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{
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{
"id": "mp-1290856",
"created_at": "2022-09-04T14:48:05.517970Z",
"structure_string": "Co6 Te2 O16\n1.0\n-5.317933 -1.646912 2.535074\n-1.969785 -9.893751 -2.486129\n5.313963 -1.513738 2.601825\nCo Te O\n6 2 16\ndirect\n0.995222 0.750302 0.747456 Co\n0.508107 0.500669 0.011447 Co\n0.498056 0.998224 0.494250 Co\n0.504934 0.250079 0.750506 Co\n0.493494 0.749317 0.249225 Co\n0.004835 0.250599 0.247880 Co\n0.998168 0.999986 0.988329 Te\n0.004204 0.499151 0.514957 Te\n0.288586 0.138979 0.586182 O\n0.266940 0.645284 0.080611 O\n0.720735 0.360677 0.910633 O\n0.717202 0.855590 0.414632 O\n0.795172 0.628861 0.639802 O\n0.755047 0.131293 0.081400 O\n0.243756 0.879424 0.323172 O\n0.274037 0.374104 0.849462 O\n0.766139 0.884285 0.840568 O\n0.777240 0.387765 0.373046 O\n0.218557 0.621913 0.647210 O\n0.238525 0.106774 0.142326 O\n0.744480 0.618117 0.173243 O\n0.737498 0.127337 0.656575 O\n0.200459 0.869911 0.859105 O\n0.248607 0.371358 0.417981 O\n",
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},
{
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"structure_string": "Co6 Te2 Mo12 O84\n1.0\n7.848480 -8.755132 0.000000\n7.848480 8.755132 0.000000\n-1.918041 0.000000 11.600521\nCo Te Mo O\n6 2 12 84\ndirect\n0.750000 0.921349 0.578651 Co\n0.578651 0.750000 0.921349 Co\n0.921349 0.578651 0.750000 Co\n0.078651 0.421349 0.250000 Co\n0.250000 0.078651 0.421349 Co\n0.421349 0.250000 0.078651 Co\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.822413 0.204076 0.965017 Mo\n0.965017 0.822413 0.204076 Mo\n0.204076 0.965017 0.822413 Mo\n0.465017 0.704076 0.322413 Mo\n0.322413 0.465017 0.704076 Mo\n0.704076 0.322413 0.465017 Mo\n0.177587 0.795924 0.034983 Mo\n0.034983 0.177587 0.795924 Mo\n0.795924 0.034983 0.177587 Mo\n0.534983 0.295924 0.677587 Mo\n0.677587 0.534983 0.295924 Mo\n0.295924 0.677587 0.534983 Mo\n0.833322 0.007345 0.989694 O\n0.989694 0.833322 0.007345 O\n0.007345 0.989694 0.833322 O\n0.489694 0.507345 0.333322 O\n0.333322 0.489694 0.507345 O\n0.507345 0.333322 0.489694 O\n0.166678 0.992655 0.010306 O\n0.010306 0.166678 0.992655 O\n0.992655 0.010306 0.166678 O\n0.510306 0.492655 0.666678 O\n0.666678 0.510306 0.492655 O\n0.492655 0.666678 0.510306 O\n0.870003 0.165424 0.812624 O\n0.812624 0.870003 0.165424 O\n0.165424 0.812624 0.870003 O\n0.312624 0.665424 0.370003 O\n0.370003 0.312624 0.665424 O\n0.665424 0.370003 0.312624 O\n0.129997 0.834576 0.187376 O\n0.187376 0.129997 0.834576 O\n0.834576 0.187376 0.129997 O\n0.687376 0.334576 0.629997 O\n0.629997 0.687376 0.334576 O\n0.334576 0.629997 0.687376 O\n0.673251 0.165959 0.927252 O\n0.927252 0.673251 0.165959 O\n0.165959 0.927252 0.673251 O\n0.427252 0.665959 0.173251 O\n0.173251 0.427252 0.665959 O\n0.665959 0.173251 0.427252 O\n0.326749 0.834041 0.072748 O\n0.072748 0.326749 0.834041 O\n0.834041 0.072748 0.326749 O\n0.572748 0.334041 0.826749 