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{
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"results": [
{
"id": "mp-756006",
"created_at": "2022-09-04T14:46:39.283293Z",
"structure_string": "Li2 Sb2 S2\n1.0\n4.439023 0.000000 0.000000\n0.019716 4.534708 0.000000\n0.029377 0.145040 7.172044\nLi Sb S\n2 2 2\ndirect\n0.102388 0.585944 0.015489 Li\n0.601457 0.083266 0.008659 Li\n0.074240 0.026965 0.502145 Sb\n0.579811 0.591205 0.519995 Sb\n0.600765 0.585541 0.863177 S\n0.098936 0.078284 0.160127 S\n",
"nsites": 6,
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"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 3.698227568919558,
"density_atomic": 0.04155962141916073,
"volume": 144.37090125257367,
"volume_molar": 14.490364816517651,
"formula_full": "Li2 Sb2 S2",
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"updated_at": "2021-11-28T01:37:40.690000Z",
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{
"id": "mp-1218728",
"created_at": "2022-09-04T14:46:39.625091Z",
"structure_string": "Sr2 Ca4 Al12 Si12 O60\n1.0\n5.904508 0.000000 0.000000\n2.873578 13.415001 0.000000\n2.927916 4.471020 13.097141\nSr Ca Al Si O\n2 4 12 12 60\ndirect\n0.132558 0.468384 0.250034 Sr\n0.465487 0.801575 0.250025 Sr\n0.533930 0.193064 0.749987 Ca\n0.867123 0.526767 0.749811 Ca\n0.200631 0.859711 0.750049 Ca\n0.797531 0.140411 0.250053 Ca\n0.999585 0.999865 0.500467 Al\n0.666712 0.666450 0.501709 Al\n0.333267 0.332420 0.501827 Al\n0.501168 0.500273 0.998185 Al\n0.166574 0.166806 0.999499 Al\n0.834494 0.834267 0.998317 Al\n0.500011 0.999748 0.500666 Al\n0.832034 0.332244 0.502199 Al\n0.164721 0.666405 0.502008 Al\n0.667184 0.166814 0.999294 Al\n0.000150 0.500342 0.997820 Al\n0.332674 0.834455 0.997995 Al\n0.219761 0.194678 0.370250 Si\n0.884502 0.863826 0.370783 Si\n0.551553 0.528752 0.371767 Si\n0.367898 0.390342 0.869332 Si\n0.034739 0.057517 0.868546 Si\n0.701378 0.723817 0.868774 Si\n0.447227 0.469391 0.631586 Si\n0.114165 0.136565 0.630729 Si\n0.780513 0.803541 0.631017 Si\n0.299968 0.274837 0.129739 Si\n0.965126 0.944415 0.129190 Si\n0.632796 0.609861 0.128264 Si\n0.092416 0.053179 0.749526 O\n0.758672 0.720148 0.749870 O\n0.425495 0.385911 0.750573 O\n0.579644 0.605788 0.250018 O\n0.245089 0.274975 0.250000 O\n0.909566 0.944743 0.249988 O\n0.474780 0.616437 0.432530 O\n0.142502 0.280780 0.433225 O\n0.807724 0.949332 0.433714 O\n0.069476 0.929791 0.931071 O\n0.736205 0.596177 0.931316 O\n0.401508 0.263173 0.934078 O\n0.190833 0.052552 0.565976 O\n0.856916 0.717157 0.568796 O\n0.523699 0.383625 0.568835 O\n0.596470 0.738065 0.067489 O\n0.264643 0.402886 0.066741 O\n0.930164 0.071810 0.066263 O\n0.686260 0.789968 0.388771 O\n0.351454 0.455767 0.389706 O\n0.018374 0.122500 0.385167 O\n0.890708 0.786855 0.884334 O\n0.557865 