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{
"id": "mp-1220773",
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"structure_string": "Ni43 Ge3 B12\n1.0\n12.270521 -3.699443 0.000000\n12.270521 3.699443 0.000000\n11.155175 0.000000 6.309805\nNi Ge B\n43 3 12\ndirect\n0.002259 0.661729 0.336712 Ni\n0.499871 0.163425 0.836653 Ni\n0.169433 0.829088 0.169433 Ni\n0.668176 0.332040 0.668176 Ni\n0.336712 0.661729 0.002259 Ni\n0.836653 0.163425 0.499871 Ni\n0.829088 0.169433 0.169433 Ni\n0.332040 0.668176 0.668176 Ni\n0.661729 0.002259 0.336712 Ni\n0.163425 0.499871 0.836653 Ni\n0.163425 0.836653 0.499871 Ni\n0.661729 0.336712 0.002259 Ni\n0.666473 0.332066 0.332066 Ni\n0.168354 0.831667 0.831667 Ni\n0.332066 0.666473 0.332066 Ni\n0.831667 0.168354 0.831667 Ni\n0.332066 0.332066 0.666473 Ni\n0.831667 0.831667 0.168354 Ni\n0.499871 0.836653 0.163425 Ni\n0.002259 0.336712 0.661729 Ni\n0.336712 0.002259 0.661729 Ni\n0.836653 0.499871 0.163425 Ni\n0.169433 0.169433 0.829088 Ni\n0.668176 0.668176 0.332040 Ni\n0.000143 0.000143 0.000143 Ni\n0.499837 0.499837 0.499837 Ni\n0.572903 0.045362 0.572903 Ni\n0.071661 0.547133 0.071661 Ni\n0.045362 0.572903 0.572903 Ni\n0.547133 0.071661 0.071661 Ni\n0.809496 0.809496 0.809496 Ni\n0.308933 0.308933 0.308933 Ni\n0.572903 0.572903 0.045362 Ni\n0.071661 0.071661 0.547133 Ni\n0.928768 0.452005 0.928768 Ni\n0.428503 0.952480 0.428503 Ni\n0.452005 0.928768 0.928768 Ni\n0.952480 0.428503 0.428503 Ni\n0.690477 0.690477 0.690477 Ni\n0.190527 0.190527 0.190527 Ni\n0.928768 0.928768 0.452005 Ni\n0.428503 0.428503 0.952480 Ni\n0.374959 0.374959 0.374959 Ni\n0.875005 0.875005 0.875005 Ge\n0.125044 0.125044 0.125044 Ge\n0.625040 0.625040 0.625040 Ge\n0.410554 0.863132 0.863132 B\n0.910092 0.363212 0.363212 B\n0.636443 0.089907 0.636443 B\n0.137206 0.589413 0.137206 B\n0.863132 0.863132 0.410554 B\n0.363212 0.363212 0.910092 B\n0.089907 0.636443 0.636443 B\n0.589413 0.137206 0.137206 B\n0.863132 0.410554 0.863132 B\n0.363212 0.910092 0.363212 B\n0.636443 0.636443 0.089907 B\n0.137206 0.137206 0.589413 B\n",
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{
"id": "mp-728692",
"created_at": "2022-09-04T14:45:30.034019Z",
"structure_string": "Na6 V2 Mo6 O42\n1.0\n9.298013 0.000000 0.000000\n-1.583813 10.217086 0.000000\n-0.605824 -4.311446 9.489436\nNa V Mo O\n6 2 6 42\ndirect\n0.602648 0.161498 0.373481 Na\n0.397352 0.838502 0.626519 Na\n0.516503 0.167981 0.986198 Na\n0.483497 0.832019 0.013802 Na\n0.859830 0.525184 0.304769 Na\n0.140170 0.474816 0.695231 Na\n0.821458 0.034200 0.050280 V\n0.178542 0.965800 0.949720 V\n0.850056 0.829306 0.662227 Mo\n0.149944 0.170694 0.337773 Mo\n0.862965 0.646822 0.867163 Mo\n0.137035 0.353178 0.132837 Mo\n0.970701 0.184925 0.798210 Mo\n0.029299 0.815075 0.201790 Mo\n0.916056 0.692947 0.531890 O\n0.083944 0.307053 0.468110 O\n0.686414 0.842305 0.579605 O\n0.313586 0.157695 