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{
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{
"id": "mp-1080252",
"created_at": "2022-09-04T14:44:10.481660Z",
"structure_string": "Ce2 Se4\n1.0\n0.000000 4.278086 4.278086\n4.278086 0.000000 4.278086\n4.278086 4.278086 0.000000\nCe Se\n2 4\ndirect\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ce\n0.625000 0.625000 0.125000 Se\n0.625000 0.125000 0.625000 Se\n0.125000 0.625000 0.625000 Se\n0.625000 0.625000 0.625000 Se\n",
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{
"id": "mp-670677",
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"structure_string": "Ce10 In8 Pt4\n1.0\n3.824302 0.000000 0.000000\n0.000000 8.152990 0.000000\n0.000000 0.000000 18.415427\nCe In Pt\n10 8 4\ndirect\n0.500000 0.626004 0.420710 Ce\n0.500000 0.257843 0.777529 Ce\n0.500000 0.742157 0.222471 Ce\n0.500000 0.373996 0.579290 Ce\n0.500000 0.126004 0.079290 Ce\n0.500000 0.500000 0.000000 Ce\n0.500000 0.873996 0.920710 Ce\n0.500000 0.242157 0.277529 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.757843 0.722471 Ce\n0.000000 0.068046 0.647936 In\n0.000000 0.931954 0.352064 In\n0.000000 0.789793 0.069896 In\n0.000000 0.210207 0.930104 In\n0.000000 0.710207 0.569896 In\n0.000000 0.568046 0.852064 In\n0.000000 0.431954 0.147936 In\n0.000000 0.289793 0.430104 In\n0.000000 0.478286 0.695223 Pt\n0.000000 0.021714 0.195223 Pt\n0.000000 0.978286 0.804777 Pt\n0.000000 0.521714 0.304777 Pt\n",
"nsites": 22,
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"elements": [
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"density": 8.965314137092891,
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},
{
"id": "mp-38347",
"created_at": "2022-09-04T14:44:08.204705Z",
"structure_string": "Ca2 Pr16 Se24\n1.0\n6.375511 6.371111 0.000000\n-6.375511 6.371111 0.000000\n0.000000 6.362052 13.493321\nCa Pr Se\n2 16 24\ndirect\n0.583181 0.208395 0.833273 Ca\n0.208395 0.583181 0.333273 Ca\n0.623130 0.751991 0.000102 Pr\n0.876661 0.250675 0.999015 Pr\n0.292489 0.540302 0.916990 Pr\n0.875187 0.622351 0.750119 Pr\n0.288898 0.416431 0.666787 Pr\n0.541303 0.918279 0.667433 Pr\n0.083251 0.961050 0.833294 Pr\n0.957539 0.208548 0.583417 Pr\n0.250675 0.876661 0.499015 Pr\n0.961050 0.083251 0.333294 Pr\n0.540302 0.292489 0.416990 Pr\n0.751991 0.623130 0.500102 Pr\n0.622351 0.875187 0.250119 Pr\n0.918279 0.541303 0.167433 Pr\n0.208548 0.957539 0.083417 Pr\n0.416431 0.288898 0.166787 Pr\n0.382215 0.880221 0.883081 Se\n0.599603 0.452966 0.951085 Se\n0.567078 0.570732 0.715229 Se\n0.950665 0.599716 0.950296 Se\n0.215784 0.716502 0.716672 Se\n0.236278 0.231544 0.882955 Se\n0.785293 0.929887 0.783124 Se\n0.930475 0.281110 0.784014 Se\n0.052371 0.550026 0.549267 Se\n0.267078 0.116239 0.616107 Se\n0.616503 0.267195 0.618162 Se\n0.231544 0.236278 0.382955 Se\n0.880221 0.382215 0.383081 Se\n0.900340 0.900516 0.549577 Se\n0.452966 0.599603 0.451085 Se\n0.599716 0.950665 0.450296 Se\n0.716502 0.215784 0.216672 Se\n0.929887 0.785293 0.283124 Se\n0.900516 0.900340 0.049577 Se\n0.281110 0.930475 0.284014 Se\n0.550026 0.052371 0.049267 Se\n0.570732 0.567078 0.215229 Se\n0.116239 0.267078 0.116107 Se\n0.267195 0.616503 0.118162 Se\n",
"nsites": 42,
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"elements": [
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],
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"volume": 1096.1727933124537,
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"formula_full": "Ca2 Pr16 Se24",
"formula_reduced": "Ca(Pr2Se3)4",
"formula_anonymous": "AB8C12",
"energy": -254.58408523,
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},
{
"id": "mp-29959",
"created_at": "2022-09-04T14:42:05.041804Z",
