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{
"id": "mp-1192133",
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"structure_string": "Li4 B4 H16\n1.0\n4.402347 0.000000 0.000000\n0.000000 5.837298 0.000000\n0.000000 0.000000 8.613664\nLi B H\n4 4 16\ndirect\n0.750000 0.919260 0.855891 Li\n0.750000 0.580740 0.355891 Li\n0.250000 0.080740 0.144109 Li\n0.250000 0.419260 0.644109 Li\n0.250000 0.348573 0.363743 B\n0.250000 0.151427 0.863743 B\n0.750000 0.651427 0.636257 B\n0.750000 0.848573 0.136257 B\n0.476691 0.318497 0.283216 H\n0.023309 0.181503 0.783216 H\n0.976691 0.681503 0.716784 H\n0.523309 0.818497 0.216784 H\n0.523309 0.681503 0.716784 H\n0.976691 0.818497 0.216784 H\n0.023309 0.318497 0.283216 H\n0.476691 0.181503 0.783216 H\n0.250000 0.208717 0.469452 H\n0.250000 0.291283 0.969452 H\n0.750000 0.791283 0.530548 H\n0.750000 0.708717 0.030548 H\n0.250000 0.547448 0.410959 H\n0.250000 0.952552 0.910959 H\n0.750000 0.452552 0.589041 H\n0.750000 0.047448 0.089041 H\n",
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{
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"structure_string": "Mg4 Ir2 N6\n1.0\n6.263663 -0.025464 0.000000\n-3.154418 5.462993 0.000000\n0.000000 0.000000 4.378916\nMg Ir N\n4 2 6\ndirect\n0.337690 0.333902 0.433092 Mg\n0.662310 0.996211 0.433092 Mg\n0.662310 0.666098 0.933092 Mg\n0.337690 0.003789 0.933092 Mg\n0.000000 0.677039 0.441382 Ir\n0.000000 0.322961 0.941382 Ir\n0.312841 0.330757 0.931205 N\n0.687159 0.017917 0.931205 N\n0.687159 0.669243 0.431205 N\n0.312841 0.982083 0.431205 N\n0.000000 0.627331 0.902024 N\n0.000000 0.372669 0.402024 N\n",
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"formula_full": "Mg4 Ir2 N6",
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"spacegroup": 36
},
{
"id": "mp-1202994",
"created_at": "2022-09-04T14:39:08.887006Z",
"structure_string": "Al4 Si4 H44 C12 O4\n1.0\n0.000000 8.345167 0.000000\n2.092277 0.000000 -10.096364\n-10.145511 -4.172584 0.000000\nAl Si H C O\n4 4 44 12 4\ndirect\n0.391809 0.888489 0.993125 Al\n0.398684 0.611511 0.006875 Al\n0.608191 0.111511 0.006875 Al\n0.601316 0.388489 0.993125 Al\n0.453621 0.135552 0.241889 Si\n0.211732 0.364448 0.758111 Si\n0.546379 0.864448 0.758111 Si\n0.788268 0.635552 0.241889 Si\n0.192282 0.993649 0.209750 H\n0.982532 0.506351 0.790250 H\n0.807718 0.006351 0.790250 H\n0.017468 0.493649 0.209750 H\n0.386792 0.924519 0.301113 H\n0.085680 0.575481 0.698887 H\n0.613208 0.075481 0.698887 H\n0.914320 0.424519 0.301113 H\n0.315358 0.065844 0.381414 H\n0.933944 0.434156 0.618586 H\n0.684642 0.934156 0.618586 H\n0.066056 0.565844 0.381414 H\n0.402758 0.361648 0.192786 H\n0.209972 0.138352 0.807214 H\n0.597242 0.638352 0.807214 H\n0.790028 0.861648 0.192786 H\n0.203112 0.262079 0.135378 H\n0.067735 0.237921 0.864622 H\n0.796888 0.737921 0.864622 H\n0.932265 0.762079 0.135378 H\n0.314935 0.329503 0.309822 H\n0.005114 0.170497 0.690178 H\n0.685065 0.670497 0.690178 H\n0.994886 0.829503 0.309822 H\n0.751781 0.248401 0.358404 H\n0.393377 0.251599 0.641596 H\n0.248219 0.751599 0.641596 H\n0.606623 0.748401 0.358404 H\n0.658246 0.222226 0.474541 H\n0.183706 0.277774 0.525459 H\n0.341754 0.777774 0.525459 H\n0.816294 0.722226 0.474541 H\n0.744905 0.088722 0.396537 H\n0.348367 0.411278 0.603463 H\n0.255095 0.911278 0.603463 H\n0.651633 0.588722 0.396537 H\n0.186377 0.895352 0.929436 H\n0.256940 0.604648 0.070564 H\n0.813623 0.104648 0.070564 H\n0.743060 0.395352 0.929436 H\n0.475038 0.801138 0.113172 H\n0.361866 0.698862 0.886828 H\n0.524962 0.198862 0.886828 H\n0.638134 0.301138 0.113172 H\n0.324783 0.017379 0.285952 C\n0.038831 0.482621 0.714048 C\n0.675217 0.982621 0.714048 C\n0.961169 0.517379 0.285952 C\n0.332304 0.286377 0.216045 C\n0.116259 0.213623 0.783955 C\n0.667696 0.713623 0.783955 C\n0.883741 0.786377 0.216045 C\n0.673303 0.177617 0.380312 C\n0.292991 0.322383 0.619688 C\n0.326697 0.822383 0.619688 C\n0.707009 0.677617 0.380312 C\n0.479763 0.063738 0.098791 O\n0.380972 0.436262 0.901209 O\n0.520237 0.936262 0.901209 O\n0.619028 0.563738 0.098791 O\n",