O\n0.826749 0.572748 0.334041 O\n0.334041 0.826749 0.572748 O\n0.844687 0.354504 0.976821 O\n0.976821 0.844687 0.354504 O\n0.354504 0.976821 0.844687 O\n0.476821 0.854504 0.344687 O\n0.344687 0.476821 0.854504 O\n0.854504 0.344687 0.476821 O\n0.155313 0.645496 0.023179 O\n0.023179 0.155313 0.645496 O\n0.645496 0.023179 0.155313 O\n0.523179 0.145496 0.655313 O\n0.655313 0.523179 0.145496 O\n0.145496 0.655313 0.523179 O\n0.652030 0.821634 0.643192 O\n0.643192 0.652030 0.821634 O\n0.821634 0.643192 0.652030 O\n0.143192 0.321634 0.152030 O\n0.152030 0.143192 0.321634 O\n0.321634 0.152030 0.143192 O\n0.347970 0.178366 0.356808 O\n0.356808 0.347970 0.178366 O\n0.178366 0.356808 0.347970 O\n0.856808 0.678366 0.847970 O\n0.847970 0.856808 0.678366 O\n0.678366 0.847970 0.856808 O\n0.802581 0.814274 0.485578 O\n0.485578 0.802581 0.814274 O\n0.814274 0.485578 0.802581 O\n0.985578 0.314274 0.302581 O\n0.302581 0.985578 0.314274 O\n0.314274 0.302581 0.985578 O\n0.197419 0.185726 0.514422 O\n0.514422 0.197419 0.185726 O\n0.185726 0.514422 0.197419 O\n0.014422 0.685726 0.697419 O\n0.697419 0.014422 0.685726 O\n0.685726 0.697419 0.014422 O\n0.649869 0.969556 0.478693 O\n0.478693 0.649869 0.969556 O\n0.969556 0.478693 0.649869 O\n0.978693 0.469556 0.149869 O\n0.149869 0.978693 0.469556 O\n0.469556 0.149869 0.978693 O\n0.350131 0.030444 0.521307 O\n0.521307 0.350131 0.030444 O\n0.030444 0.521307 0.350131 O\n0.021307 0.530444 0.850131 O\n0.850131 0.021307 0.530444 O\n0.530444 0.850131 0.021307 O\n",
"nsites": 104,
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"elements": [
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],
"chemical_system": "Co-Mo-O-Te",
"density": 3.233099652677231,
"density_atomic": 0.0652345385784172,
"volume": 1594.2474993516444,
"volume_molar": 9.231521968628472,
"formula_full": "Co6 Te2 Mo12 O84",
"formula_reduced": "Co3Te(MoO7)6",
"formula_anonymous": "AB3C6D42",
"energy": -660.5042500100001,
"energy_per_atom": -6.351002403942308,
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"updated_at": "2021-11-28T01:34:57.937000Z",
"spacegroup": 167
},
{
"id": "mp-771769",
"created_at": "2022-09-04T14:48:14.204949Z",
"structure_string": "Co6 Sn2 O16\n1.0\n2.837738 -4.915107 0.000000\n2.837738 4.915107 0.000000\n0.000000 0.000000 9.391170\nCo Sn O\n6 2 16\ndirect\n0.167531 0.832469 0.212811 Co\n0.167531 0.335061 0.212811 Co\n0.664939 0.832469 0.212811 Co\n0.335061 0.167531 0.712811 Co\n0.832469 0.664939 0.712811 Co\n0.832469 0.167531 0.712811 Co\n0.333333 0.666667 0.491473 Sn\n0.666667 0.333333 0.991473 Sn\n0.156528 0.843472 0.609077 O\n0.032091 0.516046 0.325341 O\n0.333333 0.666667 0.109012 O\n0.000000 0.000000 0.315973 O\n0.000000 0.000000 0.815973 O\n0.156528 0.313055 0.609077 O\n0.483954 0.967909 0.325341 O\n0.483954 0.516046 0.325341 O\n0.313055 0.156528 0.109077 O\n0.686945 0.843472 0.609077 O\n0.516046 0.483954 0.825341 O\n0.516046 0.032091 0.825341 O\n0.666667 0.333333 0.609012 O\n0.843472 0.686945 0.109077 O\n0.967909 0.483954 0.825341 O\n0.843472 0.156528 0.109077 O\n",