0.420395 O\n0.753750 0.726388 0.762972 O\n0.246250 0.273612 0.237028 O\n0.990612 0.992758 0.675463 O\n0.009388 0.007242 0.324537 O\n0.958143 0.176152 0.176636 O\n0.041857 0.823848 0.823364 O\n0.828872 0.028773 0.879838 O\n0.171128 0.971227 0.120162 O\n0.719976 0.561346 0.922274 O\n0.280024 0.438654 0.077726 O\n0.911825 0.508759 0.725978 O\n0.088175 0.491241 0.274022 O\n0.965717 0.318716 0.994108 O\n0.034283 0.681284 0.005892 O\n0.852099 0.868968 0.043941 O\n0.147901 0.131032 0.956059 O\n0.118769 0.289487 0.767889 O\n0.881231 0.710513 0.232111 O\n0.824822 0.205954 0.704443 O\n0.175178 0.794046 0.295557 O\n0.648824 0.057480 0.098913 O\n0.351176 0.942520 0.901087 O\n0.538919 0.079530 0.650554 O\n0.461081 0.920470 0.349446 O\n0.669160 0.887117 0.259078 O\n0.330840 0.112883 0.740922 O\n0.444984 0.617496 0.747648 O\n0.555016 0.382504 0.252352 O\n0.557460 0.208534 0.673750 O\n0.442540 0.791466 0.326251 O\n0.818281 0.305156 0.348468 O\n0.181719 0.694844 0.651532 O\n0.628618 0.759814 0.237000 O\n0.371382 0.240186 0.763000 O\n0.468646 0.494950 0.716273 O\n0.531354 0.505050 0.283727 O\n0.253730 0.645578 0.939059 O\n0.746270 0.354422 0.060941 O\n",
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{
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"created_at": "2022-09-04T14:47:23.637242Z",
"structure_string": "Cu6 B14 I2 O26\n1.0\n0.000000 6.069753 6.069753\n6.069753 0.000000 6.069753\n6.069753 6.069753 0.000000\nCu B I O\n6 14 2 26\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.919510 0.919510 0.241470 B\n0.419510 0.419510 0.419510 B\n0.919510 0.919510 0.919510 B\n0.750000 0.250000 0.250000 B\n0.250000 0.750000 0.250000 B\n0.750000 0.750000 0.250000 B\n0.419510 0.419510 0.741470 B\n0.919510 0.241470 0.919510 B\n0.419510 0.741470 0.419510 B\n0.250000 0.750000 0.750000 B\n0.750000 0.250000 0.750000 B\n0.241470 0.919510 0.919510 B\n0.250000 0.250000 0.750000 B\n0.741470 0.419510 0.419510 B\n0.750000 0.750000 0.750000 I\n0.250000 0.250000 0.250000 I\n0.741297 0.295208 0.899116 O\n0.399116 0.241297 0.564379 O\n0.899116 0.295208 0.064379 O\n0.241297 0.564379 0.399116 O\n0.000000 0.000000 0.000000 O\n0.295208 0.064379 0.899116 O\n0.241297 0.795208 0.564379 O\n0.500000 0.500000 0.500000 O\n0.564379 0.795208 0.399116 O\n0.741297 0.064379 0.295208 O\n0.795208 0.241297 0.399116 O\n0.741297 0.899116 0.064379 O\n0.399116 0.795208 0.241297 O\n0.064379 0.295208 0.741297 O\n0.795208 0.564379 0.241297 O\n0.399116 0.564379 0.795208 O\n0.795208 0.399116 0.564379 O\n0.064379 0.899116 0.295208 O\n0.899116 0.741297 0.295208 O\n0.564379 0.399116 0.241297 O\n0.064379 0.741297 0.899116 O\n0.564379 0.241297 0.795208 O\n0.295208 0.741297 0.064379 O\n0.899116 0.064379 0.741297 O\n0.241297 0.399116 0.795208 O\n0.295208 0.899116 0.741297 O\n",
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{
"id": "mp-720843",
"created_at": "2022-09-04T14:39:44.695838Z",