0.453589 0.884040 O\n0.223975 0.120539 0.884322 O\n0.980425 0.876874 0.615465 O\n0.646801 0.542955 0.615823 O\n0.313949 0.209624 0.615920 O\n0.778786 0.882458 0.111241 O\n0.444697 0.548835 0.110357 O\n0.108505 0.212571 0.114850 O\n0.302419 0.953196 0.440484 O\n0.968728 0.620163 0.440675 O\n0.635627 0.286166 0.440726 O\n0.238270 0.586485 0.938956 O\n0.904349 0.253964 0.939291 O\n0.571459 0.920406 0.938734 O\n0.363797 0.712894 0.561347 O\n0.030808 0.379190 0.561002 O\n0.697133 0.046940 0.560580 O\n0.429315 0.080184 0.059511 O\n0.095744 0.747304 0.059361 O\n0.762647 0.413292 0.059347 O\n0.246862 0.676919 0.749655 O\n0.913468 0.343451 0.750071 O\n0.580140 0.010138 0.749919 O\n0.419168 0.998633 0.250151 O\n0.088322 0.665498 0.250164 O\n0.755971 0.323390 0.250116 O\n0.231859 0.886524 0.107583 O\n0.899954 0.552258 0.107014 O\n0.568592 0.215741 0.111909 O\n0.524548 0.875628 0.613320 O\n0.191535 0.541680 0.613623 O\n0.857672 0.208312 0.613777 O\n0.433642 0.784093 0.886555 O\n0.100100 0.450841 0.886213 O\n0.766963 0.117863 0.886473 O\n0.136906 0.791581 0.392415 O\n0.804479 0.456942 0.393017 O\n0.476466 0.123713 0.388085 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Sr",
"density": 3.1313972611154517,
"density_atomic": 0.08675441421201455,
"volume": 1037.4111890151635,
"volume_molar": 6.941595784720311,
"formula_full": "Sr2 Ca4 Al12 Si12 O60",
"formula_reduced": "SrCa2Al6(SiO5)6",
"formula_anonymous": "AB2C6D6E30",
"energy": -662.5840616,
"energy_per_atom": -7.362045128888889,
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"energy_uncorrected": -621.3640616,
"band_gap": 0.0137,
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"is_magnetic": true,
"total_magnetization": 23.9974848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.101000Z",
"spacegroup": 1
},
{
"id": "mp-662523",
"created_at": "2022-09-04T14:46:38.719950Z",
"structure_string": "Sr6 Te6 O18\n1.0\n5.955489 0.000000 0.000000\n-0.132846 9.199786 0.000000\n-0.009870 -4.307994 11.541211\nSr Te O\n6 6 18\ndirect\n0.046169 0.551132 0.110252 Sr\n0.544761 0.209566 0.547261 Sr\n0.526743 0.233482 0.031529 Sr\n0.498007 0.918901 0.212250 Sr\n0.002776 0.259142 0.286019 Sr\n0.987176 0.227082 0.788161 Sr\n0.997399 0.524739 0.622581 Te\n0.496374 0.544532 0.907222 Te\n0.522111 0.535356 0.326452 Te\n0.005433 0.992907 0.007701 Te\n0.466458 0.944932 0.682988 Te\n0.020274 0.949106 0.393336 Te\n0.508850 0.735604 0.322361 O\n0.718117 0.051273 0.650930 O\n0.779384 0.076966 0.381780 O\n0.451346 0.029153 0.844774 O\n0.268062 0.082189 0.644012 O\n0.770380 0.050768 0.118720 O\n0.248776 0.093208 0.383093 O\n0.247067 0.074873 0.112554 O\n0.752185 0.439393 0.218643 O\n0.745756 0.459237 0.957672 O\n0.398695 0.694571 0.045612 O\n0.021920 0.822032 0.235979 O\n0.875033 0.452121 0.470097 O\n0.956985 0.169349 0.967128 O\n0.817705 0.394373 0.681686 O\n0.286272 0.429353 0.220779 O\n0.286753 0.393661 0.918732 O\n0.887233 0.720897 0.694096 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Te",
