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{
"id": "mp-505014",
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"structure_string": "Cs8 Sn4 Te14\n1.0\n4.026573 8.443242 0.000000\n-4.026573 8.443242 0.000000\n0.000000 5.329106 18.893775\nCs Sn Te\n8 4 14\ndirect\n0.026361 0.461973 0.147605 Cs\n0.680144 0.139352 0.938434 Cs\n0.860648 0.319856 0.561566 Cs\n0.139352 0.680144 0.438434 Cs\n0.538027 0.973639 0.352395 Cs\n0.319856 0.860648 0.061566 Cs\n0.461973 0.026361 0.647605 Cs\n0.973639 0.538027 0.852395 Cs\n0.220251 0.686933 0.653812 Sn\n0.686933 0.220251 0.153812 Sn\n0.313067 0.779749 0.846188 Sn\n0.779749 0.313067 0.346188 Sn\n0.191386 0.639934 0.963716 Te\n0.408747 0.996464 0.856311 Te\n0.996464 0.408747 0.356311 Te\n0.003536 0.591253 0.643689 Te\n0.360066 0.808614 0.536284 Te\n0.808614 0.360066 0.036284 Te\n0.490357 0.358452 0.735628 Te\n0.042529 0.957471 0.750000 Te\n0.639934 0.191386 0.463716 Te\n0.957471 0.042529 0.250000 Te\n0.358452 0.490357 0.235628 Te\n0.641548 0.509643 0.764372 Te\n0.509643 0.641548 0.264372 Te\n0.591253 0.003536 0.143689 Te\n",
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],
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"volume": 1284.6758174315175,
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"formula_full": "Cs8 Sn4 Te14",
"formula_reduced": "Cs4Sn2Te7",
"formula_anonymous": "A2B4C7",
"energy": -90.60584916,
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"spacegroup": 15
},
{
"id": "mp-978569",
"created_at": "2022-09-04T14:47:55.343321Z",
"structure_string": "Sm2 B8 Rh8\n1.0\n5.366546 0.000000 0.000000\n0.000000 5.366546 0.000000\n0.000000 0.000000 7.519521\nSm B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.500000 0.831414 0.849230 B\n0.500000 0.168586 0.849230 B\n0.831414 0.500000 0.150770 B\n0.168586 0.500000 0.150770 B\n0.331414 0.000000 0.349230 B\n0.668586 0.000000 0.349230 B\n0.000000 0.331414 0.650770 B\n0.000000 0.668586 0.650770 B\n0.251129 0.500000 0.856017 Rh\n0.748871 0.500000 0.856017 Rh\n0.500000 0.748871 0.143983 Rh\n0.500000 0.251129 0.143983 Rh\n0.000000 0.751129 0.356017 Rh\n0.000000 0.248871 0.356017 Rh\n0.248871 0.000000 0.643983 Rh\n0.751129 0.000000 0.643983 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
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],
"chemical_system": "B-Rh-Sm",
"density": 9.28147032836547,
"density_atomic": 0.0831175275299583,
"volume": 216.56082098342262,
"volume_molar": 7.245331928129626,
"formula_full": "Sm2 B8 Rh8",
"formula_reduced": "Sm(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -131.87785271,
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"updated_at": "2021-11-28T01:38:16.225000Z",
"spacegroup": 137
},
{
"id": "mp-569141",
"created_at": "2022-09-04T14:47:38.549522Z",
