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{
"id": "mp-1227759",
"created_at": "2022-09-04T14:40:43.110434Z",
"structure_string": "Ca3 Nd1 Mn4 O12\n1.0\n7.689834 0.000000 0.000000\n0.000000 5.387446 0.000000\n0.000000 0.025153 5.442012\nCa Nd Mn O\n3 1 4 12\ndirect\n0.500000 0.006692 0.042825 Ca\n0.000000 0.506470 0.458641 Ca\n0.000000 0.993289 0.962092 Ca\n0.500000 0.490391 0.542462 Nd\n0.246467 0.998582 0.499888 Mn\n0.753355 0.500805 0.001445 Mn\n0.753533 0.998582 0.499888 Mn\n0.246645 0.500805 0.001445 Mn\n0.294973 0.212843 0.786701 O\n0.712866 0.291633 0.290363 O\n0.788720 0.794532 0.206630 O\n0.214353 0.701638 0.703254 O\n0.211280 0.794532 0.206630 O\n0.785647 0.701638 0.703254 O\n0.705027 0.212843 0.786701 O\n0.287134 0.291633 0.290363 O\n0.500000 0.574225 0.988802 O\n0.500000 0.930996 0.484099 O\n0.000000 0.423545 0.019328 O\n0.000000 0.074330 0.525190 O\n",
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{
"id": "mp-1102059",
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"nsites": 12,
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"formula_full": "Zr4 Ga2 Fe6",
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},
{
"id": "mp-1224964",
"created_at": "2022-09-04T14:47:11.077905Z",
"structure_string": "Gd4 Cu5 P7\n1.0\n-2.637879 2.637879 9.838193\n2.637879 -2.637879 9.838193\n2.637879 2.637879 -9.838193\nGd Cu P\n4 5 7\ndirect\n0.626277 0.138587 0.000000 Gd\n0.138587 0.626277 0.000000 Gd\n0.373723 0.373723 0.512309 Gd\n0.861413 0.861413 0.487691 Gd\n0.749718 0.749718 0.000000 Cu\n0.250282 0.250282 0.000000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.419805 0.925992 0.000000 P\n0.925992 0.419805 0.000000 P\n0.580195 0.580195 0.506187 P\n0.074008 0.074008 0.493813 P\n0.500000 0.500000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n",
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"elements": [
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"density": 7.055823512801638,
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"volume": 273.8325497938982,
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"formula_full": "Gd4 Cu5 P7",
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"energy": -127.57174003,
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"spacegroup": 121
},
{
"id": "mp-1199637",
"created_at": "2022-09-04T14:41:10.565718Z",
"structure_string": "Sr8 Li2 B22 H2 O43\n1.0\n6.542748 0.000000 0.000000\n-0.054548 8.569979 0.000000\n-1.040207 -2.833973 14.725241\nSr Li B H O\n8 2 22 2 43\ndirect\n0.880728 0.924493 0.779289 Sr\n0.119272 0.075507 0.220711 Sr\n0.486136 0.613187 0.894177 Sr\n0.513864 0.386813 0.105823 Sr\n0.958987 0.395987 0.733567 Sr\n0.041013 0.604013 0.266433 Sr\n0.356922 0.026141 0.619012 Sr\n0.643078 0.973859 0.380988 Sr\n0.350626 0.685712 0.474376 Li\n0.649374 0.314288 0.525624 Li\n0.473148 0.270005 0.819480 B\n0.526852 0.729995 0.180520 B\n0.235114 0.344741 0.539625 B\n0.764886 0.655259 0.460375 B\n0.675658 0.645210 0.621409 B\n0.324342 0.354790 0.378591 B\n0.794757 0.289171 0.935811 B\n0.205243 0.710829 0.064189 B\n0.037878 0.682090 0.579403 B\n0.962122 0.317910 0.420597 B\n0.359716 0.732120 0.696861 B\n0.640284 0.267880 0.303139 B\n0.938808 0.678502 0.938441 B\n0.061192 0.321498 