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{
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"results": [
{
"id": "mp-1029922",
"created_at": "2022-09-04T14:39:44.748913Z",
"structure_string": "Rb16 Ru16 N32\n1.0\n5.943392 0.000000 0.000000\n0.000000 11.878180 0.000000\n0.000000 0.000000 16.709337\nRb Ru N\n16 16 32\ndirect\n0.250527 0.003685 0.436405 Rb\n0.750527 0.496315 0.563595 Rb\n0.749473 0.503685 0.063595 Rb\n0.249473 0.996315 0.936405 Rb\n0.749473 0.996315 0.563595 Rb\n0.249473 0.503685 0.436405 Rb\n0.250527 0.496315 0.936405 Rb\n0.750527 0.003685 0.063595 Rb\n0.314877 0.255327 0.312986 Rb\n0.814877 0.244673 0.687014 Rb\n0.685123 0.755327 0.187014 Rb\n0.185123 0.744673 0.812986 Rb\n0.685123 0.744673 0.687014 Rb\n0.185123 0.755327 0.312986 Rb\n0.314877 0.244673 0.812986 Rb\n0.814877 0.255327 0.187014 Rb\n0.749450 0.004716 0.312480 Ru\n0.249450 0.495284 0.687520 Ru\n0.250550 0.504716 0.187520 Ru\n0.750550 0.995284 0.812480 Ru\n0.250550 0.995284 0.687520 Ru\n0.750550 0.504716 0.312480 Ru\n0.749450 0.495284 0.812480 Ru\n0.249450 0.004716 0.187520 Ru\n0.790615 0.259144 0.437624 Ru\n0.290615 0.240856 0.562376 Ru\n0.209385 0.759144 0.062376 Ru\n0.709385 0.740856 0.937624 Ru\n0.209385 0.740856 0.562376 Ru\n0.709385 0.759144 0.437624 Ru\n0.790615 0.240856 0.937624 Ru\n0.290615 0.259144 0.062376 Ru\n0.082757 0.271563 0.480675 N\n0.582757 0.228437 0.519325 N\n0.917243 0.771563 0.019325 N\n0.417243 0.728437 0.980675 N\n0.917243 0.728437 0.519325 N\n0.417243 0.771563 0.480675 N\n0.082757 0.228437 0.980675 N\n0.582757 0.271563 0.019325 N\n0.704282 0.398772 0.394088 N\n0.204282 0.101228 0.605912 N\n0.295718 0.898772 0.105912 N\n0.795718 0.601228 0.894088 N\n0.295718 0.601228 0.605912 N\n0.795718 0.898772 0.394088 N\n0.704282 0.101228 0.894088 N\n0.204282 0.398772 0.105912 N\n0.780479 0.148595 0.357759 N\n0.280479 0.351405 0.642241 N\n0.219521 0.648595 0.142241 N\n0.719521 0.851405 0.857759 N\n0.219521 0.851405 0.642241 N\n0.719521 0.648595 0.357759 N\n0.780479 0.351405 0.857759 N\n0.280479 0.148595 0.142241 N\n0.540732 0.486180 0.229629 N\n0.040732 0.013820 0.770371 N\n0.459268 0.986180 0.270371 N\n0.959268 0.513820 0.729629 N\n0.459268 0.513820 0.770371 N\n0.959268 0.986180 0.229629 N\n0.540732 0.013820 0.729629 N\n0.040732 0.486180 0.270371 N\n",
"nsites": 64,
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"elements": [
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],
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"density": 4.832329418388338,
"density_atomic": 0.05425458905152743,
"volume": 1179.6237169765866,
"volume_molar": 11.099781355417823,
"formula_full": "Rb16 Ru16 N32",
"formula_reduced": "RbRuN2",
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"energy": -433.4869632700001,
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"band_gap": 2.0784,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.187000Z",
"spacegroup": 61
},
{
"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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"elements": [
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"S",
"N",
"O"
],
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"density_atomic": 0.09320642717471903,
"volume": 729.5634224078924,
"volume_molar": 6.461078857481862,
"formula_full": "H40 S4 N8 O16",
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"energy": -357.73204948,
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"total_magnetization": 3.26e-05,
