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{
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{
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{
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{
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{
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{
"id": "mp-1217774",
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{
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"structure_string": "Sr1 Ca1 Y1 Sb1 O6\n1.0\n-0.000000 -4.178975 -4.178975\n4.178975 0.000000 -4.178975\n4.178975 -4.178975 -0.000000\nSr Ca Y Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Y\n-0.000000 -0.000000 -0.000000 Sb\n0.762623 0.237377 0.237377 O\n0.237377 0.762623 0.762623 O\n0.762623 0.237377 0.762623 O\n0.237377 0.762623 0.237377 O\n0.762623 0.762623 0.237377 O\n0.237377 0.237377 0.762623 O\n",
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"formula_full": "Sr1 Ca1 Y1 Sb1 O6",
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{
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"structure_string": "Rb2 Dy1 Ag1 Cl6\n1.0\n0.000000 5.382395 5.382395\n5.382395 0.000000 5.382395\n5.382395 5.382395 0.000000\nRb Dy Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Ag\n0.755418 0.244582 0.244582 Cl\n0.244582 0.244582 0.755418 Cl\n0.244582 0.755418 0.755418 Cl\n0.244582 0.755418 0.244582 Cl\n0.755418 0.244582 0.755418 Cl\n0.755418 0.755418 0.244582 Cl\n",
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{
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{
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"structure_string": "Li4 Mn10 Si24 O60\n1.0\n5.202960 -9.011790 0.000000\n5.202960 9.011790 0.000000\n0.000000 0.000000 14.677221\nLi Mn Si O\n4 10 24 60\ndirect\n0.333333 0.666667 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.498919 0.500000 Mn\n0.000000 0.498919 0.000000 Mn\n0.333333 0.666667 0.003853 Mn\n0.333333 0.666667 0.496147 Mn\n0.501081 0.501081 0.000000 Mn\n0.501081 0.501081 0.500000 Mn\n0.666667 0.333333 0.996147 Mn\n0.666667 0.333333 0.503853 Mn\n0.498919 0.000000 0.000000 Mn\n0.498919 0.000000 0.500000 Mn\n0.113334 0.765547 0.358667 Si\n0.113334 0.765547 0.141333 Si\n0.233727 0.886191 0.859156 Si\n0.233727 0.886191 0.640844 Si\n0.113809 0.347535 0.859156 Si\n0.113809 0.347535 0.640844 Si\n0.234453 0.347787 0.141333 Si\n0.234453 0.347787 0.358667 Si\n0.652213 0.886666 0.141333 Si\n0.652213 0.886666 0.358667 Si\n0.347787 0.234453 0.641333 Si\n0.347787 0.234453 0.858667 Si\n0.652465 0.766273 0.640844 Si\n0.652465 0.766273 0.859156 Si\n0.347535 0.113809 0.359156 Si\n0.347535 0.113809 0.140844 Si\n0.766273 0.652465 0.140844 Si\n0.766273 0.652465 0.359156 Si\n0.886666 0.652213 0.858667 Si\n0.886666 0.652213 0.641333 Si\n0.765547 0.113334 0.858667 Si\n0.765547 0.113334 0.641333 Si\n0.886191 0.233727 0.140844 Si\n0.886191 0.233727 0.359156 Si\n0.057029 0.785317 0.614751 O\n0.057029 0.785317 0.885249 O\n0.217846 0.943480 0.383714 O\n0.217846 0.943480 0.116286 O\n0.123888 0.742093 0.250000 O\n0.155058 0.661872 0.418003 O\n0.155058 0.661872 0.081997 O\n0.256867 0.863326 0.750000 O\n0.158394 0.497968 0.914604 O\n0.158394 0.497968 0.585396 O\n0.056520 0.274366 0.116286 O\n0.056520 0.274366 0.383714 O\n0.339574 0.841606 0.914604 O\n0.339574 0.841606 0.585396 O\n0.136674 0.393541 0.750000 O\n0.257907 0.381795 0.250000 O\n0.506814 0.844942 0.418003 O\n0.506814 0.844942 0.081997 O\n0.214683 0.271713 0.885249 O\n0.214683 0.271713 0.614751 O\n0.338128 0.493186 0.418003 O\n0.338128 0.493186 0.081997 O\n0.271713 0.214683 0.114751 O\n0.271713 0.214683 0.385249 O\n0.618205 0.876112 0.250000 O\n0.502032 0.660426 0.585396 O\n0.502032 0.660426 0.914604 O\n0.274366 0.056520 0.883714 O\n0.274366 0.056520 0.616286 O\n0.606459 0.743133 0.750000 O\n0.381795 0.257907 0.750000 O\n0.728287 0.942971 0.885249 O\n0.728287 0.942971 0.614751 O\n0.493186 0.338128 0.918003 O\n0.493186 0.338128 0.581997 O\n0.393541 0.136674 0.250000 O\n0.725634 0.782154 0.116286 O\n0.725634 0.782154 0.383714 O\n0.660426 0.502032 0.085396 O\n0.660426 0.502032 0.414604 O\n0.782154 0.725634 0.883714 O\n0.782154 0.725634 0.616286 O\n0.497968 0.158394 0.085396 O\n0.497968 0.158394 0.414604 O\n0.743133 0.606459 0.250000 O\n0.876112 0.618205 0.750000 O\n0.661872 0.155058 0.918003 O\n0.661872 0.155058 0.581997 O\n0.942971 0.728287 0.114751 O\n0.942971 0.728287 0.385249 O\n0.844942 0.506814 0.918003 O\n0.844942 0.506814 0.581997 O\n0.742093 0.123888 0.750000 O\n0.841606 0.339574 0.085396 O\n0.841606 0.339574 0.414604 O\n0.863326 0.256867 0.250000 O\n0.785317 0.057029 0.114751 O\n0.785317 0.057029 0.385249 O\n0.943480 0.217846 0.883714 O\n0.943480 0.217846 0.616286 O\n",
