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{
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"results": [
{
"id": "mp-1196365",
"created_at": "2022-09-04T14:40:12.429874Z",
"structure_string": "Sb4 P4 C12 Cl20 O4\n1.0\n15.552165 0.000000 0.000000\n0.000000 8.059029 0.000000\n0.000000 0.000000 10.009682\nSb P C Cl O\n4 4 12 20 4\ndirect\n0.347850 0.750000 0.597375 Sb\n0.847850 0.750000 0.902625 Sb\n0.652150 0.250000 0.402625 Sb\n0.152150 0.250000 0.097375 Sb\n0.430414 0.750000 0.264309 P\n0.930414 0.750000 0.235691 P\n0.569586 0.250000 0.735691 P\n0.069586 0.250000 0.764309 P\n0.975057 0.750000 0.391541 C\n0.475057 0.750000 0.108459 C\n0.024943 0.250000 0.608459 C\n0.524943 0.250000 0.891541 C\n0.380499 0.837921 0.113867 C\n0.880499 0.662079 0.386133 C\n0.619501 0.337921 0.886133 C\n0.119501 0.162079 0.613867 C\n0.619501 0.162079 0.886133 C\n0.119501 0.337921 0.613867 C\n0.380499 0.662079 0.113867 C\n0.880499 0.837921 0.386133 C\n0.243657 0.750000 0.421176 Cl\n0.743657 0.750000 0.078824 Cl\n0.756343 0.250000 0.578824 Cl\n0.256343 0.250000 0.921176 Cl\n0.480980 0.750000 0.714453 Cl\n0.980980 0.750000 0.785547 Cl\n0.519020 0.250000 0.285547 Cl\n0.019020 0.250000 0.214453 Cl\n0.257450 0.750000 0.783290 Cl\n0.757450 0.750000 0.716710 Cl\n0.742550 0.250000 0.216710 Cl\n0.242550 0.250000 0.283290 Cl\n0.356633 0.042980 0.575176 Cl\n0.856633 0.457020 0.924824 Cl\n0.643367 0.542980 0.424824 Cl\n0.143367 0.957020 0.075176 Cl\n0.643367 0.957020 0.424824 Cl\n0.143367 0.542980 0.075176 Cl\n0.356633 0.457020 0.575176 Cl\n0.856633 0.042980 0.924824 Cl\n0.445290 0.750000 0.412153 O\n0.945290 0.750000 0.087847 O\n0.554710 0.250000 0.587847 O\n0.054710 0.250000 0.912153 O\n",
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"formula_full": "Sb4 P4 C12 Cl20 O4",
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"energy": -195.45880271,
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"updated_at": "2021-11-28T01:34:46.805000Z",
"spacegroup": 62
},
{
"id": "mp-1189887",
"created_at": "2022-09-04T14:40:10.370937Z",
"structure_string": "Dy12 Os4\n1.0\n6.331618 0.000000 0.000000\n0.000000 7.385165 0.000000\n0.000000 0.000000 9.098308\nDy Os\n12 4\ndirect\n0.330859 0.675118 0.063323 Dy\n0.169141 0.175118 0.436677 Dy\n0.669141 0.324882 0.563323 Dy\n0.830859 0.824882 0.936677 Dy\n0.669141 0.324882 0.936677 Dy\n0.830859 0.824882 0.563323 Dy\n0.330859 0.675118 0.436677 Dy\n0.169141 0.175118 0.063323 Dy\n0.868232 0.538833 0.250000 Dy\n0.631768 0.038833 0.250000 Dy\n0.131768 0.461167 0.750000 Dy\n0.368232 0.961167 0.750000 Dy\n0.039332 0.883493 0.250000 Os\n0.460668 0.383493 0.250000 Os\n0.960668 0.116507 0.750000 Os\n0.539332 0.616507 0.750000 Os\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Dy-Os",
"density": 10.581086300100713,
"density_atomic": 0.03760836387052935,
"volume": 425.4372791935763,
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"formula_full": "Dy12 Os4",
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"energy": -104.29847173,
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"updated_at": "2021-11-28T01:34:48.940000Z",
"spacegroup": 62
},
{
"id": "mp-1204016",