0.061559 B\n0.161731 0.228645 0.897923 B\n0.838269 0.771355 0.102077 B\n0.461997 0.445712 0.689333 B\n0.538003 0.554288 0.310667 B\n0.370634 0.986907 0.827498 B\n0.629366 0.013093 0.172502 B\n0.878992 0.065422 0.573925 B\n0.121008 0.934578 0.426075 B\n0.559741 0.964301 0.942718 H\n0.440259 0.035699 0.057282 H\n0.880756 0.647729 0.849772 O\n0.119244 0.352271 0.150228 O\n0.932222 0.239839 0.872311 O\n0.067778 0.760161 0.127689 O\n0.570970 0.770817 0.678625 O\n0.429030 0.229183 0.321375 O\n0.971172 0.087637 0.659879 O\n0.028828 0.912363 0.340121 O\n0.557728 0.362535 0.757792 O\n0.442272 0.637465 0.242208 O\n0.627164 0.655019 0.523671 O\n0.372836 0.344981 0.476329 O\n0.901990 0.675016 0.643569 O\n0.098010 0.324984 0.356431 O\n0.263752 0.319250 0.839457 O\n0.736248 0.680750 0.160543 O\n0.269948 0.865068 0.754118 O\n0.730052 0.134932 0.245882 O\n0.628634 0.484830 0.635788 O\n0.371366 0.515170 0.364212 O\n0.596010 0.321610 0.914285 O\n0.403990 0.678390 0.085715 O\n0.024822 0.340227 0.514007 O\n0.975178 0.659773 0.485993 O\n0.294934 0.337548 0.628305 O\n0.705066 0.662452 0.371695 O\n0.680545 0.100397 0.551342 O\n0.319455 0.899603 0.448658 O\n0.210483 0.061292 0.882595 O\n0.789517 0.938708 0.117405 O\n0.241441 0.710456 0.600719 O\n0.758559 0.289544 0.399281 O\n0.850811 0.310806 0.029019 O\n0.149189 0.689194 0.970981 O\n0.348969 0.584973 0.731838 O\n0.651031 0.415027 0.268162 O\n0.797466 0.696785 0.004257 O\n0.202534 0.303215 0.995743 O\n0.491719 0.100403 0.787629 O\n0.508281 0.899597 0.212371 O\n0.523841 0.901444 0.882954 O\n0.476159 0.098556 0.117046 O\n0.000000 0.000000 0.500000 O\n",
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"H",
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],
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"density": 3.303681256699203,
"density_atomic": 0.09325848644234148,
"volume": 825.6621240320735,
"volume_molar": 6.457472118339902,
"formula_full": "Sr8 Li2 B22 H2 O43",
"formula_reduced": "Sr8Li2B22H2O43",
"formula_anonymous": "A2B2C8D22E43",
"energy": -613.9392301500001,
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{
"id": "mp-1218647",
"created_at": "2022-09-04T14:40:08.649578Z",
"structure_string": "Sr8 Nb4 O18\n1.0\n-3.003044 4.153070 9.427315\n3.003044 -4.153070 9.427315\n3.003044 4.153070 -9.427315\nSr Nb O\n8 4 18\ndirect\n0.244863 0.500000 0.744863 Sr\n0.871829 0.139605 0.732224 Sr\n0.592619 0.860395 0.732224 Sr\n0.755137 0.500000 0.255137 Sr\n0.407381 0.139605 0.267776 Sr\n0.128171 0.860395 0.267776 Sr\n0.171241 0.671241 0.500000 Sr\n0.828759 0.328759 0.500000 Sr\n0.000000 0.000000 0.000000 Nb\n0.664604 0.664604 0.000000 Nb\n0.335396 0.335396 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.252042 0.000000 0.252042 O\n0.858927 0.635131 0.223796 O\n0.588665 0.364869 0.223796 O\n0.575549 0.304721 0.729171 O\n0.273232 0.025294 0.752062 O\n0.923491 0.699451 0.775961 O\n0.424451 0.153622 0.729171 O\n0.076509 0.852470 0.775961 O\n0.726768 0.478830 0.752062 O\n0.747958 0.000000 0.747958 O\n0.411335 0.635131 0.776204 O\n0.141073 0.364869 0.776204 O\n0.424451 0.695279 0.270829 O\n0.076509 0.300549 0.224039 O\n0.726768 0.974706 0.247938 O\n0.575549 0.846378 0.270829 O\n0.273232 0.521170 0.247938 O\n0.923491 0.147530 0.224039 O\n",