"O"
],
"chemical_system": "O-Sr-Te",
"density": 4.147340853419161,
"density_atomic": 0.04744328167204974,
"volume": 632.3339984652432,
"volume_molar": 12.693347820304396,
"formula_full": "Sr6 Te6 O18",
"formula_reduced": "SrTeO3",
"formula_anonymous": "ABC3",
"energy": -188.56173996,
"energy_per_atom": -6.2853913320000006,
"energy_above_hull": null,
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"energy_uncorrected": -176.19573996,
"band_gap": 3.1740000000000004,
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"updated_at": "2021-11-28T01:37:43.506000Z",
"spacegroup": 1
},
{
"id": "mp-1220999",
"created_at": "2022-09-04T14:46:39.590617Z",
"structure_string": "Na3 Nd3 F12\n1.0\n6.185214 0.000000 0.000000\n3.080405 6.514261 0.000000\n3.087377 2.218319 6.130712\nNa Nd F\n3 3 12\ndirect\n0.666032 0.488670 0.160306 Na\n0.662848 0.006823 0.679773 Na\n0.331223 0.422484 0.913217 Na\n0.001933 0.996560 0.000514 Nd\n0.997998 0.498846 0.503453 Nd\n0.334890 0.920146 0.411031 Nd\n0.361966 0.544741 0.499285 F\n0.364363 0.005812 0.035179 F\n0.593761 0.707527 0.656337 F\n0.596246 0.163317 0.197403 F\n0.043822 0.278854 0.316004 F\n0.046376 0.821313 0.771042 F\n0.255699 0.625717 0.129870 F\n0.277444 0.128315 0.626803 F\n0.981532 0.379312 0.883439 F\n0.974871 0.887361 0.385383 F\n0.754446 0.733726 0.233142 F\n0.754550 0.242476 0.745819 F\n",
"nsites": 18,
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"elements": [
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"Nd",
"F"
],
"chemical_system": "F-Na-Nd",
"density": 4.90510655739144,
"density_atomic": 0.07286881465003327,
"volume": 247.01925077893088,
"volume_molar": 8.264359436780342,
"formula_full": "Na3 Nd3 F12",
"formula_reduced": "NaNdF4",
"formula_anonymous": "ABC4",
"energy": -112.47130516,
"energy_per_atom": -6.248405842222223,
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"band_gap": 7.0629,
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"updated_at": "2021-11-28T01:37:49.334000Z",
"spacegroup": 1
},
{
"id": "mp-1080267",
"created_at": "2022-09-04T14:46:39.599901Z",
"structure_string": "Ce4 Se8\n1.0\n8.488831 0.000000 0.000000\n1.006514 8.808126 0.000000\n3.498770 3.871813 10.402558\nCe Se\n4 8\ndirect\n0.865870 0.699635 0.236111 Ce\n0.383083 0.716046 0.592709 Ce\n0.444020 0.631436 0.046329 Ce\n0.174223 0.280990 0.455444 Ce\n0.892494 0.387681 0.385924 Se\n0.159541 0.959356 0.598438 Se\n0.733961 0.737656 0.041868 Se\n0.406354 0.332275 0.227751 Se\n0.181159 0.811712 0.124911 Se\n0.656701 0.838921 0.397409 Se\n0.248326 0.464121 0.575330 Se\n0.468719 0.608631 0.815097 Se\n",