"structure_string": "H40 S4 N8 O16\n1.0\n8.394523 0.000000 0.000000\n0.000000 6.520544 0.000000\n0.000000 2.287943 13.328559\nH S N O\n40 4 8 16\ndirect\n0.359248 0.626595 0.108240 H\n0.859248 0.373405 0.391760 H\n0.640752 0.373405 0.891760 H\n0.140752 0.626595 0.608240 H\n0.401561 0.774599 0.194474 H\n0.901561 0.225401 0.305526 H\n0.598439 0.225401 0.805526 H\n0.098439 0.774599 0.694474 H\n0.217804 0.643165 0.197874 H\n0.717804 0.356835 0.302126 H\n0.782196 0.356835 0.802126 H\n0.282196 0.643165 0.697874 H\n0.409802 0.510273 0.224441 H\n0.909802 0.489727 0.275559 H\n0.590198 0.489727 0.775559 H\n0.090198 0.510273 0.724441 H\n0.711080 0.589817 0.112432 H\n0.211080 0.410183 0.387568 H\n0.288920 0.410183 0.887568 H\n0.788920 0.589817 0.612432 H\n0.678623 0.822895 0.144464 H\n0.178623 0.177105 0.355536 H\n0.321377 0.177105 0.855536 H\n0.821377 0.822895 0.644464 H\n0.950869 0.715267 0.169411 H\n0.450869 0.284733 0.330589 H\n0.049131 0.284733 0.830589 H\n0.549131 0.715267 0.669411 H\n0.742849 0.800211 0.030254 H\n0.242849 0.199789 0.469746 H\n0.257151 0.199789 0.969746 H\n0.757151 0.800211 0.530254 H\n0.070927 0.130727 0.211229 H\n0.570927 0.869273 0.288771 H\n0.929073 0.869273 0.788771 H\n0.429073 0.130727 0.711229 H\n0.042148 0.890500 0.254167 H\n0.542148 0.109500 0.245833 H\n0.957852 0.109500 0.745833 H\n0.457852 0.890500 0.754167 H\n0.108388 0.789362 0.977333 S\n0.608388 0.210638 0.522667 S\n0.891612 0.210638 0.022667 S\n0.391612 0.789362 0.477333 S\n0.346516 0.636163 0.182704 N\n0.846516 0.363837 0.317296 N\n0.653484 0.363837 0.817296 N\n0.153484 0.636163 0.682704 N\n0.752105 0.740001 0.104719 N\n0.252105 0.259999 0.395281 N\n0.247895 0.259999 0.895281 N\n0.747895 0.740001 0.604719 N\n0.234262 0.700596 0.464255 O\n0.734262 0.299404 0.035745 O\n0.765738 0.299404 0.535745 O\n0.265738 0.700596 0.964255 O\n0.038284 0.041925 0.273374 O\n0.538284 0.958075 0.226626 O\n0.961716 0.958075 0.726626 O\n0.461716 0.041925 0.773374 O\n0.043133 0.690457 0.216002 O\n0.543133 0.309543 0.283998 O\n0.956867 0.309543 0.783998 O\n0.456867 0.690457 0.716002 O\n0.024092 0.293374 0.072756 O\n0.524092 0.706626 0.427244 O\n0.975908 0.706626 0.927244 O\n0.475908 0.293374 0.572756 O\n",
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{
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"structure_string": "Ce16 Mg8 S32\n1.0\n7.767012 0.000000 0.000000\n0.000000 12.926206 0.000000\n0.000000 0.000000 12.936587\nCe Mg S\n16 8 32\ndirect\n0.885252 0.684728 0.108601 Ce\n0.114748 0.184728 0.891399 Ce\n0.885252 0.184728 0.391399 Ce\n0.114748 0.684728 0.608601 Ce\n0.384224 0.327302 0.124278 Ce\n0.615776 0.827302 0.875722 Ce\n0.384224 0.827302 0.375722 Ce\n0.615776 0.327302 0.624278 Ce\n0.629394 0.993733 0.133451 Ce\n0.370606 0.493733 0.866549 Ce\n0.629394 0.493733 0.366549 Ce\n0.370606 0.993733 0.633451 Ce\n0.128911 0.993226 0.134118 Ce\n0.871089 0.493226 0.865882 Ce\n0.128911 