"structure_string": "Lu33 Te12\n1.0\n1.973253 15.316171 0.000000\n-1.973253 15.316171 0.000000\n0.000000 4.711442 20.742163\nLu Te\n33 12\ndirect\n0.745030 0.745030 0.072995 Lu\n0.032020 0.032020 0.165312 Lu\n0.967980 0.967980 0.834688 Lu\n0.172124 0.172124 0.434921 Lu\n0.574198 0.574198 0.037852 Lu\n0.714309 0.714309 0.543948 Lu\n0.393810 0.393810 0.778957 Lu\n0.757427 0.757427 0.345687 Lu\n0.561422 0.561422 0.413708 Lu\n0.536038 0.536038 0.692077 Lu\n0.425802 0.425802 0.962148 Lu\n0.873100 0.873100 0.092201 Lu\n0.130711 0.130711 0.630920 Lu\n0.606190 0.606190 0.221043 Lu\n0.126900 0.126900 0.907799 Lu\n0.827876 0.827876 0.565079 Lu\n0.438578 0.438578 0.586292 Lu\n0.254970 0.254970 0.927005 Lu\n0.968124 0.968124 0.444901 Lu\n0.203893 0.203893 0.218870 Lu\n0.285691 0.285691 0.456052 Lu\n0.869289 0.869289 0.369080 Lu\n0.000000 0.000000 0.000000 Lu\n0.796107 0.796107 0.781130 Lu\n0.463962 0.463962 0.307923 Lu\n0.659130 0.659130 0.745117 Lu\n0.340870 0.340870 0.254883 Lu\n0.543488 0.543488 0.882219 Lu\n0.150881 0.150881 0.096029 Lu\n0.849119 0.849119 0.903971 Lu\n0.456512 0.456512 0.117781 Lu\n0.031876 0.031876 0.555099 Lu\n0.242573 0.242573 0.654313 Lu\n0.784042 0.784042 0.194378 Te\n0.958103 0.958103 0.689232 Te\n0.612635 0.612635 0.527440 Te\n0.215958 0.215958 0.805622 Te\n0.079986 0.079986 0.774610 Te\n0.387365 0.387365 0.472560 Te\n0.041897 0.041897 0.310768 Te\n0.658193 0.658193 0.328288 Te\n0.920014 0.920014 0.225390 Te\n0.678225 0.678225 0.979980 Te\n0.321775 0.321775 0.020020 Te\n0.341807 0.341807 0.671712 Te\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Lu",
"Te"
],
"chemical_system": "Lu-Te",
"density": 9.675176583497787,
"density_atomic": 0.035891821325804166,
"volume": 1253.7675252397285,
"volume_molar": 16.77858781624555,
"formula_full": "Lu33 Te12",
"formula_reduced": "Lu11Te4",
"formula_anonymous": "A4B11",
"energy": -219.89796117,
"energy_per_atom": -4.886621359333334,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.651000Z",
"spacegroup": 12
},
{
"id": "mp-1095278",
"created_at": "2022-09-04T14:47:37.707238Z",
"structure_string": "Ba2 Tb2 Ag2 Te6\n1.0\n2.277603 -7.583005 0.000000\n2.277603 7.583005 0.000000\n0.000000 0.000000 11.566133\nBa Tb Ag Te\n2 2 2 6\ndirect\n0.245144 0.754856 0.250000 Ba\n0.754856 0.245144 0.750000 Ba\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.531314 0.468686 0.250000 Ag\n0.468686 0.531314 0.750000 Ag\n0.638746 0.361254 0.448381 Te\n0.361254 0.638746 0.551619 Te\n0.638746 0.361254 0.051619 Te\n0.361254 0.638746 0.948381 Te\n0.920435 0.079565 0.250000 Te\n0.079565 0.920435 0.750000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"Te"
],
"chemical_system": "Ag-Ba-Tb-Te",
"density": 6.5414260147290415,
"density_atomic": 0.030036110948255937,
"volume": 399.5190995489643,
"volume_molar": 20.04966878160263,
"formula_full": "Ba2 Tb2 Ag2 Te6",
"formula_reduced": "BaTbAgTe3",
"formula_anonymous": "ABCD3",
"energy": -55.26600304,
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"updated_at": "2021-11-28T01:38:17.064000Z",
"spacegroup": 63
},
{
"id": "mp-30970",
"created_at": "2022-09-04T14:47:58.334423Z",
