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{
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{
"id": "mp-1266421",
"created_at": "2022-09-04T14:41:58.703657Z",
"structure_string": "Si12 Bi18 O52\n1.0\n4.877413 8.457037 -0.003102\n-4.874585 8.455355 -0.001856\n-0.001905 -0.004209 14.137564\nSi Bi O\n12 18 52\ndirect\n0.021502 0.604213 0.374530 Si\n0.024017 0.601814 0.873343 Si\n0.625877 0.977281 0.625692 Si\n0.625822 0.975553 0.126606 Si\n0.398321 0.625704 0.127053 Si\n0.395890 0.626053 0.625150 Si\n0.604263 0.374266 0.374681 Si\n0.601956 0.374280 0.873369 Si\n0.374245 0.024131 0.873235 Si\n0.373775 0.022391 0.374304 Si\n0.976233 0.397958 0.127024 Si\n0.978218 0.395642 0.625172 Si\n0.243714 0.990190 0.626927 Bi\n0.240232 0.984907 0.126287 Bi\n0.225284 0.758712 0.873451 Bi\n0.236066 0.753082 0.373818 Bi\n0.012475 0.234630 0.373799 Bi\n0.015756 0.225372 0.873554 Bi\n0.666669 0.666790 0.759398 Bi\n0.333611 0.333510 0.979281 Bi\n0.333915 0.332736 0.529224 Bi\n0.666447 0.667398 0.019836 Bi\n0.666768 0.666877 0.471128 Bi\n0.334241 0.332322 0.239139 Bi\n0.983737 0.774606 0.126346 Bi\n0.988616 0.766112 0.626524 Bi\n0.765097 0.244118 0.626770 Bi\n0.773666 0.241037 0.126334 Bi\n0.759342 0.015430 0.873418 Bi\n0.752946 0.011118 0.373653 Bi\n0.073214 0.683214 0.786613 O\n0.086670 0.666260 0.284983 O\n0.094743 0.654620 0.465470 O\n0.089189 0.662347 0.964411 O\n0.317208 0.756363 0.214127 O\n0.332116 0.754385 0.714431 O\n0.344102 0.749693 0.533636 O\n0.335892 0.752413 0.036317 O\n0.519310 0.890014 0.633413 O\n0.498113 0.833541 0.873232 O\n0.475106 0.829925 0.377188 O\n0.527927 0.878962 0.119261 O\n0.109188 0.409525 0.367259 O\n0.121409 0.407130 0.880475 O\n0.308321 0.521874 0.622919 O\n0.166497 0.331777 0.127042 O\n0.332343 0.501528 0.127060 O\n0.748983 0.904287 0.534362 O\n0.755998 0.926781 0.213519 O\n0.753501 0.913118 0.715292 O\n0.170195 0.307614 0.623168 O\n0.751310 0.909957 0.035480 O\n0.410105 0.482569 0.367423 O\n0.407430 0.471406 0.880435 O\n0.001165 0.000828 0.878804 O\n0.999632 0.000158 0.627058 O\n0.006838 0.004308 0.373767 O\n0.999733 0.999884 0.121233 O\n0.592788 0.528824 0.118987 O\n0.590034 0.520403 0.633079 O\n0.248212 0.089347 0.964272 O\n0.829558 0.691722 0.376713 O\n0.246612 0.088890 0.284472 O\n0.243394 0.073733 0.786382 O\n0.249477 0.097099 0.465206 O\n0.668179 0.498344 0.873241 O\n0.833593 0.667861 0.873223 O\n0.693598 0.476891 0.377015 O\n0.878654 0.592251 0.119102 O\n0.889653 0.589531 0.633046 O\n0.471501 0.121198 0.880532 O\n0.522340 0.169542 0.623278 O\n0.501791 0.166264 0.126497 O\n0.481934 0.107926 0.367423 O\n0.662615 0.248599 0.964596 O\n0.653672 0.250818 0.465772 O\n0.664858 0.247328 0.284861 O\n0.683070 0.243483 0.786544 O\n0.912338 0.335114 0.036327 O\n0.906425 0.343900 0.533559 O\n0.913792 0.331691 0.714397 O\n0.926877 0.316618 0.214059 O\n",
"nsites": 82,
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"elements": [
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-O-Si",
"density": 7.0227854070585405,
"density_atomic": 0.07033486887877985,
"volume": 1165.8513239190745,
"volume_molar": 8.562098509601245,
"formula_full": "Si12 Bi18 O52",
"formula_reduced": "Si6Bi9O26",
"formula_anonymous": "A6B9C26",
"energy": -584.1770436400001,
"energy_per_atom": -7.124110288292684,