"structure_string": "Tl2 B2 Se6\n1.0\n6.228247 3.749935 0.000000\n-6.228247 3.749935 0.000000\n0.000000 2.776658 5.587467\nTl B Se\n2 2 6\ndirect\n0.891025 0.551349 0.518650 Tl\n0.551349 0.891025 0.018650 Tl\n0.271509 0.226500 0.424370 B\n0.226500 0.271509 0.924370 B\n0.973346 0.300355 0.110740 Se\n0.300355 0.973346 0.610740 Se\n0.057533 0.928367 0.979916 Se\n0.928367 0.057533 0.479916 Se\n0.370145 0.471791 0.564924 Se\n0.471791 0.370145 0.064924 Se\n",
"nsites": 10,
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"elements": [
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"B",
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"chemical_system": "B-Se-Tl",
"density": 5.7524701982546,
"density_atomic": 0.03831470320649272,
"volume": 260.99641033642206,
"volume_molar": 15.717571209006527,
"formula_full": "Tl2 B2 Se6",
"formula_reduced": "TlBSe3",
"formula_anonymous": "ABC3",
"energy": -44.20649939,
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"updated_at": "2021-11-28T01:35:37.773000Z",
"spacegroup": 9
},
{
"id": "mp-1224189",
"created_at": "2022-09-04T14:44:06.597948Z",
"structure_string": "Ho14 Mg6 Rh4\n1.0\n4.800576 8.299973 0.000000\n-4.800576 8.299973 0.000000\n0.000000 5.561198 7.860890\nHo Mg Rh\n14 6 4\ndirect\n0.652477 0.652477 0.654215 Ho\n0.652778 0.039597 0.656259 Ho\n0.039597 0.652778 0.656259 Ho\n0.654191 0.654191 0.040955 Ho\n0.435578 0.435578 0.060894 Ho\n0.063008 0.436408 0.436440 Ho\n0.436408 0.063008 0.436440 Ho\n0.065425 0.065425 0.433666 Ho\n0.810578 0.810578 0.188205 Ho\n0.188216 0.811352 0.811028 Ho\n0.811352 0.188216 0.811028 Ho\n0.189564 0.189564 0.812567 Ho\n0.810502 0.189930 0.189420 Ho\n0.189930 0.810502 0.189420 Ho\n0.420404 0.420404 0.419274 Mg\n0.420401 0.742140 0.416284 Mg\n0.742140 0.420401 0.416284 Mg\n0.416718 0.416718 0.746108 Mg\n0.436489 0.063974 0.065253 Mg\n0.063974 0.436489 0.065253 Mg\n0.860032 0.860032 0.856263 Rh\n0.856670 0.423005 0.858407 Rh\n0.423005 0.856670 0.858407 Rh\n0.860564 0.860564 0.421670 Rh\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.598462704527795,
"density_atomic": 0.03831241230244318,
"volume": 626.428840098631,
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"formula_full": "Ho14 Mg6 Rh4",
"formula_reduced": "Ho7Mg3Rh2",
"formula_anonymous": "A2B3C7",
"energy": -112.50625947999998,
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{
"id": "mp-680159",
"created_at": "2022-09-04T14:40:12.457657Z",
"structure_string": "Cs2 Ta12 Pb2 Cl36\n1.0\n4.719964 -8.175217 0.000000\n4.719964 8.175217 0.000000\n0.000000 0.000000 17.587992\nCs Ta Pb Cl\n2 12 2 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.808436 0.834899 0.931881 Ta\n0.834899 0.026463 0.068119 Ta\n0.191564 0.026463 0.431881 Ta\n0.191564 0.165101 0.068119 Ta\n0.165101 0.973537 0.931881 Ta\n0.973537 0.165101 0.431881 Ta\n0.808436 0.973537 0.568119 Ta\n0.026463 0.834899 0.568119 Ta\n0.165101 0.191564 0.568119 Ta\n0.834899 0.808436 0.431881 Ta\n0.973537 0.808436 0.068119 Ta\n0.026463 0.191564 0.931881 Ta\n0.666667 0.333333 0.250000 Pb\n0.333333 0.666667 0.750000 Pb\n0.837909 0.583362 0.500128 Cl\n0.053968 0.623923 0.655083 Cl\n0.416638 0.162091 0.999872 Cl\n0.745452 0.162091 0.500128 Cl\n0.162091 0.745452 0.000128 Cl\n0.162091 0.416638 0.499872 Cl\n0.223868 0.030258 0.659495 Cl\n0.969742 0.193610 0.659495 Cl\n0.623923 0.053968 0.155083 Cl\n0.193610 0.969742 0.159495 Cl\n0.030258 0.223868 0.159495 Cl\n0.569956 0.623923 0.844917 Cl\n0.583362 0.837909 0.000128 Cl\n0.376077 0.430044 0.655083 Cl\n0.416638 0.254548 0.500128 Cl\n0.837909 0.254548 0.999872 Cl\n0.430044 0.053968 0.344917 Cl\n0.776132 0.969742 0.340505 Cl\n0.583362 0.745452 0.499872 Cl\n0.806390 0.030258 0.840505 Cl\n0.254548 0.837909 0.499872 Cl\n0.623923 0.569956 0.344917 Cl\n0.946032 0.569956 0.155083 Cl\n0.946032 0.376077 0.344917 Cl\n0.776132 0.806390 0.159495 Cl\n0.969742 0.776132 0.840505 Cl\n0.569956 0.946032 0.655083 Cl\n0.223868 0.193610 0.840505 Cl\n0.254548 0.416638 0.000128 Cl\n0.193610 0.223868 0.340505 Cl\n0.376077 0.946032 0.844917 Cl\n0.053968 0.430044 0.844917 Cl\n0.806390 0.776132 0.659495 Cl\n0.430044 0.376077 0.155083 Cl\n0.030258 0.806390 0.340505 Cl\n0.745452 0.583362 0.999872 Cl\n",