"nsites": 12,
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"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.5451082739448005,
"density_atomic": 0.015428002268618134,
"volume": 777.8064710561405,
"volume_molar": 39.03383377282453,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -68.65104619,
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"updated_at": "2021-11-28T01:37:45.434000Z",
"spacegroup": 1
},
{
"id": "mp-1173621",
"created_at": "2022-09-04T14:46:39.598420Z",
"structure_string": "Nd20 Mn20 O59\n1.0\n9.441100 0.000000 0.000000\n3.050691 10.748838 0.000000\n3.136601 2.892799 12.326659\nNd Mn O\n20 20 59\ndirect\n0.857807 0.891961 0.017939 Nd\n0.828256 0.419982 0.077841 Nd\n0.259615 0.491545 0.216650 Nd\n0.228923 0.021797 0.276889 Nd\n0.571075 0.178963 0.123161 Nd\n0.658901 0.091353 0.415806 Nd\n0.541024 0.708957 0.182417 Nd\n0.629796 0.622792 0.475632 Nd\n0.972212 0.779333 0.322439 Nd\n0.059909 0.689489 0.615941 Nd\n0.943009 0.308764 0.382736 Nd\n0.025202 0.218862 0.675947 Nd\n0.367489 0.382341 0.522889 Nd\n0.449303 0.300245 0.820269 Nd\n0.340985 0.907910 0.583316 Nd\n0.432368 0.821496 0.875309 Nd\n0.785792 0.962940 0.724651 Nd\n0.742180 0.506998 0.783426 Nd\n0.169316 0.580475 0.924259 Nd\n0.141425 0.108573 0.982741 Nd\n0.201026 0.800186 0.099259 Mn\n0.499953 0.500250 0.000523 Mn\n0.600172 0.399667 0.301510 Mn\n0.900190 0.099850 0.199528 Mn\n0.199413 0.299992 0.100741 Mn\n0.500762 0.001616 0.998440 Mn\n0.999823 0.998859 0.499215 Mn\n0.600253 0.900333 0.299251 Mn\n0.300842 0.701007 0.399068 Mn\n0.398913 0.601099 0.700430 Mn\n0.901134 0.599656 0.199791 Mn\n0.701925 0.305269 0.598723 Mn\n0.000680 0.501981 0.497948 Mn\n0.798616 0.198999 0.899308 Mn\n0.300765 0.199603 0.401351 Mn\n0.100013 0.899187 0.801838 Mn\n0.393242 0.099062 0.701908 Mn\n0.700715 0.799278 0.599084 Mn\n0.799137 0.697394 0.903267 Mn\n0.098550 0.400711 0.799893 Mn\n0.394296 0.857388 0.056283 O\n0.790710 0.659734 0.079353 O\n0.549975 0.499396 0.159291 O\n0.795675 0.454701 0.259257 O\n0.076827 0.470945 0.105095 O\n0.319660 0.632693 0.024387 O\n0.016505 0.232942 0.118183 O\n0.383540 0.366423 0.080320 O\n0.949130 0.100127 0.359726 O\n0.190817 0.259990 0.278900 O\n0.322020 0.129108 0.094251 O\n0.080999 0.967788 0.175566 O\n0.194164 0.054460 0.459902 O\n0.477331 0.071095 0.305327 O\n0.719582 0.232242 0.224417 O\n0.851083 0.100766 0.040539 O\n0.609182 0.940387 0.120942 O\n0.417208 0.833963 0.318579 O\n0.783784 0.966383 0.280632 O\n0.349370 0.699212 0.559891 O\n0.590185 0.860486 0.479825 O\n0.723040 0.729203 0.295000 O\n0.481272 0.567717 0.376402 O\n0.006194 0.744603 0.140679 O\n0.595378 0.653874 0.658695 O\n0.120333 0.833620 0.422987 O\n0.877088 0.673566 0.503980 O\n0.252228 0.701119 0.239514 O\n0.011028 0.540310 0.319187 O\n0.821786 