"nsites": 68,
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"elements": [
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"H",
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"O"
],
"chemical_system": "Al-C-H-O-Si",
"density": 0.9183341172401829,
"density_atomic": 0.07954904220757905,
"volume": 854.818588796551,
"volume_molar": 7.570349802937337,
"formula_full": "Al4 Si4 H44 C12 O4",
"formula_reduced": "AlSiH11C3O",
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"spacegroup": 15
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{
"id": "mp-1034314",
"created_at": "2022-09-04T14:39:07.324157Z",
"structure_string": "Na1 Mg14 Ga1 O16\n1.0\n8.542859 0.000000 -0.000000\n0.000000 8.542859 0.000000\n0.000000 0.000000 4.289638\nNa Mg Ga O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244920 0.500000 Mg\n0.000000 0.755080 0.500000 Mg\n0.500000 0.246144 0.500000 Mg\n0.500000 0.753856 0.500000 Mg\n0.244920 -0.000000 0.500000 Mg\n0.246144 0.500000 0.500000 Mg\n0.755080 -0.000000 0.500000 Mg\n0.753856 0.500000 0.500000 Mg\n0.244598 0.244598 -0.000000 Mg\n0.244598 0.755402 -0.000000 Mg\n0.755402 0.244598 0.000000 Mg\n0.755402 0.755402 -0.000000 Mg\n0.500000 0.500000 -0.000000 Ga\n0.266553 -0.000000 -0.000000 O\n0.263658 0.500000 0.000000 O\n0.733447 -0.000000 -0.000000 O\n0.736342 0.500000 -0.000000 O\n0.251462 0.251462 0.500000 O\n0.251462 0.748538 0.500000 O\n0.748538 0.251462 0.500000 O\n0.748538 0.748538 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266553 -0.000000 O\n0.000000 0.733447 -0.000000 O\n0.500000 0.263658 0.000000 O\n0.500000 0.736342 0.000000 O\n",
"nsites": 32,
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],
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"formula_full": "Na1 Mg14 Ga1 O16",
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},
{
"id": "mp-676877",
"created_at": "2022-09-04T14:39:10.745538Z",
"structure_string": "Nb1 Cl4 O2\n1.0\n4.528123 0.000000 0.000000\n-1.934074 6.171731 0.000000\n-1.821688 -2.367254 7.086698\nNb Cl O\n1 4 2\ndirect\n0.103889 0.286467 0.821653 Nb\n0.349982 0.306502 0.573448 Cl\n0.725724 0.364586 0.004439 Cl\n0.455835 0.808128 0.114184 Cl\n0.520939 0.708555 0.343501 Cl\n0.836729 0.311097 0.606113 O\n0.963302 0.997364 0.797561 O\n",
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{
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"structure_string": "H2 Pd6\n1.0\n2.775363 -4.807070 0.000000\n2.775363 4.807070 0.000000\n0.000000 0.000000 4.081002\nH Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.174441 0.348881 0.250000 Pd\n0.651119 0.825559 0.250000 Pd\n0.174441 0.825559 0.250000 Pd\n0.825559 0.651119 0.750000 Pd\n0.348881 0.174441 0.750000 Pd\n0.825559 0.174441 0.750000 Pd\n",
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{
"id": "mp-1103966",