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"updated_at": "2021-11-28T01:34:26.796000Z",
"spacegroup": 14
},
{
"id": "mp-1184822",
"created_at": "2022-09-04T14:39:44.699368Z",
"structure_string": "Ho1 Zr1 Ru2\n1.0\n0.000000 3.330647 3.330647\n3.330647 0.000000 3.330647\n3.330647 3.330647 0.000000\nHo Zr Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"elements": [
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],
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"density": 10.298589741656862,
"density_atomic": 0.054130766512822844,
"volume": 73.8951294741495,
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"formula_full": "Ho1 Zr1 Ru2",
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"energy": -33.76033286,
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"updated_at": "2021-11-28T01:34:26.806000Z",
"spacegroup": 225
},
{
"id": "mp-1197144",
"created_at": "2022-09-04T14:39:44.701185Z",
"structure_string": "Y1 Ga40 Mo8\n1.0\n6.543662 -7.086414 0.000000\n6.543662 7.086414 0.000000\n-1.130522 0.000000 9.579076\nY Ga Mo\n1 40 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.268480 0.637269 0.611618 Ga\n0.611618 0.268480 0.637269 Ga\n0.637269 0.611618 0.268480 Ga\n0.731520 0.362731 0.388382 Ga\n0.388382 0.731520 0.362731 Ga\n0.362731 0.388382 0.731520 Ga\n0.675613 0.778538 0.535378 Ga\n0.535378 0.675613 0.778538 Ga\n0.778538 0.535378 0.675613 Ga\n0.324387 0.221462 0.464622 Ga\n0.464622 0.324387 0.221462 Ga\n0.221462 0.464622 0.324387 Ga\n0.779128 0.071940 0.449127 Ga\n0.449127 0.779128 0.071940 Ga\n0.071940 0.449127 0.779128 Ga\n0.220872 0.928060 0.550873 Ga\n0.550873 0.220872 0.928060 Ga\n0.928060 0.550873 0.220872 Ga\n0.966799 0.785660 0.597814 Ga\n0.597814 0.966799 0.785660 Ga\n0.785660 0.597814 0.966799 Ga\n0.033201 0.214340 0.402186 Ga\n0.402186 0.033201 0.214340 Ga\n0.214340 0.402186 0.033201 Ga\n0.049880 0.722621 0.864449 Ga\n0.864449 0.049880 0.722621 Ga\n0.722621 0.864449 0.049880 Ga\n0.950120 0.277379 0.135551 Ga\n0.135551 0.950120 0.277379 Ga\n0.277379 0.135551 0.950120 Ga\n0.122512 0.173800 0.685939 Ga\n0.685939 0.122512 0.173800 Ga\n0.173800 0.685939 0.122512 Ga\n0.877488 0.826200 0.314061 Ga\n0.314061 0.877488 0.826200 Ga\n0.826200 0.314061 0.877488 Ga\n0.794241 0.794241 0.794241 Mo\n0.205759 0.205759 0.205759 Mo\n0.294030 0.610602 0.887178 Mo\n0.887178 0.294030 0.610602 Mo\n0.610602 0.887178 0.294030 Mo\n0.705970 0.389398 0.112822 Mo\n0.112822 0.705970 0.389398 Mo\n0.389398 0.112822 0.705970 Mo\n",
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"elements": [
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],
"chemical_system": "Ga-Mo-Y",
"density": 6.813760139982131,
"density_atomic": 0.055156295017096076,
"volume": 888.384544045464,
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"formula_full": "Y1 Ga40 Mo8",
"formula_reduced": "Y(Ga5Mo)8",
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"energy": -221.93690441,
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"spacegroup": 148
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{
"id": "mp-766534",
