 O\n0.052344 0.052344 0.417278 O\n0.441607 0.441607 0.079837 O\n0.540023 0.540023 0.180816 O\n0.459977 0.459977 0.819184 O\n0.067103 0.067103 0.660473 O\n",
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"formula_full": "Cu12 Pb2 Se4 Cl10 O16",
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{
"id": "mp-1111285",
"created_at": "2022-09-04T14:42:58.314313Z",
"structure_string": "K2 Rb1 Ga1 I6\n1.0\n0.000000 6.263687 6.263687\n6.263687 0.000000 6.263687\n6.263687 6.263687 0.000000\nK Rb Ga I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.775814 0.224186 0.224186 I\n0.224186 0.224186 0.775814 I\n0.224186 0.775814 0.775814 I\n0.224186 0.775814 0.224186 I\n0.775814 0.224186 0.775814 I\n0.775814 0.775814 0.224186 I\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.361018812634842,
"density_atomic": 0.020346038473082723,
"volume": 491.49617077691755,
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"formula_full": "K2 Rb1 Ga1 I6",
"formula_reduced": "K2RbGaI6",
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"energy": -26.97929875,
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{
"id": "mp-1207082",
"created_at": "2022-09-04T14:42:58.319571Z",
"structure_string": "Li1 Mg1 Sb1\n1.0\n0.000000 3.335045 3.335045\n3.335045 0.000000 3.335045\n3.335045 3.335045 0.000000\nLi Mg Sb\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Sb\n",
"nsites": 3,
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"elements": [
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],
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"volume": 74.18824379127044,
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"formula_full": "Li1 Mg1 Sb1",
"formula_reduced": "LiMgSb",
"formula_anonymous": "ABC",
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"spacegroup": 216
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{
"id": "mp-1027888",
"created_at": "2022-09-04T14:42:58.324582Z",
"structure_string": "Mg14 Zn1 Cd1\n1.0\n6.289285 -0.000000 0.000000\n-3.144642 5.446680 -0.000000\n0.000000 0.000000 10.369412\nMg Zn Cd\n14 1 1\ndirect\n0.165166 0.832582 0.125000 Mg\n0.165567 0.832783 0.625000 Mg\n0.667418 0.334834 0.125000 Mg\n0.667217 0.334433 0.625000 Mg\n0.667418 0.832582 0.125000 Mg\n0.667217 0.832783 0.625000 Mg\n0.332115 0.167885 0.373563 Mg\n0.332115 0.167885 0.876437 Mg\n0.332115 0.664232 0.373563 Mg\n0.332115 0.664232 0.876437 Mg\n0.835768 0.167885 0.373563 Mg\n0.835768 0.167885 0.876437 Mg\n0.833333 0.666667 0.374684 Mg\n0.833333 0.666667 0.875316 Mg\n0.166667 0.333333 0.125000 Zn\n0.166667 0.333333 0.625000 Cd\n",
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"volume": 355.21170331778563,
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"formula_full": "Mg14 Zn1 Cd1",
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{
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{
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{
"id": "mp-1205872",
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"structure_string": "Pr2 Ge6 Pd1\n1.0\n0.000000 4.132583 0.000000\n4.199271 0.000000 0.000000\n0.000000 -2.066291 -11.291568\nPr Ge Pd\n2 6 1\ndirect\n0.779351 0.500000 0.558702 Pr\n0.115353 0.500000 0.230707 Pr\n0.495504 0.500000 0.991008 Ge\n0.385011 0.500000 0.770022 Ge\n0.993758 0.000000 0.987517 Ge\n0.882947 0.000000 0.765894 Ge\n0.665856 0.000000 0.331713 Ge\n0.232558 0.000000 0.465117 Ge\n0.556661 0.000000 0.113321 Pd\n",
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"formula_full": "Pr2 Ge6 Pd1",
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{
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"structure_string": "Sr1 H16 O10\n1.0\n6.297984 0.000000 0.000000\n0.087721 6.358955 0.000000\n0.100692 0.019592 7.012782\nSr H O\n1 16 10\ndirect\n0.989836 0.001770 0.011206 Sr\n0.667998 0.335333 0.200854 H\n0.722729 0.146822 0.345126 H\n0.336856 0.678010 0.190180 H\n0.289012 0.901197 0.291668 H\n0.102340 0.288996 0.292995 H\n0.326003 0.331812 0.185289 H\n0.679152 0.660504 0.196164 H\n0.899231 0.704553 0.300010 H\n0.280850 0.903034 0.712763 H\n0.332343 0.679201 0.812118 H\n0.662455 0.320548 0.808946 H\n0.712274 0.092189 0.713117 H\n0.677691 0.665584 0.811119 H\n0.901603 0.725234 0.709808 H\n0.319966 0.331544 0.812425 H\n0.099731 0.279851 0.707583 H\n0.499403 0.495755 0.107311 O\n0.501119 0.496753 0.893428 O\n0.787970 0.244511 0.255953 O\n0.220877 0.777162 0.239437 O\n0.227422 0.218052 0.236403 O\n0.774371 0.773882 0.245580 O\n0.215122 0.776927 0.765997 O\n0.778592 0.221754 0.756754 O\n0.770234 0.785480 0.764415 O\n0.224820 0.215317 0.766416 O\n",
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}