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{
"id": "mp-1175640",
"created_at": "2022-09-04T14:39:34.742885Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.981045 0.000000 0.000000\n0.155409 5.920549 0.000000\n1.850161 0.255276 9.631131\nLi Mn Co O\n9 2 5 16\ndirect\n0.246651 0.997457 0.245003 Li\n0.249441 0.257575 0.753409 Li\n0.245192 0.501387 0.244983 Li\n0.750322 0.256762 0.245651 Li\n0.754808 0.498613 0.755017 Li\n0.750559 0.742425 0.246591 Li\n0.249678 0.743238 0.754349 Li\n0.753349 0.002543 0.754997 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.001744 0.251132 0.498770 Co\n0.998256 0.748868 0.501230 Co\n0.500000 0.500000 0.500000 Co\n0.499880 0.740320 0.999631 Co\n0.500120 0.259680 0.000369 Co\n0.134460 0.765140 0.112186 O\n0.136038 0.995491 0.615461 O\n0.139291 0.229412 0.108313 O\n0.635015 0.014655 0.111197 O\n0.638158 0.274171 0.615604 O\n0.604678 0.510857 0.112810 O\n0.140397 0.494647 0.615619 O\n0.639891 0.765205 0.617329 O\n0.360109 0.234795 0.382671 O\n0.395322 0.489143 0.887190 O\n0.361842 0.725829 0.384396 O\n0.859603 0.505353 0.384381 O\n0.860709 0.770588 0.891687 O\n0.863962 0.004509 0.384539 O\n0.364985 0.985345 0.888803 O\n0.865540 0.234860 0.887814 O\n",
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{
"id": "mp-1094387",
"created_at": "2022-09-04T14:39:44.396709Z",
"structure_string": "Mg1 Ti5\n1.0\n1.455134 5.476619 0.000000\n-1.455134 5.476619 0.000000\n0.000000 1.783148 6.776494\nMg Ti\n1 5\ndirect\n0.607900 0.607900 0.283113 Mg\n0.000170 0.000170 0.985969 Ti\n0.335555 0.335555 0.333910 Ti\n0.936453 0.936453 0.615394 Ti\n0.667935 0.667935 0.674388 Ti\n0.285321 0.285321 0.940560 Ti\n",
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"updated_at": "2021-11-28T01:34:35.018000Z",
"spacegroup": 8
},
{
"id": "mp-18207",
"created_at": "2022-09-04T14:39:27.523558Z",
"structure_string": "Sr4 Cr4 P8 O28\n1.0\n8.497906 0.000000 0.000000\n0.000000 5.475729 0.000000\n0.000000 5.406406 12.884398\nSr Cr P O\n4 4 8 28\ndirect\n0.171021 0.486054 0.225420 Sr\n0.671021 0.513946 0.274580 Sr\n0.828979 0.513946 0.774580 Sr\n0.328979 0.486054 0.725420 Sr\n0.138392 0.809575 0.895712 Cr\n0.861608 0.190425 0.104288 Cr\n0.638392 0.190425 0.604288 Cr\n0.361608 0.809575 0.395712 Cr\n0.288048 0.168566 0.519089 P\n0.788048 0.831434 0.980911 P\n0.711952 0.831434 0.480911 P\n0.211952 0.168566 0.019089 P\n0.971196 0.917533 0.327892 P\n0.528804 0.917533 0.827892 P\n0.028804 0.082467 0.672108 P\n0.471196 0.082467 0.172108 P\n0.290231 0.371613 0.407989 O\n0.790231 0.628387 0.092011 O\n0.709769 0.628387 0.592011 O\n0.209769 0.371613 0.907989 O\n0.173316 0.881541 0.032015 O\n0.673316 0.118459 0.467985 O\n0.826684 0.118459 0.967985 O\n0.326684 0.881541 0.532015 O\n0.442377 0.304347 0.210559 O\n0.942377 0.695653 0.289441 O\n0.557623 0.695653 0.789441 O\n0.057623 0.304347 0.710559 O\n0.391980 0.169139 0.057725 O\n0.891980 0.830861 0.442275 O\n0.608020 0.830861 0.942275 O\n0.108020 0.169139 0.557725 O\n0.355983 0.965223 0.844320 O\n0.855983 0.034777 0.655680 O\n0.644017 0.034777 0.155680 O\n0.144017 0.965223 0.344320 O\n0.392760 0.252417 0.591810 O\n0.892760 0.747583 0.908190 O\n0.399166 0.817481 0.242708 O\n0.107240 0.252417 0.091810 O\n0.100834 0.817481 0.742708 O\n0.600834 0.182519 0.757292 O\n0.899166 0.182519 0.257292 O\n0.607240 0.747583 0.408190 O\n",