0.493226 0.365882 Ce\n0.871089 0.993226 0.634118 Ce\n0.383149 0.692801 0.108584 Mg\n0.616851 0.192801 0.891416 Mg\n0.383149 0.192801 0.391416 Mg\n0.616851 0.692801 0.608584 Mg\n0.878009 0.320660 0.123557 Mg\n0.121991 0.820660 0.876443 Mg\n0.878009 0.820660 0.376443 Mg\n0.121991 0.320660 0.623557 Mg\n0.880606 0.878289 0.011721 S\n0.119394 0.378289 0.988279 S\n0.880606 0.378289 0.488279 S\n0.119394 0.878289 0.511721 S\n0.380283 0.130338 0.028670 S\n0.619717 0.630338 0.971330 S\n0.380283 0.630338 0.471330 S\n0.619717 0.130338 0.528670 S\n0.370445 0.867489 0.022084 S\n0.629555 0.367489 0.977916 S\n0.370445 0.367489 0.477916 S\n0.629555 0.867489 0.522084 S\n0.871236 0.140494 0.043705 S\n0.128764 0.640494 0.956295 S\n0.871236 0.640494 0.456295 S\n0.128764 0.140494 0.543705 S\n0.878762 0.497551 0.209161 S\n0.121238 0.997551 0.790839 S\n0.878762 0.997551 0.290839 S\n0.121238 0.497551 0.709161 S\n0.380338 0.522393 0.209137 S\n0.619662 0.022393 0.790863 S\n0.380338 0.022393 0.290863 S\n0.619662 0.522393 0.709137 S\n0.131284 0.772856 0.233335 S\n0.868716 0.272856 0.766665 S\n0.131284 0.272856 0.266665 S\n0.868716 0.772856 0.733335 S\n0.633847 0.775140 0.232197 S\n0.366153 0.275140 0.767803 S\n0.633847 0.275140 0.267803 S\n0.366153 0.775140 0.732197 S\n",
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{
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"structure_string": "Li4 Co8 C8 O28\n1.0\n6.310604 0.000000 0.000000\n0.000000 9.684306 0.000000\n0.000000 2.874432 9.531128\nLi Co C O\n4 8 8 28\ndirect\n0.400932 0.492887 0.772503 Li\n0.900932 0.507113 0.727497 Li\n0.099068 0.492887 0.272503 Li\n0.599068 0.507113 0.227497 Li\n0.400659 0.019672 0.728410 Co\n0.099341 0.019672 0.228410 Co\n0.659350 0.797587 0.638627 Co\n0.840650 0.797587 0.138627 Co\n0.159350 0.202413 0.861373 Co\n0.340650 0.202413 0.361373 Co\n0.900659 0.980328 0.771590 Co\n0.599341 0.980328 0.271590 Co\n0.165307 0.775886 0.673112 C\n0.754531 0.676013 0.937401 C\n0.334693 0.775886 0.173112 C\n0.745469 0.676013 0.437401 C\n0.254531 0.323987 0.562599 C\n0.665307 0.224114 0.826888 C\n0.245469 0.323987 0.062599 C\n0.834693 0.224114 0.326888 C\n0.163741 0.003444 0.836577 O\n0.789787 0.813376 0.932541 O\n0.336259 0.003444 0.336577 O\n0.988241 0.847929 0.665473 O\n0.345007 0.846799 0.671435 O\n0.697188 0.644377 0.825592 O\n0.710213 0.813376 0.432541 O\n0.169405 0.645247 0.677576 O\n0.511759 0.847929 0.165473 O\n0.154993 0.846799 0.171435 O\n0.221980 0.415585 0.942887 O\n0.721980 0.584415 0.557113 O\n0.802812 0.644377 0.325592 O\n0.330595 0.645247 0.177576 O\n0.669405 0.354753 0.822424 O\n0.197188 0.355623 0.674408 O\n0.278020 0.415585 0.442887 O\n0.778020 0.584415 0.057113 O\n0.845007 0.153201 0.828565 O\n0.488241 0.152071 0.834527 O\n0.830595 0.354753 0.322424 O\n0.289787 0.186624 0.567459 O\n0.302812 0.355623 0.174408 O\n0.654993 0.153201 0.328565 O\n0.011759 0.152071 0.334527 O\n0.663741 0.996556 0.663423 O\n0.210213 0.186624 0.067459 O\n0.836259 0.996556 0.163423 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.9742254680876044,