"nsites": 24,
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"elements": [
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"density": 5.368864511580328,
"density_atomic": 0.09161282412791247,
"volume": 261.9720571706261,
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"formula_full": "Co6 Sn2 O16",
"formula_reduced": "Co3SnO8",
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"energy": -160.4723641,
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{
"id": "mp-563000",
"created_at": "2022-09-04T14:44:00.160435Z",
"structure_string": "Co6 Sn2 C24 Br2 O24\n1.0\n5.249584 -9.092546 0.000000\n5.249584 9.092546 0.000000\n0.000000 0.000000 12.286098\nCo Sn C Br O\n6 2 24 2 24\ndirect\n0.113133 0.403211 0.942371 Co\n0.886867 0.596789 0.442371 Co\n0.403211 0.290077 0.442371 Co\n0.290077 0.886867 0.942371 Co\n0.709923 0.113133 0.442371 Co\n0.596789 0.709923 0.942371 Co\n0.666667 0.333333 0.497171 Sn\n0.333333 0.666667 0.997171 Sn\n0.167977 0.831559 0.055074 C\n0.663582 0.832023 0.055074 C\n0.772726 0.746428 0.901606 C\n0.992421 0.471764 0.971608 C\n0.973702 0.227274 0.901606 C\n0.208300 0.439805 0.816725 C\n0.227274 0.253572 0.401606 C\n0.479343 0.007579 0.971608 C\n0.768495 0.208300 0.316725 C\n0.832023 0.168441 0.555074 C\n0.831559 0.663582 0.555074 C\n0.168441 0.336418 0.055074 C\n0.746428 0.973702 0.401606 C\n0.439805 0.231505 0.316725 C\n0.026298 0.772726 0.401606 C\n0.336418 0.167977 0.555074 C\n0.520657 0.992421 0.471608 C\n0.528236 0.520657 0.971608 C\n0.791700 0.560195 0.316725 C\n0.231505 0.791700 0.816725 C\n0.007579 0.528236 0.471608 C\n0.253572 0.026298 0.901606 C\n0.471764 0.479343 0.471608 C\n0.560195 0.768495 0.816725 C\n0.333333 0.666667 0.206690 Br\n0.666667 0.333333 0.706690 Br\n0.735805 0.547469 0.232919 O\n0.399668 0.904400 0.489269 O\n0.547469 0.811665 0.732919 O\n0.720648 0.913878 0.125993 O\n0.600332 0.095600 0.989269 O\n0.884164 0.110702 0.875415 O\n0.226538 0.115836 0.875415 O\n0.279352 0.086122 0.625993 O\n0.095600 0.495268 0.489269 O\n0.773462 0.884164 0.375415 O\n0.264195 0.452531 0.732919 O\n0.889298 0.773462 0.875415 O\n0.110702 0.226538 0.375415 O\n0.904400 0.504732 0.989269 O\n0.452531 0.188335 0.232919 O\n0.913878 0.193230 0.625993 O\n0.115836 0.889298 0.375415 O\n0.495268 0.399668 0.989269 O\n0.188335 0.735805 0.732919 O\n0.811665 0.264195 0.232919 O\n0.193230 0.279352 0.125993 O\n0.086122 0.806770 0.125993 O\n0.504732 0.600332 0.489269 O\n0.806770 0.720648 0.625993 O\n",
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"formula_full": "Co6 Sn2 C24 Br2 O24",
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{
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"structure_string": "Co6 Sn2\n1.0\n2.659692 -4.606721 0.000000\n2.659692 4.606721 0.000000\n0.000000 0.000000 4.231248\nCo Sn\n6 2\ndirect\n0.157988 0.315977 0.250000 Co\n0.684023 0.842012 0.250000 Co\n0.157988 0.842012 0.250000 Co\n0.842012 0.684023 0.750000 Co\n0.315977 0.157988 0.750000 Co\n0.842012 0.157988 0.750000 Co\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n",