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"energy_uncorrected": -548.45304364,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:32.541000Z",
"spacegroup": 1
},
{
"id": "mp-15202",
"created_at": "2022-09-04T14:42:10.475813Z",
"structure_string": "Li12 Ca24 Mo8 N32 O6\n1.0\n10.720409 0.000000 -3.790237\n-5.360205 9.284147 -3.790237\n0.000000 0.000000 11.370711\nLi Ca Mo N O\n12 24 8 32 6\ndirect\n0.250000 0.275180 0.025181 Li\n0.250000 0.974820 0.724819 Li\n0.775181 0.750000 0.525181 Li\n0.525181 0.775180 0.750000 Li\n0.724819 0.250000 0.974820 Li\n0.974820 0.724819 0.250000 Li\n0.750000 0.224819 0.474819 Li\n0.224820 0.474820 0.750000 Li\n0.275181 0.025181 0.250000 Li\n0.025181 0.250000 0.275181 Li\n0.474819 0.750000 0.224820 Li\n0.750001 0.525181 0.775181 Li\n0.595011 0.538450 0.208227 Ca\n0.961551 0.556562 0.669777 Ca\n0.291773 0.830223 0.386785 Ca\n0.904988 0.113215 0.943438 Ca\n0.113216 0.943438 0.904988 Ca\n0.943437 0.904988 0.113215 Ca\n0.095012 0.708227 0.038450 Ca\n0.169778 0.056563 0.461551 Ca\n0.330222 0.791773 0.886785 Ca\n0.443438 0.613215 0.404988 Ca\n0.613215 0.404988 0.443438 Ca\n0.038450 0.095012 0.708227 Ca\n0.056562 0.461551 0.169777 Ca\n0.886785 0.330223 0.791773 Ca\n0.708228 0.038450 0.095012 Ca\n0.461550 0.169778 0.056563 Ca\n0.791773 0.886784 0.330223 Ca\n0.669778 0.961551 0.556562 Ca\n0.830223 0.386785 0.291773 Ca\n0.386785 0.291773 0.830223 Ca\n0.538449 0.208227 0.595012 Ca\n0.208227 0.595011 0.538449 Ca\n0.556562 0.669778 0.961551 Ca\n0.404988 0.443438 0.613216 Ca\n0.275802 0.275802 0.275802 Mo\n0.724198 0.500000 0.000000 Mo\n0.500000 0.000000 0.724199 Mo\n0.000000 0.724198 0.500000 Mo\n0.500000 0.000000 0.224199 Mo\n0.000000 0.224199 0.500000 Mo\n0.224198 0.500000 0.000000 Mo\n0.775802 0.775802 0.775802 Mo\n0.110734 0.110734 0.110734 N\n0.889266 0.500000 0.000000 N\n0.500000 0.000000 0.889267 N\n0.000001 0.889267 0.500000 N\n0.500000 0.000000 0.389267 N\n0.000000 0.389267 0.500000 N\n0.389266 0.500000 0.000000 N\n0.610733 0.610734 0.610734 N\n0.418333 0.367120 0.234770 N\n0.132881 0.551213 0.867650 N\n0.265230 0.632349 0.183562 N\n0.081667 0.316437 0.948787 N\n0.316437 0.948786 0.081667 N\n0.948787 0.081668 0.316437 N\n0.918332 0.734770 0.867119 N\n0.367651 0.051213 0.632881 N\n0.132350 0.765230 0.683563 N\n0.448786 0.816437 0.581667 N\n0.816437 0.581667 0.448787 N\n0.867120 0.918333 0.734770 N\n0.051213 0.632881 0.367650 N\n0.683563 0.132349 0.765230 N\n0.734770 0.867120 0.918333 N\n0.632880 0.367650 0.051213 N\n0.765230 0.683563 0.132350 N\n0.867651 0.132881 0.551214 N\n0.632350 0.183563 0.265230 N\n0.183563 0.265231 0.632349 N\n0.367119 0.234769 0.418333 N\n0.234770 0.418332 0.367119 N\n0.551213 0.867650 0.132880 N\n0.581667 0.448786 0.816437 N\n0.125000 0.875000 0.250000 O\n0.625000 0.750000 0.375000 O\n0.875000 0.250000 0.125000 O\n0.250000 0.125000 0.874999 O\n0.750000 0.375000 0.625000 O\n0.375000 0.624999 0.750000 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Li",
"Ca",
"Mo",
"N",
"O"
],
"chemical_system": "Ca-Li-Mo-N-O",
"density": 3.4581857050178564,
"density_atomic": 0.07245575194772422,
"volume": 1131.7251949736415,
"volume_molar": 8.311473689963066,
"formula_full": "Li12 Ca24 Mo8 N32 O6",
"formula_reduced": "Li6Ca12Mo4N16O3",
"formula_anonymous": "A3B4C6D12E16",
"energy": -556.18713056,
"energy_per_atom": -6.782769884878049,