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"structure_string": "Cd1 Mo6 Se8\n1.0\n4.766001 -4.893354 0.000000\n4.766001 4.893354 0.000000\n-0.258108 0.000000 6.825911\nCd Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Cd\n0.553591 0.418619 0.234117 Mo\n0.418619 0.234117 0.553591 Mo\n0.234117 0.553591 0.418619 Mo\n0.446409 0.581381 0.765883 Mo\n0.581381 0.765883 0.446409 Mo\n0.765883 0.446409 0.581381 Mo\n0.229061 0.229061 0.229061 Se\n0.770939 0.770939 0.770939 Se\n0.125488 0.376100 0.740023 Se\n0.376100 0.740023 0.125488 Se\n0.740023 0.125488 0.376100 Se\n0.874512 0.623900 0.259977 Se\n0.623900 0.259977 0.874512 Se\n0.259977 0.874512 0.623900 Se\n",
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"density": 6.883085026707372,
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"formula_full": "Cd1 Mo6 Se8",
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{
"id": "mp-680145",
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"structure_string": "Cd20 I40\n1.0\n2.171137 -3.760520 0.000000\n2.171137 3.760520 0.000000\n0.000000 0.000000 146.787691\nCd I\n20 40\ndirect\n0.000000 0.000000 0.012498 Cd\n0.333333 0.666667 0.812495 Cd\n0.000000 0.000000 0.112498 Cd\n0.666667 0.333333 0.562490 Cd\n0.666667 0.333333 0.762497 Cd\n0.666667 0.333333 0.462500 Cd\n0.000000 0.000000 0.512497 Cd\n0.666667 0.333333 0.962499 Cd\n0.666667 0.333333 0.062489 Cd\n0.666667 0.333333 0.862496 Cd\n0.666667 0.333333 0.162508 Cd\n0.666667 0.333333 0.262498 Cd\n0.666667 0.333333 0.662504 Cd\n0.000000 0.000000 0.612498 Cd\n0.000000 0.000000 0.412507 Cd\n0.333333 0.666667 0.712495 Cd\n0.333333 0.666667 0.912489 Cd\n0.000000 0.000000 0.212501 Cd\n0.000000 0.000000 0.312491 Cd\n0.666667 0.333333 0.362498 Cd\n0.333333 0.666667 0.050715 I\n0.666667 0.333333 0.624284 I\n0.666667 0.333333 0.524285 I\n0.333333 0.666667 0.550714 I\n0.333333 0.666667 0.150730 I\n0.333333 0.666667 0.850724 I\n0.000000 0.000000 0.674284 I\n0.000000 0.000000 0.774284 I\n0.666667 0.333333 0.700708 I\n0.333333 0.666667 0.300715 I\n0.000000 0.000000 0.474283 I\n0.333333 0.666667 0.100726 I\n0.333333 0.666667 0.950723 I\n0.000000 0.000000 0.974283 I\n0.333333 0.666667 0.400728 I\n0.000000 0.000000 0.874282 I\n0.000000 0.000000 0.174289 I\n0.000000 0.000000 0.274285 I\n0.333333 0.666667 0.450725 I\n0.666667 0.333333 0.024285 I\n0.000000 0.000000 0.074269 I\n0.666667 0.333333 0.324270 I\n0.333333 0.666667 0.000724 I\n0.333333 0.666667 0.650726 I\n0.000000 0.000000 0.824279 I\n0.333333 0.666667 0.200726 I\n0.666667 0.333333 0.800708 I\n0.333333 0.666667 0.600726 I\n0.000000 0.000000 0.724278 I\n0.666667 0.333333 0.424288 I\n0.000000 0.000000 0.574271 I\n0.666667 0.333333 0.900708 I\n0.333333 0.666667 0.250725 I\n0.333333 0.666667 0.350726 I\n0.000000 0.000000 0.374284 I\n0.666667 0.333333 0.224283 I\n0.000000 0.000000 0.924280 I\n0.333333 0.666667 0.750724 I\n0.666667 0.333333 0.124284 I\n0.333333 0.666667 0.500724 I\n",
"nsites": 60,
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{
"id": "mp-1189318",
"created_at": "2022-09-04T14:39:09.089862Z",
"structure_string": "Tm8 Se12\n1.0\n0.000000 5.706757 12.121148\n4.077368 0.000000 12.121148\n4.077368 5.706757 0.000000\nTm Se\n8 12\ndirect\n0.333555 0.333555 0.166445 Tm\n0.166445 0.166445 0.333555 Tm\n0.916445 0.916445 0.083555 Tm\n0.083555 0.083555 0.916445 Tm\n0.997680 0.997680 0.502320 Tm\n0.502320 0.502320 0.997680 Tm\n0.252320 0.252320 0.747680 Tm\n0.747680 0.747680 0.252320 Tm\n0.007773 0.492227 0.492227 Se\n0.492227 0.007773 0.007773 Se\n0.242227 0.757773 0.757773 Se\n0.757773 0.242227 0.242227 Se\n0.663709 0.173921 0.841978 Se\n0.841978 0.320392 0.663709 Se\n0.320392 0.841978 0.173921 Se\n0.173921 0.663709 0.320392 Se\n0.586291 0.076079 0.408022 Se\n0.408022 0.929608 0.586291 Se\n0.929608 0.408022 0.076079 Se\n0.076079 0.586291 0.929608 Se\n",
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