"created_at": "2022-09-04T14:40:10.120154Z",
"structure_string": "Ba2 H16 I4 O24\n1.0\n6.457207 4.039512 -0.520046\n6.457207 -4.039512 -0.520046\n0.090611 0.000000 -9.611106\nBa H I O\n2 16 4 24\ndirect\n0.565334 0.434665 0.250000 Ba\n0.434665 0.565334 0.750000 Ba\n0.573916 0.192372 0.995912 H\n0.807628 0.426084 0.504088 H\n0.426084 0.807628 0.004088 H\n0.192372 0.573916 0.495912 H\n0.770903 0.217197 0.962323 H\n0.782803 0.229097 0.537677 H\n0.229097 0.782803 0.037677 H\n0.217197 0.770903 0.462323 H\n0.048713 0.551091 0.280979 H\n0.448909 0.951287 0.219021 H\n0.951287 0.448909 0.719021 H\n0.551091 0.048713 0.780979 H\n0.124955 0.127122 0.895284 H\n0.872878 0.875045 0.604716 H\n0.875045 0.872878 0.104716 H\n0.127122 0.124955 0.395284 H\n0.110581 0.316563 0.102430 I\n0.683437 0.889419 0.397570 I\n0.889419 0.683437 0.897570 I\n0.316563 0.110581 0.602430 I\n0.627609 0.287898 0.972609 O\n0.712102 0.372391 0.527391 O\n0.372391 0.712102 0.027391 O\n0.287898 0.627609 0.472609 O\n0.157943 0.459605 0.931026 O\n0.540395 0.842057 0.568974 O\n0.842057 0.540395 0.068974 O\n0.459605 0.157943 0.431026 O\n0.995439 0.241407 0.252356 O\n0.758593 0.004561 0.247644 O\n0.004561 0.758593 0.747644 O\n0.241407 0.995439 0.752356 O\n0.164328 0.492297 0.211959 O\n0.507703 0.835672 0.288041 O\n0.835672 0.507703 0.788041 O\n0.492297 0.164328 0.711959 O\n0.039727 0.164969 0.984030 O\n0.835031 0.960273 0.515970 O\n0.960273 0.835031 0.015970 O\n0.164969 0.039727 0.484030 O\n0.366159 0.141119 0.101955 O\n0.858881 0.633841 0.398045 O\n0.633841 0.858881 0.898045 O\n0.141119 0.366159 0.601955 O\n",
"nsites": 46,
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"O"
],
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"density": 3.9188689161256676,
"density_atomic": 0.09181438632911403,
"volume": 501.01080929855937,
"volume_molar": 6.559038295385742,
"formula_full": "Ba2 H16 I4 O24",
"formula_reduced": "BaH8(IO6)2",
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"energy": -240.53528826,
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"updated_at": "2021-11-28T01:34:46.222000Z",
"spacegroup": 15
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{
"id": "mp-382",
"created_at": "2022-09-04T14:41:11.773078Z",
"structure_string": "Th6 As8\n1.0\n-4.450441 4.450441 4.450441\n4.450441 -4.450441 4.450441\n4.450441 4.450441 -4.450441\nTh As\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.658016 0.658016 0.658016 As\n0.500000 0.000000 0.341984 As\n0.000000 0.341984 0.500000 As\n0.341984 0.500000 0.000000 As\n0.000000 0.841984 0.500000 As\n0.841984 0.500000 0.000000 As\n0.158016 0.158016 0.158016 As\n0.500000 0.000000 0.841984 As\n",
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"elements": [
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"chemical_system": "As-Th",
"density": 9.379557128777286,
"density_atomic": 0.0397062525519264,
"volume": 352.58930521562837,
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"formula_full": "Th6 As8",
"formula_reduced": "Th3As4",
"formula_anonymous": "A3B4",
"energy": -100.51044603,
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"updated_at": "2021-11-28T01:35:14.639000Z",