0.438933 0.515168 O\n0.182899 0.568165 0.479205 O\n0.990392 0.460189 0.679185 O\n0.742667 0.295216 0.756880 O\n0.874192 0.157197 0.583631 O\n0.122092 0.327236 0.495925 O\n0.406655 0.343752 0.342003 O\n0.994420 0.255437 0.856016 O\n0.510957 0.427821 0.630000 O\n0.285101 0.276377 0.705550 O\n0.650077 0.299486 0.445678 O\n0.410763 0.139443 0.525734 O\n0.208445 0.030700 0.718857 O\n0.150410 0.899951 0.959194 O\n0.397041 0.065193 0.871779 O\n0.535944 0.931665 0.695937 O\n0.283779 0.768379 0.775121 O\n0.806099 0.943689 0.539753 O\n0.677384 0.869464 0.906171 O\n0.917034 0.031221 0.826188 O\n0.049183 0.896722 0.640143 O\n0.811457 0.738193 0.720250 O\n0.616625 0.633239 0.917739 O\n0.981555 0.767153 0.879821 O\n0.921672 0.527719 0.896108 O\n0.680729 0.367875 0.974681 O\n0.203343 0.546255 0.743365 O\n0.448136 0.502379 0.841844 O\n0.206773 0.341363 0.922152 O\n0.602307 0.147335 0.940696 O\n",
"nsites": 99,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 6.541118337171066,
"density_atomic": 0.07914175877356767,
"volume": 1250.9198877327037,
"volume_molar": 7.609308730716909,
"formula_full": "Nd20 Mn20 O59",
"formula_reduced": "Nd20Mn20O59",
"formula_anonymous": "A20B20C59",
"energy": -862.7119287899999,
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"spacegroup": 1
},
{
"id": "mp-1233369",
"created_at": "2022-09-04T14:46:39.754730Z",
"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.203422 -0.089619 -0.031371\n3.023141 5.199767 -0.010908\n9.146347 5.124801 14.783637\nMg V Zn O\n1 12 6 24\ndirect\n0.499274 0.004448 0.665543 Mg\n0.002232 0.497806 0.166982 V\n0.498621 0.498137 0.166774 V\n0.012070 0.489090 0.503842 V\n0.499182 0.002544 0.166522 V\n0.504500 0.500384 0.331944 V\n0.527905 0.493880 0.493407 V\n0.992407 0.503483 0.831721 V\n0.527998 0.000396 0.493184 V\n0.469809 0.001227 0.838762 V\n0.512402 0.503592 0.661790 V\n0.469936 0.513864 0.839248 V\n0.857952 0.879131 0.959095 V\n0.108376 0.126451 0.046718 Zn\n0.138385 0.120445 0.374255 Zn\n0.488688 0.500643 0.002565 Zn\n0.028291 0.146436 0.725910 Zn\n0.887823 0.872642 0.288803 Zn\n0.969498 0.834961 0.617988 Zn\n0.249094 0.248630 0.093457 O\n0.259682 0.258599 0.241209 O\n0.249884 0.721817 0.093095 O\n0.713011 0.254461 0.091539 O\n0.288865 0.734032 0.248501 O\n0.269396 0.256766 0.422110 O\n0.741601 0.281327 0.245009 O\n0.740802 0.742087 0.090836 O\n0.268343 0.709156 0.424206 O\n0.284493 0.240342 0.578515 O\n0.741058 0.737862 0.246483 O\n0.734048 0.260788 0.414733 O\n0.329707 0.739383 0.565707 O\n0.247961 0.265724 0.745539 O\n0.756585 0.248662 0.579823 O\n0.766630 0.730652 0.425138 O\n0.226852 0.284886 0.908296 O\n0.254403 0.754999 0.746254 O\n0.756758 0.756277 0.579833 O\n0.669523 0.278499 0.761970 O\n0.241883 0.743992 0.919316 O\n0.730720 0.750157 0.752023 O\n0.738196 0.276322 0.910184 O\n0.745149 0.745439 0.909023 O\n",