"structure_string": "Er24 Co14\n1.0\n11.076384 0.000000 0.000000\n0.000000 8.203474 0.000000\n0.000000 6.263083 8.958886\nEr Co\n24 14\ndirect\n0.705134 0.235401 0.537475 Er\n0.205134 0.764599 0.962525 Er\n0.842188 0.501844 0.658053 Er\n0.342188 0.498156 0.841947 Er\n0.157812 0.498156 0.341947 Er\n0.657812 0.501844 0.158053 Er\n0.004784 0.847229 0.354693 Er\n0.504784 0.152771 0.145307 Er\n0.995216 0.152771 0.645307 Er\n0.495216 0.847229 0.854693 Er\n0.794866 0.235401 0.037475 Er\n0.294866 0.764599 0.462525 Er\n0.927742 0.770832 0.086747 Er\n0.427742 0.229168 0.413253 Er\n0.072258 0.229168 0.913253 Er\n0.572258 0.770832 0.586747 Er\n0.300625 0.249609 0.674930 Er\n0.800625 0.750391 0.825070 Er\n0.699375 0.750391 0.325070 Er\n0.199375 0.249609 0.174930 Er\n0.929091 0.269112 0.303473 Er\n0.429091 0.730888 0.196527 Er\n0.070909 0.730888 0.696527 Er\n0.570909 0.269112 0.803473 Er\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.670971 0.910369 0.030743 Co\n0.170971 0.089631 0.469257 Co\n0.329029 0.089631 0.969257 Co\n0.829029 0.910369 0.530743 Co\n0.401804 0.492219 0.099864 Co\n0.901804 0.507781 0.400136 Co\n0.598196 0.507781 0.900136 Co\n0.098196 0.492219 0.599864 Co\n0.810635 0.097517 0.843606 Co\n0.310635 0.902483 0.656394 Co\n0.189365 0.902483 0.156394 Co\n0.689365 0.097517 0.343606 Co\n",
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],
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"density": 9.871430543346975,
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"volume": 814.0476368772553,
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"formula_full": "Er24 Co14",
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"formula_anonymous": "A7B12",
"energy": -217.17219386,
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"updated_at": "2021-11-28T01:38:23.107000Z",
"spacegroup": 14
},
{
"id": "mp-1198755",
"created_at": "2022-09-04T14:47:38.558559Z",
"structure_string": "Cd8 Si24 As8 H216 C72 I16\n1.0\n15.974988 0.000000 0.000000\n0.000000 16.772455 0.000000\n0.000000 0.000000 19.225889\nCd Si As H C I\n8 24 8 216 72 16\ndirect\n0.304924 0.218742 0.329201 Cd\n0.195076 0.781258 0.829201 Cd\n0.804924 0.281258 0.670799 Cd\n0.695076 0.718742 0.170799 Cd\n0.134188 0.257999 0.171248 Cd\n0.365812 0.742001 0.671248 Cd\n0.634188 0.242001 0.828752 Cd\n0.865812 0.757999 0.328752 Cd\n0.550499 0.216356 0.398762 Si\n0.949501 0.783644 0.898762 Si\n0.050499 0.283644 0.601238 Si\n0.449501 0.716356 0.101238 Si\n0.425296 0.417319 0.410091 Si\n0.074704 0.582681 0.910091 Si\n0.925296 0.082681 0.589909 Si\n0.574704 0.917319 0.089909 Si\n0.501843 0.334578 0.228246 Si\n0.998157 0.665422 0.728246 Si\n0.001843 0.165422 0.771754 Si\n0.498157 0.834578 0.271754 Si\n0.998364 0.075589 0.087338 Si\n0.501636 0.924411 0.587338 Si\n0.498364 0.424411 0.912662 Si\n0.001636 0.575589 0.412662 Si\n0.888311 0.286454 0.103933 Si\n0.611689 0.713546 0.603933 Si\n0.388311 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{