"spacegroup": 220
},
{
"id": "mp-863033",
"created_at": "2022-09-04T14:40:10.882265Z",
"structure_string": "Rb8 P4 Pb2 Se16\n1.0\n-4.764709 5.308439 9.696347\n4.764709 -5.308439 9.696347\n4.764709 5.308439 -9.696347\nRb P Pb Se\n8 4 2 16\ndirect\n0.413558 0.298079 0.884521 Rb\n0.586442 0.701921 0.115479 Rb\n0.913558 0.529037 0.615479 Rb\n0.086442 0.470963 0.384521 Rb\n0.485758 0.235758 0.250000 Rb\n0.014242 0.764242 0.250000 Rb\n0.514242 0.764242 0.750000 Rb\n0.985758 0.235758 0.750000 Rb\n0.874310 0.075983 0.201674 P\n0.125690 0.924017 0.798326 P\n0.374310 0.672636 0.298326 P\n0.625690 0.327364 0.701674 P\n0.250000 0.000000 0.250000 Pb\n0.750000 0.000000 0.750000 Pb\n0.237149 0.982313 0.745164 Se\n0.762851 0.017687 0.254836 Se\n0.737149 0.491986 0.754836 Se\n0.262851 0.508014 0.245164 Se\n0.245671 0.784447 0.880952 Se\n0.096505 0.215553 0.461224 Se\n0.403495 0.364719 0.619048 Se\n0.254329 0.635281 0.038776 Se\n0.754329 0.215553 0.119048 Se\n0.903495 0.784447 0.538776 Se\n0.596505 0.635281 0.380952 Se\n0.745671 0.364719 0.961224 Se\n0.395473 0.924890 0.529417 Se\n0.604527 0.075110 0.470583 Se\n0.895473 0.866056 0.970583 Se\n0.104527 0.133944 0.029417 Se\n",
"nsites": 30,
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"elements": [
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"P",
"Pb",
"Se"
],
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"density": 4.207010464658761,
"density_atomic": 0.030580874571321328,
"volume": 981.0052989175767,
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"formula_full": "Rb8 P4 Pb2 Se16",
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"energy": -122.24151557,
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"updated_at": "2021-11-28T01:34:51.183000Z",
"spacegroup": 72
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{
"id": "mp-19393",
"created_at": "2022-09-04T14:40:19.591002Z",
"structure_string": "Nd4 Mn8 O20\n1.0\n5.829235 0.000000 0.000000\n0.000000 7.598667 0.000000\n0.000000 0.000000 8.731707\nNd Mn O\n4 8 20\ndirect\n0.000000 0.358762 0.671904 Nd\n0.000000 0.641238 0.328096 Nd\n0.000000 0.858762 0.828096 Nd\n0.000000 0.141238 0.171904 Nd\n0.500000 0.090110 0.850454 Mn\n0.500000 0.909890 0.149546 Mn\n0.500000 0.590110 0.649546 Mn\n0.500000 0.409890 0.350454 Mn\n0.256591 0.500000 0.000000 Mn\n0.743409 0.000000 0.500000 Mn\n0.743409 0.500000 0.000000 Mn\n0.256591 0.000000 0.500000 Mn\n0.246878 0.900548 0.293191 O\n0.246878 0.099452 0.706809 O\n0.753122 0.400548 0.206809 O\n0.753122 0.599452 0.793191 O\n0.753122 0.099452 0.706809 O\n0.753122 0.900548 0.293191 O\n0.246878 0.599452 0.793191 O\n0.246878 0.400548 0.206809 O\n0.500000 0.348064 0.935454 O\n0.500000 0.651936 0.064546 O\n0.500000 0.848064 0.564546 O\n0.500000 0.151936 0.435454 O\n0.276357 0.000000 0.000000 O\n0.723643 0.500000 0.500000 O\n0.723643 0.000000 0.000000 O\n0.276357 0.500000 0.500000 O\n0.000000 0.158138 0.447174 O\n0.000000 0.841862 0.552826 O\n0.000000 0.658138 0.052826 O\n0.000000 0.341862 0.947174 O\n",
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"volume": 386.7658590151538,
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"formula_full": "Nd4 Mn8 O20",