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"formula_full": "Co6 Sn2",
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{
"id": "mp-1226069",
"created_at": "2022-09-04T14:46:08.214617Z",
"structure_string": "Co6 Si2 Mo4\n1.0\n2.384398 -4.129898 0.000000\n2.384398 4.129898 0.000000\n0.000000 0.000000 7.400460\nCo Si Mo\n6 2 4\ndirect\n0.828714 0.171286 0.250000 Co\n0.828714 0.657428 0.250000 Co\n0.342572 0.171286 0.250000 Co\n0.171286 0.828714 0.750000 Co\n0.171286 0.342572 0.750000 Co\n0.657428 0.828714 0.750000 Co\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.432656 Mo\n0.666667 0.333333 0.567344 Mo\n0.666667 0.333333 0.932656 Mo\n0.333333 0.666667 0.067344 Mo\n",
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"formula_full": "Co6 Si2 Mo4",
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{
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"structure_string": "Co6 Si2\n1.0\n2.488235 -4.309750 0.000000\n2.488235 4.309750 0.000000\n0.000000 0.000000 3.972794\nCo Si\n6 2\ndirect\n0.832528 0.167472 0.250000 Co\n0.832528 0.665056 0.250000 Co\n0.334944 0.167472 0.250000 Co\n0.167472 0.832528 0.750000 Co\n0.167472 0.334944 0.750000 Co\n0.665056 0.832528 0.750000 Co\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n",
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{
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"structure_string": "Co6 Si12 N22\n1.0\n9.554809 0.000000 0.000000\n0.000000 9.554809 0.000000\n0.000000 0.000000 4.858713\nCo Si N\n6 12 22\ndirect\n0.341370 0.841370 0.914729 Co\n0.658630 0.158630 0.914729 Co\n0.158630 0.341370 0.914729 Co\n0.841370 0.658630 0.914729 Co\n0.500000 0.500000 0.963417 Co\n0.000000 0.000000 0.963417 Co\n0.428107 0.285680 0.538247 Si\n0.571893 0.714320 0.538247 Si\n0.071893 0.785680 0.538247 Si\n0.928107 0.214320 0.538247 Si\n0.285680 0.571893 0.538247 Si\n0.714320 0.428107 0.538247 Si\n0.785680 0.928107 0.538247 Si\n0.214320 0.071893 0.538247 Si\n0.875342 0.375342 0.044223 Si\n0.124658 0.624658 0.044223 Si\n0.624658 0.875342 0.044223 Si\n0.375342 0.124658 0.044223 Si\n0.318480 0.411302 0.684883 N\n0.681520 0.588698 0.684883 N\n0.181520 0.911302 0.684883 N\n0.818480 0.088698 0.684883 N\n0.411302 0.681520 0.684883 N\n0.588698 0.318480 0.684883 N\n0.911302 0.818480 0.684883 N\n0.088698 0.181520 0.684883 N\n0.432695 0.280741 0.183573 N\n0.567305 0.719259 0.183573 N\n0.067305 0.780741 0.183573 N\n0.932695 0.219259 0.183573 N\n0.280741 0.567305 0.183573 N\n0.719259 0.432695 0.183573 N\n0.780741 0.932695 0.183573 N\n0.219259 0.067305 0.183573 N\n0.866391 0.366391 0.683816 N\n0.133609 0.633609 0.683816 N\n0.633609 0.866391 0.683816 N\n0.366391 0.133609 0.683816 N\n0.500000 0.000000 0.092776 N\n0.000000 0.500000 0.092776 N\n",
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