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{
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"structure_string": "P8 H64 Pb4 C24 N8 O24\n1.0\n8.574714 0.000000 0.000000\n0.000000 8.574714 0.000000\n0.000000 0.000000 21.877079\nP H Pb C N O\n8 64 4 24 8 24\ndirect\n0.840526 0.900162 0.781621 P\n0.159474 0.099838 0.281621 P\n0.400162 0.659474 0.531621 P\n0.599838 0.340526 0.031621 P\n0.099838 0.159474 0.718379 P\n0.900162 0.840526 0.218379 P\n0.659474 0.400162 0.468379 P\n0.340526 0.599838 0.968379 P\n0.585856 0.789633 0.773434 H\n0.414144 0.210367 0.273434 H\n0.289633 0.914144 0.523434 H\n0.710367 0.085856 0.023434 H\n0.210367 0.414144 0.726566 H\n0.789633 0.585856 0.226566 H\n0.914144 0.289633 0.476566 H\n0.085856 0.710367 0.976566 H\n0.732206 0.638618 0.773285 H\n0.267794 0.361382 0.273285 H\n0.138618 0.767794 0.523285 H\n0.861382 0.232206 0.023285 H\n0.361382 0.267794 0.726715 H\n0.638618 0.732206 0.226715 H\n0.767794 0.138618 0.476715 H\n0.232206 0.861382 0.976715 H\n0.696338 0.750045 0.705757 H\n0.303662 0.249955 0.205757 H\n0.250045 0.803662 0.455757 H\n0.749955 0.196338 0.955757 H\n0.249955 0.303662 0.794243 H\n0.750045 0.696338 0.294243 H\n0.803662 0.250045 0.544243 H\n0.196338 0.749955 0.044243 H\n0.894843 0.734206 0.868813 H\n0.105157 0.265794 0.368813 H\n0.234206 0.605157 0.618813 H\n0.765794 0.394843 0.118813 H\n0.265794 0.105157 0.631187 H\n0.734206 0.894843 0.131187 H\n0.605157 0.234206 0.381187 H\n0.394843 0.765794 0.881187 H\n0.749350 0.880292 0.884910 H\n0.250650 0.119708 0.384910 H\n0.380292 0.750650 0.634910 H\n0.619708 0.249350 0.134910 H\n0.119708 0.250650 0.615090 H\n0.880292 0.749350 0.115090 H\n0.750650 0.380292 0.365090 H\n0.249350 0.619708 0.865090 H\n0.949668 0.934630 0.882862 H\n0.050332 0.065370 0.382862 H\n0.434630 0.550332 0.632862 H\n0.565370 0.449668 0.132862 H\n0.065370 0.050332 0.617138 H\n0.934630 0.949668 0.117138 H\n0.550332 0.434630 0.367138 H\n0.449668 0.565370 0.867138 H\n0.068589 0.735595 0.767564 H\n0.931411 0.264405 0.267564 H\n0.235595 0.431411 0.517564 H\n0.764405 0.568589 0.017564 H\n0.264405 0.931411 0.732436 H\n0.735595 0.068589 0.232436 H\n0.431411 0.235595 0.482436 H\n0.568589 0.764405 0.982436 H\n0.002634 0.821444 0.698507 H\n0.997366 0.178556 0.198507 H\n0.321444 0.497366 0.448507 H\n0.678556 0.502634 0.948507 H\n0.178556 0.997366 0.801493 H\n0.821444 0.002634 0.301493 H\n0.497366 0.321444 0.551493 H\n0.502634 0.678556 0.051493 H\n0.784277 0.215723 0.750000 Pb\n0.215723 0.784277 0.250000 Pb\n0.715723 0.715723 0.500000 Pb\n0.284277 0.284277 0.000000 Pb\n0.028506 0.845528 0.746839 C\n0.971494 0.154472 0.246839 C\n0.345528 0.471494 0.496839 C\n0.654472 0.528506 0.996839 C\n0.154472 0.971494 0.753161 C\n0.845528 0.028506 0.253161 C\n0.471494 0.345528 0.503161 C\n0.528506 0.654472 0.003161 C\n0.700493 0.754491 0.755809 C\n0.299507 0.245509 0.255809 C\n0.254491 0.799507 0.505809 C\n0.745509 0.200493 0.005809 C\n0.245509 0.299507 0.744191 