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"band_gap": 2.3083000000000005,
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"updated_at": "2021-11-28T01:35:39.043000Z",
"spacegroup": 220
},
{
"id": "mp-1217867",
"created_at": "2022-09-04T14:47:26.220757Z",
"structure_string": "Tb9 Ni24 Sn49\n1.0\n5.964836 8.438119 0.000000\n-5.964836 8.438119 0.000000\n0.000000 0.046310 17.037575\nTb Ni Sn\n9 24 49\ndirect\n0.750590 0.249694 0.749972 Tb\n0.249410 0.750306 0.250028 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.249694 0.750590 0.749972 Tb\n0.750306 0.249410 0.250028 Tb\n0.000000 0.000000 0.000000 Tb\n0.741239 0.096889 0.580212 Ni\n0.241379 0.598792 0.079686 Ni\n0.758621 0.401208 0.920314 Ni\n0.258761 0.903111 0.419788 Ni\n0.096889 0.741239 0.580212 Ni\n0.598792 0.241379 0.079686 Ni\n0.401208 0.758621 0.920314 Ni\n0.903111 0.258761 0.419788 Ni\n0.678951 0.000021 0.839670 Ni\n0.178385 0.501634 0.339308 Ni\n0.821615 0.498366 0.660692 Ni\n0.321049 0.999979 0.160330 Ni\n0.498366 0.821615 0.660692 Ni\n0.999979 0.321049 0.160330 Ni\n0.000021 0.678951 0.839670 Ni\n0.501634 0.178385 0.339308 Ni\n0.240108 0.240108 0.920473 Ni\n0.740778 0.740778 0.420714 Ni\n0.259222 0.259222 0.579286 Ni\n0.759892 0.759892 0.079527 Ni\n0.419708 0.419708 0.741009 Ni\n0.919493 0.919493 0.239848 Ni\n0.080507 0.080507 0.760152 Ni\n0.580292 0.580292 0.258991 Ni\n0.504900 0.250841 0.622708 Sn\n0.003258 0.741336 0.128121 Sn\n0.996742 0.258664 0.871879 Sn\n0.495100 0.749159 0.377292 Sn\n0.250841 0.504900 0.622708 Sn\n0.741336 0.003258 0.128121 Sn\n0.258664 0.996742 0.871879 Sn\n0.749159 0.495100 0.377292 Sn\n0.681459 0.187549 0.935079 Sn\n0.191099 0.682137 0.436529 Sn\n0.808901 0.317863 0.563471 Sn\n0.318541 0.812451 0.064921 Sn\n0.317863 0.808901 0.563471 Sn\n0.812451 0.318541 0.064921 Sn\n0.187549 0.681459 0.935079 Sn\n0.682137 0.191099 0.436529 Sn\n0.684469 0.684469 0.558387 Sn\n0.192472 0.192472 0.061392 Sn\n0.807528 0.807528 0.938608 Sn\n0.315531 0.315531 0.441613 Sn\n0.559444 0.559444 0.686640 Sn\n0.061790 0.061790 0.192594 Sn\n0.938210 0.938210 0.807406 Sn\n0.440556 0.440556 0.313360 Sn\n0.811667 0.556122 0.814703 Sn\n0.312639 0.057605 0.315885 Sn\n0.687361 0.942395 0.684115 Sn\n0.188332 0.443878 0.185297 Sn\n0.556122 0.811667 0.814703 Sn\n0.057605 0.312639 0.315885 Sn\n0.942395 0.687361 0.684115 Sn\n0.443878 0.188333 0.185297 Sn\n0.056063 0.316614 0.685412 Sn\n0.555629 0.817557 0.187918 Sn\n0.444371 0.182443 0.812082 Sn\n0.943937 0.683386 0.314588 Sn\n0.182443 0.444371 0.812082 Sn\n0.683386 0.943937 0.314588 Sn\n0.316614 0.056063 0.685412 Sn\n0.817557 0.555629 0.187918 Sn\n0.129431 0.129431 0.501819 Sn\n0.628224 0.628224 0.002342 Sn\n0.371776 0.371776 0.997658 Sn\n0.870569 0.870569 0.498181 Sn\n0.001628 0.001628 0.629793 Sn\n0.500881 0.500881 0.130772 Sn\n0.499119 0.499119 0.869228 Sn\n0.998372 0.998372 0.370207 Sn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Tb",
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn-Tb",
"density": 8.380546912603492,
"density_atomic": 0.047811450866755534,
"volume": 1715.0703129366148,
"volume_molar": 12.59560346073359,
"formula_full": "Tb9 Ni24 Sn49",
"formula_reduced": "Tb9Ni24Sn49",
"formula_anonymous": "A9B24C49",
"energy": -404.38713168,
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"updated_at": "2021-11-28T01:38:11.652000Z",
"spacegroup": 12
},
{
"id": "mp-745203",