"nsites": 44,
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.07338962619595953,
"volume": 599.5397753153078,
"volume_molar": 8.205711177653539,
"formula_full": "Sr4 Cr4 P8 O28",
"formula_reduced": "SrCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -354.57013327,
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},
{
"id": "mp-2367",
"created_at": "2022-09-04T14:39:45.931258Z",
"structure_string": "La1 C2\n1.0\n-1.969084 1.969084 3.294604\n1.969084 -1.969084 3.294604\n1.969084 1.969084 -3.294604\nLa C\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.598712 0.598712 0.000000 C\n0.401288 0.401288 0.000000 C\n",
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"elements": [
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"C"
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"volume": 51.09656428134838,
"volume_molar": 10.257023415155604,
"formula_full": "La1 C2",
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"energy": -23.87407566,
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"updated_at": "2021-11-28T01:34:35.016000Z",
"spacegroup": 139
},
{
"id": "mp-555823",
"created_at": "2022-09-04T14:39:22.994216Z",
"structure_string": "Si12 O24\n1.0\n6.442142 -11.158118 0.000000\n6.442142 11.158118 0.000000\n0.000000 0.000000 3.884577\nSi O\n12 24\ndirect\n0.570711 0.905040 0.845465 Si\n0.665671 0.570711 0.845465 Si\n0.905040 0.334329 0.845465 Si\n0.334329 0.429289 0.845465 Si\n0.665671 0.094960 0.154535 Si\n0.570711 0.665671 0.154535 Si\n0.334329 0.905040 0.154535 Si\n0.429289 0.094960 0.845465 Si\n0.094960 0.665671 0.845465 Si\n0.905040 0.570711 0.154535 Si\n0.429289 0.334329 0.154535 Si\n0.094960 0.429289 0.154535 Si\n0.000000 0.296244 0.000000 O\n0.703756 0.000000 0.000000 O\n0.296244 0.296244 0.000000 O\n0.556737 0.778369 0.000000 O\n0.401988 0.000000 0.500000 O\n0.443263 0.221631 0.000000 O\n0.778369 0.221631 0.000000 O\n0.880932 0.440466 0.000000 O\n0.559534 0.440466 0.000000 O\n0.221631 0.778369 0.000000 O\n0.000000 0.401988 0.500000 O\n0.598012 0.598012 0.500000 O\n0.296244 0.000000 0.000000 O\n0.221631 0.443263 0.000000 O\n0.598012 0.000000 0.500000 O\n0.559534 0.119068 0.000000 O\n0.401988 0.401988 0.500000 O\n0.703756 0.703756 0.000000 O\n0.440466 0.559534 0.000000 O\n0.000000 0.598012 0.500000 O\n0.440466 0.880932 0.000000 O\n0.778369 0.556737 0.000000 O\n0.119068 0.559534 0.000000 O\n0.000000 0.703756 0.000000 O\n",
"nsites": 36,
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"formula_full": "Si12 O24",
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},
{
"id": "mp-865601",
"created_at": "2022-09-04T14:39:41.364592Z",
"structure_string": "Lu2 Ru1 Rh1\n1.0\n0.000000 3.339463 3.339463\n3.339463 0.000000 3.339463\n3.339463 3.339463 0.000000\nLu Ru Rh\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Lu\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Rh\n",
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"formula_full": "Lu2 Ru1 Rh1",