"density_atomic": 0.0824057475270572,
"volume": 582.4836427124167,
"volume_molar": 7.307913514191086,
"formula_full": "Li4 Co8 C8 O28",
"formula_reduced": "LiCo2C2O7",
"formula_anonymous": "AB2C2D7",
"energy": -357.81068113000003,
"energy_per_atom": -7.454389190208334,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -325.47068113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.288000Z",
"spacegroup": 14
},
{
"id": "mp-651847",
"created_at": "2022-09-04T14:46:08.936256Z",
"structure_string": "Gd4 Ga4 Ge8 O28\n1.0\n6.636296 0.000000 0.000000\n0.000000 7.317082 0.000000\n0.000000 6.010574 11.487412\nGd Ga Ge O\n4 4 8 28\ndirect\n0.644357 0.755367 0.473837 Gd\n0.144357 0.244633 0.026163 Gd\n0.355643 0.244633 0.526163 Gd\n0.855643 0.755367 0.973837 Gd\n0.599715 0.787892 0.731275 Ga\n0.900285 0.787892 0.231275 Ga\n0.400285 0.212108 0.268725 Ga\n0.099715 0.212108 0.768725 Ga\n0.841238 0.216099 0.542738 Ge\n0.158762 0.783901 0.457262 Ge\n0.089385 0.698315 0.722226 Ge\n0.410615 0.698315 0.222226 Ge\n0.341238 0.783901 0.957262 Ge\n0.589385 0.301685 0.777774 Ge\n0.910615 0.301685 0.277774 Ge\n0.658762 0.216099 0.042738 Ge\n0.829166 0.410816 0.019281 O\n0.110728 0.220357 0.218891 O\n0.311684 0.847224 0.687957 O\n0.329166 0.589184 0.480719 O\n0.001844 0.744440 0.578773 O\n0.841645 0.013350 0.078540 O\n0.811684 0.152776 0.812043 O\n0.389272 0.220357 0.718891 O\n0.498156 0.744440 0.078773 O\n0.158355 0.986650 0.921460 O\n0.998156 0.255560 0.421227 O\n0.658355 0.013350 0.578540 O\n0.622173 0.572127 0.690026 O\n0.554288 0.788069 0.874823 O\n0.945712 0.788069 0.374823 O\n0.188316 0.847224 0.187957 O\n0.445712 0.211931 0.125177 O\n0.877827 0.572127 0.190026 O\n0.054288 0.211931 0.625177 O\n0.670834 0.410816 0.519281 O\n0.889272 0.779643 0.781109 O\n0.688316 0.152776 0.312043 O\n0.501844 0.255560 0.921227 O\n0.377827 0.427873 0.309974 O\n0.610728 0.779643 0.281109 O\n0.122173 0.427873 0.809974 O\n0.170834 0.589184 0.980719 O\n0.341645 0.986650 0.421460 O\n",
"nsites": 44,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ga-Gd-Ge-O",
"density": 5.766227510146627,
"density_atomic": 0.07887998298708492,
"volume": 557.8094509376879,
"volume_molar": 7.634561433647887,
"formula_full": "Gd4 Ga4 Ge8 O28",
"formula_reduced": "GdGaGe2O7",
"formula_anonymous": "ABC2D7",
"energy": -357.81582433,
"energy_per_atom": -8.132177825681818,
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"formation_energy": null,
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"energy_uncorrected": -338.57982433,
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"total_magnetization": 28.0001712,
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"updated_at": "2021-11-28T01:37:24.371000Z",
"spacegroup": 14
}
]
}