C\n0.754491 0.700493 0.244191 C\n0.799507 0.254491 0.494191 C\n0.200493 0.745509 0.994191 C\n0.861876 0.857182 0.862758 C\n0.138124 0.142818 0.362758 C\n0.357182 0.638124 0.612758 C\n0.642818 0.361876 0.112758 C\n0.142818 0.138124 0.637242 C\n0.857182 0.861876 0.137242 C\n0.638124 0.357182 0.387242 C\n0.361876 0.642818 0.887242 C\n0.963430 0.375009 0.864326 N\n0.036570 0.624991 0.364326 N\n0.875009 0.536570 0.614326 N\n0.124991 0.463430 0.114326 N\n0.624991 0.036570 0.635674 N\n0.375009 0.963430 0.135674 N\n0.536570 0.875009 0.385674 N\n0.463430 0.124991 0.885674 N\n0.932714 0.229070 0.856070 O\n0.067286 0.770930 0.356070 O\n0.729070 0.567286 0.606070 O\n0.270930 0.432714 0.106070 O\n0.770930 0.067286 0.643930 O\n0.229070 0.932714 0.143930 O\n0.567286 0.729070 0.393930 O\n0.432714 0.270930 0.893930 O\n0.020672 0.419567 0.914320 O\n0.979328 0.580433 0.414320 O\n0.919567 0.479328 0.664320 O\n0.080433 0.520672 0.164320 O\n0.580433 0.979328 0.585680 O\n0.419567 0.020672 0.085680 O\n0.479328 0.919567 0.335680 O\n0.520672 0.080433 0.835680 O\n0.934324 0.470248 0.821537 O\n0.065676 0.529752 0.321537 O\n0.970248 0.565676 0.571537 O\n0.029752 0.434324 0.071537 O\n0.529752 0.065676 0.678463 O\n0.470248 0.934324 0.178463 O\n0.565676 0.970248 0.428463 O\n0.434324 0.029752 0.928463 O\n",
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"elements": [
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],
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"formula_full": "P8 H64 Pb4 C24 N8 O24",
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"updated_at": "2021-11-28T01:38:17.623000Z",
"spacegroup": 92
},
{
"id": "mp-5831",
"created_at": "2022-09-04T14:47:55.421600Z",
"structure_string": "Cu2 Sb4 O12\n1.0\n4.730371 0.000000 0.000000\n0.000000 4.730371 0.000000\n0.000000 0.000000 9.407124\nCu Sb O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.832296 Sb\n0.000000 0.000000 0.332296 Sb\n0.500000 0.500000 0.167704 Sb\n0.000000 0.000000 0.667704 Sb\n0.697080 0.697080 0.671281 O\n0.302920 0.302920 0.671281 O\n0.697080 0.697080 0.328719 O\n0.197080 0.802920 0.171281 O\n0.802920 0.197080 0.171281 O\n0.802920 0.197080 0.828719 O\n0.309374 0.309374 0.000000 O\n0.190626 0.809374 0.500000 O\n0.809374 0.190626 0.500000 O\n0.690626 0.690626 0.000000 O\n0.302920 0.302920 0.328719 O\n0.197080 0.802920 0.828719 O\n",
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"formula_full": "Cu2 Sb4 O12",
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},
{
"id": "mp-1205033",
"created_at": "2022-09-04T14:47:58.354226Z",