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"updated_at": "2021-11-28T01:34:35.009000Z",
"spacegroup": 225
},
{
"id": "mp-504570",
"created_at": "2022-09-04T14:39:10.744926Z",
"structure_string": "K6 Fe2 O6\n1.0\n5.701251 3.603171 0.000000\n-5.701251 3.603171 0.000000\n0.000000 1.275822 6.486821\nK Fe O\n6 2 6\ndirect\n0.627650 0.627650 0.646150 K\n0.195856 0.804144 0.500000 K\n0.804144 0.195856 0.500000 K\n0.259565 0.740435 0.000000 K\n0.372350 0.372350 0.353850 K\n0.740435 0.259565 0.000000 K\n0.828323 0.828323 0.144479 Fe\n0.171677 0.171677 0.855521 Fe\n0.838773 0.568143 0.263581 O\n0.900694 0.900694 0.838670 O\n0.099306 0.099306 0.161330 O\n0.161227 0.431857 0.736419 O\n0.431857 0.161227 0.736419 O\n0.568143 0.838773 0.263581 O\n",
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{
"id": "mp-851082",
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"structure_string": "Mn15 Ni1 O32\n1.0\n5.811356 -5.835581 0.000000\n5.811356 5.835581 0.000000\n-0.048550 0.000000 8.235503\nMn Ni O\n15 1 32\ndirect\n0.999431 0.248792 0.248792 Mn\n0.000000 0.500000 0.500000 Mn\n0.000569 0.751208 0.751208 Mn\n0.750503 0.500000 0.249497 Mn\n0.750503 0.249497 0.500000 Mn\n0.751208 0.751208 0.000569 Mn\n0.751208 0.000569 0.751208 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.249497 0.750503 Mn\n0.500000 0.750503 0.249497 Mn\n0.500000 0.000000 0.500000 Mn\n0.248792 0.248792 0.999431 Mn\n0.249497 0.500000 0.750503 Mn\n0.248792 0.999431 0.248792 Mn\n0.249497 0.750503 0.500000 Mn\n0.000000 0.000000 0.000000 Ni\n0.013882 0.231332 0.013882 O\n0.013882 0.013882 0.231332 O\n0.014250 0.736099 0.514994 O\n0.014250 0.514994 0.736099 O\n0.985750 0.263901 0.485006 O\n0.985750 0.485006 0.263901 O\n0.986118 0.768668 0.986118 O\n0.986118 0.986118 0.768668 O\n0.764242 0.264236 0.264236 O\n0.765046 0.485094 0.485094 O\n0.764830 0.764830 0.764830 O\n0.768668 0.986118 0.986118 O\n0.735764 0.735764 0.235758 O\n0.736099 0.514994 0.014250 O\n0.735764 0.235758 0.735764 O\n0.736099 0.014250 0.514994 O\n0.514906 0.514906 0.234954 O\n0.514994 0.736099 0.014250 O\n0.514994 0.014250 0.736099 O\n0.514906 0.234954 0.514906 O\n0.485094 0.485094 0.765046 O\n0.485006 0.263901 0.985750 O\n0.485006 0.985750 0.263901 O\n0.485094 0.765046 0.485094 O\n0.263901 0.485006 0.985750 O\n0.264236 0.264236 0.764242 O\n0.263901 0.985750 0.485006 O\n0.264236 0.764242 0.264236 O\n0.231332 0.013882 0.013882 O\n0.235170 0.235170 0.235170 O\n0.234954 0.514906 0.514906 O\n0.235758 0.735764 0.735764 O\n",
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{
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"structure_string": "Cu2 Cl2 O4\n1.0\n1.838399 6.267193 0.000000\n-1.838399 6.267193 0.000000\n0.000000 2.202268 5.946885\nCu Cl O\n2 2 4\ndirect\n0.668411 0.668411 0.263773 Cu\n0.331589 0.331589 0.736227 Cu\n0.718857 0.718857 0.773265 Cl\n0.281143 0.281143 0.226735 Cl\n0.795520 0.143897 0.685780 O\n0.856103 0.204480 0.314220 O\n0.204480 0.856103 0.314220 O\n0.143897 0.795520 0.685780 O\n",
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{
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}