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"formula_full": "Sr8 Nb4 O18",
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{
"id": "mp-775196",
"created_at": "2022-09-04T14:40:52.564478Z",
"structure_string": "Li2 Mn1 Cr3 O8\n1.0\n5.179455 -2.956317 0.000000\n5.179455 2.956317 0.000000\n3.492055 0.000000 4.834472\nLi Mn Cr O\n2 1 3 8\ndirect\n0.876660 0.876660 0.876660 Li\n0.500465 0.500465 0.500465 Li\n0.120159 0.120159 0.120159 Mn\n0.993342 0.501367 0.501367 Cr\n0.501367 0.993342 0.501367 Cr\n0.501367 0.501367 0.993342 Cr\n0.739415 0.739415 0.739415 O\n0.751281 0.751281 0.291556 O\n0.751281 0.291556 0.751281 O\n0.291556 0.751281 0.751281 O\n0.704998 0.254197 0.254197 O\n0.254197 0.704998 0.254197 O\n0.254197 0.254197 0.704998 O\n0.259714 0.259714 0.259714 O\n",
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"spacegroup": 160
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{
"id": "mp-1519429",
"created_at": "2022-09-04T14:45:21.235758Z",
"structure_string": "K4 Ba4 La4 W4 O24\n1.0\n8.654837 0.000000 0.000000\n0.000000 8.653489 0.000000\n0.000000 0.000000 8.666825\nK Ba La W O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 La\n0.250000 0.250000 0.750000 La\n0.250000 0.750000 0.250000 La\n0.750000 0.250000 0.250000 La\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024493 0.223459 0.266835 O\n0.975507 0.776541 0.266835 O\n0.975507 0.223459 0.733165 O\n0.024493 0.776541 0.733165 O\n0.263017 0.025262 0.227049 O\n0.263017 0.974738 0.772951 O\n0.736983 0.974738 0.227049 O\n0.736983 0.025262 0.772951 O\n0.230936 0.270417 0.025412 O\n0.769064 0.270417 0.974588 O\n0.230936 0.729583 0.974588 O\n0.769064 0.729583 0.025412 O\n0.475507 0.276541 0.233165 O\n0.524493 0.723459 0.233165 O\n0.524493 0.276541 0.766835 O\n0.475507 0.723459 0.766835 O\n0.236983 0.474738 0.272951 O\n0.236983 0.525262 0.727049 O\n0.763017 0.525262 0.272951 O\n0.763017 0.474738 0.727049 O\n0.269064 0.229583 0.474588 O\n0.730936 0.229583 0.525412 O\n0.269064 0.770417 0.525412 O\n0.730936 0.770417 0.474588 O\n",
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"formula_full": "K4 Ba4 La4 W4 O24",
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{
"id": "mp-1019715",
"created_at": "2022-09-04T14:41:10.169527Z",
"structure_string": "Cs2 Li2 B12 O20\n1.0\n-4.553269 5.283073 5.294606\n4.553269 -5.283073 5.294606\n4.553269 5.283073 -5.294606\nCs Li B O\n2 2 12 20\ndirect\n0.750000 0.623146 0.873146 Cs\n0.250000 0.876854 0.626854 Cs\n0.750000 0.121355 0.371355 Li\n0.250000 0.378645 0.128645 Li\n0.833441 0.914930 0.547472 B\n0.632542 0.585070 0.418511 B\n0.666559 0.214031 0.081489 B\n0.867458 0.285969 0.952528 B\n0.476483 0.226483 0.250000 B\n0.023517 0.273517 0.750000 B\n0.975852 0.250000 0.225852 B\n0.524148 0.750000 0.274148 B\n0.167403 0.082663 0.213933 B\n0.131270 0.417337 0.584739 B\n0.332597 0.546530 0.915261 B\n0.368730 0.953470 0.286067 B\n0.005817 0.080071 0.188279 O\n0.108208 0.419929 0.425746 O\n0.494183 0.682462 0.074254 O\n0.391792 0.817538 0.311721 O\n0.791099 0.198503 0.200356 O\n0.001854 0.301497 0.092597 O\n0.708901 0.909257 0.407403 O\n0.498146 0.590743 0.299644 O\n0.609814 0.425857 0.420328 O\n0.994471 0.074143 0.683957 O\n0.890186 0.310514 0.816043 O\n0.505529 0.189486 0.079672 O\n0.997465 0.297440 0.589601 O\n0.292160 0.202560 0.200025 O\n0.502535 0.092135 0.299975 O\n0.207840 0.407865 0.910399 O\n0.201553 0.951553 0.250000 O\n0.298447 0.548447 0.750000 O\n0.799827 0.750000 0.549827 O\n0.700173 0.250000 0.950173 O\n",