"structure_string": "Sb12 Au4 Xe8 F72\n1.0\n8.294972 0.000000 0.000000\n0.000000 10.387908 0.000000\n-2.817871 0.000000 22.744459\nSb Au Xe F\n12 4 8 72\ndirect\n0.272675 0.151181 0.522161 Sb\n0.727325 0.651181 0.977839 Sb\n0.727325 0.848819 0.477839 Sb\n0.272675 0.348819 0.022161 Sb\n0.372070 0.155857 0.739081 Sb\n0.627930 0.655857 0.760919 Sb\n0.627930 0.844143 0.260919 Sb\n0.372070 0.344143 0.239081 Sb\n0.786015 0.451818 0.631292 Sb\n0.213985 0.951818 0.868708 Sb\n0.213985 0.548182 0.368708 Sb\n0.786015 0.048182 0.131292 Sb\n0.049289 0.815120 0.621322 Au\n0.950711 0.315120 0.878678 Au\n0.950711 0.184880 0.378678 Au\n0.049289 0.684880 0.121322 Au\n0.859419 0.988001 0.665902 Xe\n0.140581 0.488001 0.834098 Xe\n0.140581 0.011999 0.334098 Xe\n0.859419 0.511999 0.165902 Xe\n0.257263 0.643966 0.583000 Xe\n0.742737 0.143966 0.917000 Xe\n0.742737 0.356034 0.417000 Xe\n0.257263 0.856034 0.083000 Xe\n0.335768 0.008649 0.799746 F\n0.664232 0.508649 0.700254 F\n0.664232 0.991351 0.200254 F\n0.335768 0.491351 0.299746 F\n0.151905 0.780904 0.699549 F\n0.848095 0.280904 0.800451 F\n0.848095 0.219096 0.300451 F\n0.151905 0.719096 0.199549 F\n0.302517 0.029979 0.681133 F\n0.697483 0.529979 0.818867 F\n0.697483 0.970021 0.318867 F\n0.302517 0.470021 0.181133 F\n0.440883 0.256380 0.807083 F\n0.559117 0.756380 0.692917 F\n0.559117 0.743620 0.192917 F\n0.440883 0.243620 0.307083 F\n0.587481 0.089782 0.741761 F\n0.412519 0.589782 0.758239 F\n0.412519 0.910218 0.258239 F\n0.587481 0.410218 0.241761 F\n0.151801 0.198048 0.745665 F\n0.848199 0.698048 0.754335 F\n0.848199 0.801952 0.254335 F\n0.151801 0.301952 0.245665 F\n0.396797 0.290921 0.685746 F\n0.603203 0.790921 0.814254 F\n0.603203 0.709079 0.314254 F\n0.396797 0.209079 0.185746 F\n0.948419 0.851438 0.537856 F\n0.051581 0.351438 0.962144 F\n0.051581 0.148562 0.462144 F\n0.948419 0.648562 0.037856 F\n0.122135 0.144080 0.578510 F\n0.877865 0.644080 0.921490 F\n0.877865 0.855920 0.421490 F\n0.122135 0.355920 0.078510 F\n0.376711 0.155082 0.452836 F\n0.623289 0.655082 0.047164 F\n0.623289 0.844918 0.547164 F\n0.376711 0.344918 0.952836 F\n0.251505 0.333392 0.519690 F\n0.748495 0.833392 0.980310 F\n0.748495 0.666608 0.480310 F\n0.251505 0.166608 0.019690 F\n0.466178 0.148076 0.574810 F\n0.533822 0.648076 0.925190 F\n0.533822 0.851924 0.425190 F\n0.466178 0.351924 0.074810 F\n0.257532 0.968454 0.516426 F\n0.742468 0.468454 0.983574 F\n0.742468 0.031546 0.483574 F\n0.257532 0.531546 0.016426 F\n0.578253 0.458243 0.585441 F\n0.421747 0.958243 0.914559 F\n0.421747 0.541757 0.414559 F\n0.578253 0.041757 0.085441 F\n0.812386 0.632444 0.616418 F\n0.187614 0.132444 0.883582 F\n0.187614 0.367556 0.383582 F\n0.812386 0.867556 0.116418 F\n0.982359 0.460489 0.683384 F\n0.017641 0.960489 0.816616 F\n0.017641 0.539511 0.316616 F\n0.982359 0.039511 0.183384 F\n0.891681 0.403890 0.565609 F\n0.108319 0.903890 0.934391 F\n0.108319 0.596110 0.434391 F\n0.891681 0.096110 0.065609 F\n0.751708 0.280174 0.655148 F\n0.248292 0.780174 0.844852 F\n0.248292 0.719826 0.344852 F\n0.751708 0.219826 0.155148 F\n",
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],
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"volume": 1959.8310328709656,
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"formula_full": "Sb12 Au4 Xe8 F72",
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}
]
}