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{
"id": "mp-1200949",
"created_at": "2022-09-04T14:40:10.885435Z",
"structure_string": "Ce8 Sb16 Rh12\n1.0\n4.578543 0.000000 0.000000\n0.000000 10.936663 0.000000\n0.000000 0.000000 16.252816\nCe Sb Rh\n8 16 12\ndirect\n0.250000 0.584228 0.750263 Ce\n0.250000 0.915772 0.250263 Ce\n0.750000 0.415772 0.249737 Ce\n0.750000 0.084228 0.749737 Ce\n0.250000 0.745939 0.503456 Ce\n0.250000 0.754061 0.003456 Ce\n0.750000 0.254061 0.496544 Ce\n0.750000 0.245939 0.996544 Ce\n0.250000 0.445318 0.932066 Sb\n0.250000 0.054682 0.432066 Sb\n0.750000 0.554682 0.067934 Sb\n0.750000 0.945318 0.567934 Sb\n0.250000 0.271442 0.651267 Sb\n0.250000 0.228558 0.151267 Sb\n0.750000 0.728558 0.348733 Sb\n0.750000 0.771442 0.848733 Sb\n0.250000 0.883007 0.710120 Sb\n0.250000 0.616993 0.210120 Sb\n0.750000 0.116993 0.289880 Sb\n0.750000 0.383007 0.789880 Sb\n0.250000 0.063112 0.895514 Sb\n0.250000 0.436888 0.395514 Sb\n0.750000 0.936888 0.104486 Sb\n0.750000 0.563112 0.604486 Sb\n0.250000 0.273689 0.817411 Rh\n0.250000 0.226311 0.317411 Rh\n0.750000 0.726311 0.182589 Rh\n0.750000 0.773689 0.682589 Rh\n0.250000 0.053027 0.592694 Rh\n0.250000 0.446973 0.092694 Rh\n0.750000 0.946973 0.407306 Rh\n0.750000 0.553027 0.907306 Rh\n0.250000 0.464803 0.556673 Rh\n0.250000 0.035197 0.056673 Rh\n0.750000 0.535197 0.443327 Rh\n0.750000 0.964803 0.943327 Rh\n",
"nsites": 36,
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"formula_full": "Ce8 Sb16 Rh12",
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"spacegroup": 62
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{
"id": "mp-1079538",
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"structure_string": "V2 H2 O5\n1.0\n-0.000133 3.059656 0.000002\n0.359886 -0.000016 5.008168\n5.900309 -1.530072 -0.476782\nV H O\n2 2 5\ndirect\n0.854099 0.606142 0.708061 V\n0.145901 0.393858 0.291939 V\n0.645618 0.947227 0.291224 H\n0.354382 0.052773 0.708776 H\n0.000000 0.500000 0.000000 O\n0.687360 0.639589 0.374798 O\n0.312641 0.360411 0.625202 O\n0.366900 0.853726 0.733746 O\n0.633100 0.146273 0.266254 O\n",
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"formula_full": "V2 H2 O5",
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{
"id": "mp-1102202",
"created_at": "2022-09-04T14:40:10.395178Z",
"structure_string": "Pr4 Sb8\n1.0\n3.114255 -3.176788 0.000000\n3.114255 3.176788 0.000000\n0.000000 0.000000 18.303117\nPr Sb\n4 8\ndirect\n0.364433 0.364433 0.889732 Pr\n0.635567 0.635567 0.110268 Pr\n0.135567 0.135567 0.389732 Pr\n0.864433 0.864433 0.610268 Pr\n0.368079 0.368079 0.563749 Sb\n0.631921 0.631921 0.436251 Sb\n0.131921 0.131921 0.063749 Sb\n0.868079 0.868079 0.936251 Sb\n0.373151 0.873151 0.750000 Sb\n0.126849 0.626849 0.250000 Sb\n0.626849 0.126849 0.250000 Sb\n0.873151 0.373151 0.750000 Sb\n",
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"formula_full": "Pr4 Sb8",
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{
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{
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{
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}