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"structure_string": "Li12 Cr1 Fe3 P4 C4 O28\n1.0\n6.502413 0.000000 0.000000\n0.000000 8.555069 0.000000\n0.000000 0.823416 9.947246\nLi Cr Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.905015 0.620481 Li\n0.000000 0.906198 0.119601 Li\n0.225482 0.725432 0.876723 Li\n0.774518 0.725432 0.876723 Li\n0.224881 0.725704 0.376444 Li\n0.775119 0.725704 0.376444 Li\n0.725922 0.274288 0.624582 Li\n0.274078 0.274288 0.624582 Li\n0.725909 0.274111 0.122849 Li\n0.274091 0.274111 0.122849 Li\n0.500000 0.093645 0.880280 Li\n0.500000 0.092736 0.379744 Li\n0.000000 0.334800 0.392387 Cr\n0.500000 0.664989 0.607107 Fe\n0.500000 0.665364 0.106631 Fe\n0.000000 0.335146 0.893674 Fe\n0.000000 0.587527 0.641113 P\n0.000000 0.589737 0.140317 P\n0.500000 0.411935 0.859049 P\n0.500000 0.412581 0.358805 P\n0.500000 0.965606 0.648125 C\n0.500000 0.965622 0.148422 C\n0.000000 0.035502 0.851694 C\n0.000000 0.032240 0.353140 C\n0.500000 0.929054 0.524715 O\n0.000000 0.889775 0.821608 O\n0.500000 0.929206 0.024800 O\n0.500000 0.852593 0.744849 O\n0.000000 0.887679 0.320090 O\n0.500000 0.852638 0.244997 O\n0.186631 0.689030 0.587369 O\n0.813369 0.689030 0.587369 O\n0.187065 0.690158 0.085207 O\n0.812935 0.690158 0.085207 O\n0.500000 0.577938 0.909123 O\n0.000000 0.572873 0.798169 O\n0.500000 0.578458 0.409351 O\n0.000000 0.578932 0.296372 O\n0.500000 0.427490 0.702077 O\n0.000000 0.422007 0.591526 O\n0.500000 0.428267 0.201656 O\n0.000000 0.422615 0.092188 O\n0.313326 0.310505 0.912549 O\n0.686674 0.310505 0.912549 O\n0.686186 0.311339 0.412187 O\n0.313814 0.311339 0.412187 O\n0.000000 0.147965 0.755508 O\n0.500000 0.110493 0.678059 O\n0.000000 0.146622 0.258011 O\n0.000000 0.071008 0.975316 O\n0.500000 0.110516 0.178128 O\n0.000000 0.064095 0.477066 O\n",
"nsites": 52,
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"formula_full": "Li12 Cr1 Fe3 P4 C4 O28",
"formula_reduced": "Li12CrFe3P4(CO7)4",
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"updated_at": "2021-11-28T01:34:26.968000Z",
"spacegroup": 6
},
{
"id": "mp-1110660",
"created_at": "2022-09-04T14:39:44.705411Z",
"structure_string": "Rb2 Nd1 Cu1 F6\n1.0\n6.443258 -0.000000 -0.000000\n3.221629 5.580025 -0.000000\n3.221629 1.860008 5.260898\nRb Nd Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Cu\n0.250198 0.749802 0.250198 F\n0.749802 0.749802 0.250198 F\n0.749802 0.250198 0.749802 F\n0.749802 0.250198 0.250198 F\n0.250198 0.749802 0.749802 F\n0.250198 0.250198 0.749802 F\n",
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"formula_full": "Rb2 Nd1 Cu1 F6",
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"energy": -53.20824795,
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{
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"structure_string": "Pu6 Pd8\n1.0\n4.322651 -6.704853 0.000000\n4.322651 6.704853 0.000000\n-6.077231 0.000000 5.167943\nPu Pd\n6 8\ndirect\n0.404879 0.287742 0.027645 Pu\n0.287742 0.027645 0.404879 Pu\n0.027645 0.404879 0.287742 Pu\n0.595121 0.712258 0.972355 Pu\n0.712258 0.972355 0.595121 Pu\n0.972355 0.595121 0.712258 Pu\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.219861 0.548599 0.057650 Pd\n0.548599 0.057650 0.219861 Pd\n0.057650 0.219861 0.548599 Pd\n0.780139 0.451401 0.942350 Pd\n0.451401 0.942350 0.780139 Pd\n0.942350 0.780139 0.451401 Pd\n",
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},
{
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"structure_string": "Ce2 Cu1 N2 O2\n1.0\n-1.963978 1.963978 6.027425\n1.963978 -1.963978 6.027425\n1.963978 1.963978 -6.027425\nCe Cu N O\n2 1 2 2\ndirect\n0.651104 0.651104 0.000000 Ce\n0.348896 0.348896 0.000000 Ce\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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