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"updated_at": "2021-11-28T01:35:32.086000Z",
"spacegroup": 190
},
{
"id": "mp-1202911",
"created_at": "2022-09-04T14:42:16.617780Z",
"structure_string": "U8 C24 N4 O56\n1.0\n16.228402 0.000000 0.000000\n0.000000 9.516444 0.000000\n0.000000 6.680502 10.049136\nU C N O\n8 24 4 56\ndirect\n0.627679 0.181343 0.547229 U\n0.872321 0.181343 0.047229 U\n0.372321 0.818657 0.452771 U\n0.127679 0.818657 0.952771 U\n0.627499 0.777088 0.946131 U\n0.872501 0.777088 0.446131 U\n0.372501 0.222912 0.053869 U\n0.127499 0.222912 0.553869 U\n0.423202 0.923540 0.820708 C\n0.076798 0.923540 0.320708 C\n0.576798 0.076460 0.179292 C\n0.923202 0.076460 0.679292 C\n0.331314 0.075456 0.680405 C\n0.168686 0.075456 0.180405 C\n0.668686 0.924544 0.319595 C\n0.831314 0.924544 0.819595 C\n0.423398 0.071003 0.679259 C\n0.076602 0.071003 0.179259 C\n0.576602 0.928997 0.320741 C\n0.923398 0.928997 0.820741 C\n0.331097 0.927389 0.821462 C\n0.168903 0.927389 0.321462 C\n0.668903 0.072611 0.178538 C\n0.831097 0.072611 0.678538 C\n0.676935 0.428294 0.231116 C\n0.823065 0.428294 0.731116 C\n0.323065 0.571706 0.768884 C\n0.176935 0.571706 0.268884 C\n0.580222 0.426953 0.230419 C\n0.919778 0.426953 0.730419 C\n0.419778 0.573047 0.769581 C\n0.080222 0.573047 0.269581 C\n0.609120 0.270200 0.850659 N\n0.890880 0.270200 0.350659 N\n0.390880 0.729800 0.149341 N\n0.109120 0.729800 0.649341 N\n0.710329 0.539137 0.122680 O\n0.789671 0.539137 0.622680 O\n0.289671 0.460863 0.877320 O\n0.210329 0.460863 0.377320 O\n0.546719 0.538139 0.122798 O\n0.953281 0.538139 0.622798 O\n0.453281 0.461861 0.877202 O\n0.046719 0.461861 0.377202 O\n0.476742 0.835666 0.901690 O\n0.023258 0.835666 0.401690 O\n0.523258 0.164334 0.098310 O\n0.976742 0.164334 0.598310 O\n0.777896 0.835662 0.900048 O\n0.722104 0.835662 0.400048 O\n0.222104 0.164338 0.099952 O\n0.277896 0.164338 0.599952 O\n0.628449 0.681107 0.853152 O\n0.871551 0.681107 0.353152 O\n0.371551 0.318893 0.146848 O\n0.128449 0.318893 0.646848 O\n0.626806 0.858120 0.051061 O\n0.873194 0.858120 0.551061 O\n0.373194 0.141880 0.948939 O\n0.126806 0.141880 0.448939 O\n0.626355 0.024848 0.761867 O\n0.873645 0.024848 0.261867 O\n0.373645 0.975152 0.238133 O\n0.126355 0.975152 0.738133 O\n0.710143 0.319622 0.340387 O\n0.789857 0.319622 0.840387 O\n0.289857 0.680378 0.659613 O\n0.210143 0.680378 0.159613 O\n0.546829 0.314972 0.339027 O\n0.953171 0.314972 0.839027 O\n0.453171 0.685028 0.660973 O\n0.046829 0.685028 0.160973 O\n0.477065 0.153893 0.597033 O\n0.022935 0.153893 0.097033 O\n0.522935 0.846107 0.402967 O\n0.977065 0.846107 0.902967 O\n0.777111 0.156599 0.597097 O\n0.722889 0.156599 0.097097 O\n0.222889 0.843401 0.402903 O\n0.277111 0.843401 0.902903 O\n0.630079 0.990937 0.548361 O\n0.869921 0.990937 0.048361 O\n0.369921 0.009063 0.451639 O\n0.130079 0.009063 0.951639 O\n0.625097 0.382601 0.529394 O\n0.874903 0.382601 0.029394 O\n0.374903 0.617399 0.470606 O\n0.125097 0.617399 0.970606 O\n0.381513 0.383982 0.366993 O\n0.118487 0.383982 0.866993 O\n0.618487 0.616018 0.633007 O\n0.881513 0.616018 0.133007 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"U",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-U",
"density": 3.364487613034452,
"density_atomic": 0.0592800621097482,
"volume": 1551.9551890764844,
"volume_molar": 10.158796306338047,
"formula_full": "U8 C24 N4 O56",
"formula_reduced": "U2C6NO14",
"formula_anonymous": "AB2C6D14",
"energy": -756.53722819,
"energy_per_atom": -8.223230741195652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"updated_at": "2021-11-28T01:35:39.045000Z",
"spacegroup": 14
}
]
}