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"formula_full": "Cs2 Ta12 Pb2 Cl36",
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{
"id": "mp-1026382",
"created_at": "2022-09-04T14:45:59.024718Z",
"structure_string": "K1 La1 Mg14\n1.0\n6.780278 0.000000 0.000000\n-3.390139 5.871893 -0.000000\n0.000000 0.000000 10.490037\nK La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 K\n0.166667 0.333333 0.625000 La\n0.170498 0.835249 0.125000 Mg\n0.173325 0.836662 0.625000 Mg\n0.664751 0.329502 0.125000 Mg\n0.663338 0.326675 0.625000 Mg\n0.664751 0.835249 0.125000 Mg\n0.663338 0.836662 0.625000 Mg\n0.339851 0.160149 0.377165 Mg\n0.339851 0.160149 0.872835 Mg\n0.339851 0.679704 0.377165 Mg\n0.339851 0.679704 0.872835 Mg\n0.820296 0.160149 0.377165 Mg\n0.820296 0.160149 0.872835 Mg\n0.833333 0.666667 0.376540 Mg\n0.833333 0.666667 0.873460 Mg\n",
"nsites": 16,
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"elements": [
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"formula_full": "K1 La1 Mg14",
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{
"id": "mp-652494",
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"structure_string": "Cs8 Re12 S26\n1.0\n8.671217 5.063493 0.000000\n-8.671217 5.063493 0.000000\n0.000000 2.596131 13.673683\nCs Re S\n8 12 26\ndirect\n0.095384 0.343720 0.586715 Cs\n0.904616 0.656280 0.413285 Cs\n0.656280 0.904616 0.913285 Cs\n0.343720 0.095384 0.086715 Cs\n0.725747 0.683678 0.715440 Cs\n0.683678 0.725747 0.215440 Cs\n0.316322 0.274253 0.784560 Cs\n0.274253 0.316322 0.284560 Cs\n0.996339 0.310512 0.022903 Re\n0.689488 0.003661 0.477097 Re\n0.154512 0.564915 0.890665 Re\n0.415024 0.848373 0.421343 Re\n0.564915 0.154512 0.390665 Re\n0.435085 0.845488 0.609335 Re\n0.845488 0.435085 0.109335 Re\n0.151627 0.584976 0.078657 Re\n0.848373 0.415024 0.921343 Re\n0.310512 0.996339 0.522903 Re\n0.584976 0.151627 0.578657 Re\n0.003661 0.689488 0.977097 Re\n0.724670 0.357721 0.674347 S\n0.639263 0.360737 0.250000 S\n0.952107 0.020194 0.437723 S\n0.278768 0.464375 0.994893 S\n0.004724 0.692453 0.150749 S\n0.535625 0.721232 0.505107 S\n0.357721 0.724670 0.174347 S\n0.995276 0.307547 0.849251 S\n0.692453 0.004724 0.650749 S\n0.464375 0.278768 0.494893 S\n0.020194 0.952107 0.937723 S\n0.809683 0.282425 0.448927 S\n0.190317 0.717575 0.551073 S\n0.275330 0.642279 0.325653 S\n0.307547 0.995276 0.349251 S\n0.047893 0.979806 0.562277 S\n0.642279 0.275330 0.825653 S\n0.991713 0.345460 0.193053 S\n0.345460 0.991713 0.693053 S\n0.721232 0.535625 0.005107 S\n0.360737 0.639263 0.750000 S\n0.008287 0.654540 0.806947 S\n0.654540 0.008287 0.306947 S\n0.717575 0.190317 0.051073 S\n0.979806 0.047893 0.062277 S\n0.282425 0.809683 0.948927 S\n",
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{
"id": "mp-1026765",
"created_at": "2022-09-04T14:43:57.348345Z",
"structure_string": "Rb1 La1 Mg14\n1.0\n6.724665 0.034642 0.000000\n-3.332332 5.771767 0.000000\n0.000000 0.000000 10.728659\nRb La Mg\n1 1 14\ndirect\n0.168851 0.834425 0.125000 Rb\n0.173339 0.336669 0.125000 La\n0.162319 0.331159 0.625000 Mg\n0.164517 0.832258 0.625000 Mg\n0.665242 0.329568 0.125000 Mg\n0.668321 0.333617 0.625000 Mg\n0.665242 0.835673 0.125000 Mg\n0.668321 0.834704 0.625000 Mg\n0.340798 0.176562 0.393874 Mg\n0.340798 0.176562 0.856126 Mg\n0.340798 0.664237 0.393874 Mg\n0.340798 0.664237 0.856126 Mg\n0.829643 0.164822 0.379463 Mg\n0.829643 0.164822 0.870537 Mg\n0.820685 0.660343 0.384828 Mg\n0.820685 0.660343 0.865172 Mg\n",
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{
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}