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"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.660929 0.000000 0.000000\n4.172027 7.699884 0.000000\n4.058943 2.742404 14.263830\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.302413 0.427295 0.319637 Li\n0.184209 0.151947 0.554882 Li\n0.683367 0.653821 0.055249 Li\n0.173331 0.059580 0.189483 Li\n0.210664 0.851270 0.825454 Li\n0.712887 0.351900 0.325139 Li\n0.261063 0.576076 0.631121 Li\n0.760265 0.076561 0.130420 Li\n0.804980 0.927524 0.818948 Li\n0.674328 0.558304 0.687758 Li\n0.367199 0.195744 0.981588 Li\n0.865378 0.693893 0.481584 Li\n0.284825 0.781907 0.074255 Mn\n0.031634 0.536931 0.820917 Mn\n0.786101 0.280191 0.573784 Mn\n0.978997 0.463428 0.175102 Mn\n0.473401 0.960960 0.679246 V\n0.530744 0.036900 0.321660 V\n0.218546 0.716413 0.424044 V\n0.717963 0.219625 0.923501 V\n0.013225 0.219203 0.734649 P\n0.514425 0.719382 0.235259 P\n0.022286 0.238955 0.022728 P\n0.096458 0.162652 0.375804 P\n0.407218 0.328692 0.125288 P\n0.476159 0.276748 0.478164 P\n0.521724 0.732204 0.523872 P\n0.597923 0.665321 0.875279 P\n0.905918 0.826217 0.626686 P\n0.974263 0.782422 0.977130 P\n0.486573 0.277644 0.762579 P\n0.985590 0.774312 0.261931 P\n0.022955 0.597746 0.238448 O\n0.455869 0.782679 0.135926 O\n0.400578 0.634313 0.309482 O\n0.010181 0.205267 0.474938 O\n0.298769 0.446828 0.470445 O\n0.360241 0.517890 0.125943 O\n0.239912 0.293969 0.143219 O\n0.265218 0.197973 0.351931 O\n0.204918 0.068684 0.724779 O\n0.704807 0.569733 0.225158 O\n0.203052 0.077106 0.037489 O\n0.153652 0.969108 0.370189 O\n0.102775 0.859824 0.189962 O\n0.015952 0.756309 0.535235 O\n0.123255 0.813328 0.997120 O\n0.428408 0.139026 0.555309 O\n0.515686 0.261356 0.032800 O\n0.026917 0.708488 0.704663 O\n0.048293 0.731731 0.878101 O\n0.624744 0.309880 0.496010 O\n0.923196 0.645732 0.051737 O\n0.032261 0.719029 0.362603 O\n0.528905 0.210897 0.201454 O\n0.549535 0.220666 0.379626 O\n0.523646 0.102321 0.738713 O\n0.492889 0.887365 0.259175 O\n0.438200 0.805553 0.616727 O\n0.937722 0.315397 0.116069 O\n0.956894 0.278298 0.635099 O\n0.469369 0.783907 0.802172 O\n0.068313 0.370186 0.939069 O\n0.383137 0.682596 0.508481 O\n0.967868 0.277875 0.304111 O\n0.563513 0.867061 0.441676 O\n0.880813 0.190796 0.009979 O\n0.901157 0.133027 0.809677 O\n0.507384 0.709027 0.973619 O\n0.797128 0.954446 0.971082 O\n0.864883 0.014097 0.627181 O\n0.295283 0.421870 0.758553 O\n0.793620 0.918023 0.259192 O\n0.736152 0.796619 0.644466 O\n0.764998 0.701387 0.852906 O\n0.704899 0.571671 0.536905 O\n0.652220 0.473773 0.868354 O\n0.605371 0.360822 0.690395 O\n0.530959 0.224244 0.863649 O\n0.992447 0.386884 0.756046 O\n",