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"formula_full": "Cs2 Li2 B12 O20",
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},
{
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{
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"formula_full": "Sr2 Fe6 P8 O28",
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{
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"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n4.630294 5.201911 0.000000\n-4.630294 5.201911 0.000000\n0.000000 2.069329 5.355354\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.757312 0.242688 0.500000 Li\n0.240728 0.759272 0.000000 Li\n0.912626 0.087374 0.000000 Mn\n0.796342 0.610395 0.018398 V\n0.602675 0.812507 0.517822 V\n0.389605 0.203658 0.981602 V\n0.187493 0.397325 0.482178 V\n0.086023 0.913977 0.500000 Ni\n0.977527 0.791453 0.895015 O\n0.905869 0.374105 0.071062 O\n0.803524 0.980447 0.402320 O\n0.642230 0.635286 0.814600 O\n0.625895 0.094131 0.928938 O\n0.650372 0.634553 0.310565 O\n0.364714 0.357770 0.185400 O\n0.354796 0.891279 0.592846 O\n0.365447 0.349628 0.689435 O\n0.208547 0.022473 0.104985 O\n0.108721 0.645204 0.407154 O\n0.019553 0.196476 0.597680 O\n",
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"elements": [
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"formula_full": "Li2 Mn1 V4 Ni1 O12",
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{
"id": "mp-1046926",
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"structure_string": "Mg2 Ti6 P8 O28\n1.0\n7.391758 0.000000 0.000000\n0.000000 7.371164 0.000000\n0.000000 3.038247 9.181082\nMg Ti P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.164406 0.826757 0.513234 Ti\n0.664406 0.173243 0.986766 Ti\n0.835594 0.173243 0.486766 Ti\n0.335594 0.826757 0.013234 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.929459 0.433193 0.697256 P\n0.429459 0.566807 0.802744 P\n0.070541 0.566807 0.302744 P\n0.570541 0.433193 0.197256 P\n0.207140 0.142459 0.678573 P\n0.707140 0.857541 0.821427 P\n0.792860 0.857541 0.321427 P\n0.292860 0.142459 0.178573 P\n0.387704 0.202851 0.598332 O\n0.887704 0.797149 0.901668 O\n0.612296 0.797149 0.401668 O\n0.112296 0.202851 0.098332 O\n0.399023 0.653552 0.634761 O\n0.899023 0.346448 0.865239 O\n0.600977 0.346448 0.365239 O\n0.100977 0.653552 0.134761 O\n0.780564 0.376004 0.607620 O\n0.280564 0.623996 0.892380 O\n0.219436 0.623996 0.392380 O\n0.719436 0.376004 0.107620 O\n0.117690 0.343780 0.665629 O\n0.617690 0.656220 0.834371 O\n0.882310 0.656220 0.334371 O\n0.382310 0.343780 0.165629 O\n0.524961 0.643037 0.155279 O\n0.024961 0.356963 0.344721 O\n0.475039 0.356963 0.844721 O\n0.975039 0.643037 0.655279 O\n0.789136 0.963614 0.156495 O\n0.289136 0.036386 0.343505 O\n0.210864 0.036386 0.843505 O\n0.710864 0.963614 0.656495 O\n0.421210 0.041137 0.101891 O\n0.921210 0.958863 0.398109 O\n0.578790 0.958863 0.898109 O\n0.078790 0.041137 0.601891 O\n",
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}