"created_at": "2022-09-04T14:43:08.716607Z",
"structure_string": "Li9 Mg12 Fe1 P12 O48\n1.0\n8.171303 0.000000 0.000000\n-0.495542 11.307654 0.000000\n-0.876114 -4.218345 11.920812\nLi Mg Fe P O\n9 12 1 12 48\ndirect\n0.021561 0.927703 0.021141 Li\n0.467935 0.995217 0.077701 Li\n0.962964 0.755944 0.691370 Li\n0.572520 0.618364 0.530030 Li\n0.343726 0.172549 0.778769 Li\n0.021168 0.172021 0.642751 Li\n0.477831 0.317561 0.343052 Li\n0.537044 0.525354 0.952312 Li\n0.062429 0.507454 0.153402 Li\n0.780416 0.703179 0.069355 Mg\n0.275474 0.682359 0.807451 Mg\n0.756112 0.024012 0.871003 Mg\n0.705836 0.309481 0.745850 Mg\n0.196906 0.932330 0.585314 Mg\n0.067415 0.408302 0.359574 Mg\n0.071167 0.458869 0.630718 Mg\n0.687761 0.104452 0.436457 Mg\n0.448405 0.769580 0.209694 Mg\n0.115144 0.182283 0.014951 Mg\n0.797786 0.126735 0.151552 Mg\n0.204519 0.428009 0.930140 Mg\n0.935160 0.733948 0.336187 Fe\n0.156299 0.704696 0.006806 P\n0.760844 0.354104 0.490698 P\n0.439515 0.344658 0.102276 P\n0.313175 0.374822 0.724242 P\n0.799887 0.978117 0.638565 P\n0.750469 0.938219 0.237813 P\n0.347707 0.980094 0.840139 P\n0.275140 0.113940 0.431242 P\n0.744986 0.502607 0.256131 P\n0.661837 0.731740 0.817634 P\n0.252808 0.670089 0.394925 P\n0.828964 0.320654 0.951079 P\n0.553687 0.665582 0.086960 O\n0.981703 0.754197 0.012813 O\n0.679766 0.662570 0.898072 O\n0.241975 0.866051 0.841265 O\n0.183295 0.294673 0.772004 O\n0.510768 0.699661 0.736806 O\n0.083980 0.629927 0.707468 O\n0.860908 0.386219 0.183249 O\n0.177401 0.240365 0.439127 O\n0.916048 0.078317 0.012189 O\n0.524721 0.979421 0.896425 O\n0.767570 0.430910 0.916230 O\n0.794522 0.827750 0.816459 O\n0.469504 0.296757 0.722157 O\n0.912267 0.348736 0.680664 O\n0.270863 0.104678 0.905678 O\n0.762470 0.403028 0.635897 O\n0.357723 0.986820 0.718742 O\n0.993110 0.977132 0.656458 O\n0.344010 0.635328 0.486170 O\n0.206460 0.078344 0.528294 O\n0.261239 0.328883 0.394869 O\n0.937443 0.416182 0.485563 O\n0.776737 0.198745 0.847108 O\n0.257942 0.818688 0.123397 O\n0.786015 0.733352 0.557825 O\n0.359056 0.703908 0.314404 O\n0.771022 0.080229 0.578180 O\n0.626318 0.434685 0.465483 O\n0.458613 0.149522 0.437809 O\n0.138636 0.785259 0.445976 O\n0.113606 0.564724 0.323022 O\n0.830046 0.072751 0.301606 O\n0.870450 0.834347 0.236057 O\n0.547825 0.446076 0.205421 O\n0.548308 0.224022 0.070974 O\n0.152979 0.587509 0.049091 O\n0.600390 0.922370 0.301992 O\n0.246389 0.942511 0.109768 O\n0.742312 0.843961 0.527592 O\n0.344592 0.502525 0.832427 O\n0.904072 0.296099 0.242108 O\n0.557947 0.176054 0.169344 O\n0.812864 0.591691 0.192887 O\n0.703138 0.931571 0.115413 O\n0.275271 0.314957 0.141221 O\n0.020930 0.333435 0.981731 O\n0.422196 0.383366 0.998612 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
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"Mg",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mg-O-P",
"density": 2.3361866855638826,
"density_atomic": 0.07444648331506648,
"volume": 1101.4623706665382,
"volume_molar": 8.08922126585023,
"formula_full": "Li9 Mg12 Fe1 P12 O48",
"formula_reduced": "Li9Mg12Fe(PO4)12",
"formula_anonymous": "AB9C12D12E48",
"energy": -512.05471379,
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"updated_at": "2021-11-28T01:36:00.334000Z",
"spacegroup": 1
},
{
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