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"structure_string": "Rb10 Al24 Cd7 Si24 O96\n1.0\n-17.822167 0.000000 0.000000\n-8.903820 -15.443424 0.000000\n-8.900810 -5.130481 14.581096\nRb Al Cd Si O\n10 24 7 24 96\ndirect\n0.740855 0.740701 0.272966 Rb\n0.589748 0.154733 0.588880 Rb\n0.156126 0.590716 0.587706 Rb\n0.591413 0.591396 0.157641 Rb\n0.250527 0.750504 0.250760 Rb\n0.750522 0.250303 0.251023 Rb\n0.160791 0.161682 0.587510 Rb\n0.590471 0.155229 0.163545 Rb\n0.155217 0.589455 0.163632 Rb\n0.249385 0.249552 0.250329 Rb\n0.607418 0.787973 0.963895 Al\n0.964903 0.608014 0.788560 Al\n0.788696 0.963321 0.607223 Al\n0.789036 0.138616 0.968962 Al\n0.139056 0.968809 0.789045 Al\n0.139120 0.602095 0.969526 Al\n0.214295 0.398197 0.860795 Al\n0.601883 0.137908 0.789035 Al\n0.970068 0.137272 0.602449 Al\n0.398902 0.027041 0.859341 Al\n0.139439 0.789582 0.601597 Al\n0.966543 0.789708 0.137191 Al\n0.026412 0.216146 0.860133 Al\n0.860023 0.215227 0.396169 Al\n0.605333 0.966163 0.138590 Al\n0.029413 0.857999 0.396839 Al\n0.396489 0.859706 0.214171 Al\n0.789236 0.604992 0.138793 Al\n0.858681 0.396919 0.030432 Al\n0.858254 0.029945 0.216103 Al\n0.215552 0.859541 0.029602 Al\n0.215858 0.028910 0.395427 Al\n0.029829 0.396291 0.214741 Al\n0.395870 0.214157 0.029738 Al\n0.998182 0.998961 0.007497 Cd\n0.994078 0.502012 0.002776 Cd\n0.502366 0.992746 0.002486 Cd\n0.999501 0.998833 0.494532 Cd\n0.167502 0.775458 0.777094 Cd\n0.779218 0.156762 0.780108 Cd\n0.215201 0.216080 0.854137 Cd\n0.789328 0.604158 0.963830 Si\n0.604900 0.964180 0.789205 Si\n0.964819 0.789135 0.604449 Si\n0.141920 0.788796 0.964861 Si\n0.966366 0.138583 0.789237 Si\n0.603603 0.140843 0.965999 Si\n0.140967 0.604691 0.788059 Si\n0.397004 0.210873 0.856467 Si\n0.142754 0.965751 0.603392 Si\n0.035365 0.399207 0.855266 Si\n0.788717 0.140162 0.603987 Si\n0.789721 0.964849 0.141256 Si\n0.210149 0.036462 0.856727 Si\n0.210911 0.854879 0.397631 Si\n0.964910 0.603827 0.141237 Si\n0.852996 0.036676 0.399845 Si\n0.603981 0.788856 0.141817 Si\n0.854337 0.398743 0.210919 Si\n0.399541 0.854122 0.036210 Si\n0.036997 0.853747 0.210370 Si\n0.855247 0.210328 0.036798 Si\n0.037398 0.210204 0.398059 Si\n0.399227 0.036964 0.210067 Si\n0.210221 0.397713 0.036888 Si\n0.686995 0.678541 0.983612 O\n0.410392 0.958417 0.969274 O\n0.971012 0.409079 0.958146 O\n0.777056 0.504911 0.001494 O\n0.632611 0.858573 0.851256 O\n0.852743 0.632115 0.858188 O\n0.505379 0.006481 0.774552 O\n0.958196 0.160532 0.969028 O\n0.160544 0.970965 0.957959 O\n0.679238 0.986338 0.687383 O\n0.987327 0.686754 0.678887 O\n0.217831 0.780709 0.995147 O\n0.858752 0.851018 0.633854 O\n0.155056 0.687703 0.975261 O\n0.682138 0.153653 0.975337 O\n0.000236 0.213350 0.779045 O\n0.003794 0.775417 0.505845 O\n0.957177 0.969027 0.409701 O\n0.506058 0.217757 0.996227 O\n0.854706 0.153042 0.849045 O\n0.157258 0.849075 0.852215 O\n0.979454 0.150076 0.687961 O\n0.160138 0.412670 0.969682 O\n0.157063 0.639408 0.849686 O\n0.640010 0.154620 0.854357 O\n0.410463 0.161111 0.957694 O\n0.154226 0.978412 0.680968 O\n0.318240 0.310309 0.844222 O\n0.036499 0.599080 0.840627 O\n0.594061 0.026797 0.843023 O\n0.850975 0.152418 0.641918 O\n0.157753 0.853903 0.640538 O\n0.216312 0.506060 0.777832 O\n0.495186 0.214493 0.775332 O\n0.968969 0.957519 0.163308 O\n0.776167 0.002977 0.214869 O\n0.218222 0.998196 0.505934 O\n0.156671 0.683092 0.687996 O\n0.688042 0.155397 0.682788 O\n0.146211 0.357888 0.849531 O\n0.356948 0.147010 0.849987 O\n0.017878 0.497860 0.775063 O\n0.841069 0.035788 0.597450 O\n0.027348 0.842544 0.595091 O\n0.028285 0.320222 0.841515 O\n0.309688 0.028243 0.843573 O\n0.851164 0.857025 0.157342 O\n0.779621 0.217852 0.506910 O\n0.218536 0.775554 0.496933 O\n0.145712 0.146656 0.849882 O\n0.687521 0.981590 0.150537 O\n0.981967 0.680248 0.149988 O\n0.969725 0.161621 0.412319 O\n0.161889 0.957520 0.411649 O\n0.004026 0.505793 0.214708 O\n0.633447 0.851428 0.158171 O\n0.857021 0.633472 0.158690 O\n0.311938 0.842369 0.321065 O\n0.841393 0.322093 0.312317 O\n0.774015 0.011948 0.499655 O\n0.211988 0.016256 0.776075 O\n0.025106 0.034012 0.842227 O\n0.505209 0.776914 0.216496 O\n0.775039 0.498131 0.216043 O\n0.845296 0.142951 0.368549 O\n0.144208 0.845942 0.367159 O\n0.411119 0.969918 0.162186 O\n0.957925 0.410496 0.162652 O\n0.679906 0.686612 0.156226 O\n0.838725 0.026710 0.322918 O\n0.597536 0.839625 0.036017 O\n0.365720 0.847381 0.142331 O\n0.846880 0.365683 0.144880 O\n0.841302 0.595358 0.026894 O\n0.026077 0.839374 0.311697 O\n0.846538 0.144318 0.142454 O\n0.143270 0.845730 0.143480 O\n0.498752 0.775571 0.010309 O\n0.037217 0.023470 0.598438 O\n0.011418 0.215520 0.498375 O\n0.012893 0.775125 0.212264 O\n0.322299 0.843508 0.022851 O\n0.845608 0.310832 0.022771 O\n0.143751 0.143682 0.368643 O\n0.776972 0.216889 0.008371 O\n0.026671 0.311274 0.321573 O\n0.322675 0.026240 0.311466 O\n0.842168 0.026187 0.035147 O\n0.036512 0.841623 0.022649 O\n0.499074 0.013134 0.214215 O\n0.145009 0.366329 0.142990 O\n0.367407 0.143657 0.144188 O\n0.217656 0.497020 0.009565 O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Rb",
"Al",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Rb-Si",
"density": 1.8615773276831362,
"density_atomic": 0.04011729136528531,
"volume": 4013.2320633022127,
"volume_molar": 15.01133440232991,
"formula_full": "Rb10 Al24 Cd7 Si24 O96",
"formula_reduced": "Rb10Al24Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1203.91713932,
"energy_per_atom": -7.477746206956521,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1137.96513932,
"band_gap": 2.2832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.335000Z",
"spacegroup": 1
}
]
}