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{
"id": "mp-743881",
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"structure_string": "K4 V6 P8 H8 O38\n1.0\n8.731701 0.000000 0.000000\n-0.053255 -9.309719 0.000000\n-4.271365 0.016605 -9.909433\nK V P H O\n4 6 8 8 38\ndirect\n0.251973 0.178578 0.498283 K\n0.251018 0.610916 0.999970 K\n0.748027 0.821422 0.501717 K\n0.748982 0.389084 0.000030 K\n0.115885 0.249758 0.786598 V\n0.275958 0.744069 0.510006 V\n0.356390 0.246362 0.165666 V\n0.643610 0.753638 0.834334 V\n0.724042 0.255931 0.489994 V\n0.884115 0.750242 0.213402 V\n0.302595 0.949814 0.762647 P\n0.146530 0.502638 0.266572 P\n0.356075 0.503456 0.732987 P\n0.199013 0.952298 0.237343 P\n0.800987 0.047702 0.762657 P\n0.643925 0.496544 0.267013 P\n0.853470 0.497362 0.733428 P\n0.697405 0.050186 0.237353 P\n0.039624 0.581370 0.646051 H\n0.130744 0.928613 0.860790 H\n0.544278 0.421251 0.648157 H\n0.624835 0.067609 0.854856 H\n0.375165 0.932391 0.145144 H\n0.455722 0.578749 0.351843 H\n0.869256 0.071387 0.139210 H\n0.960376 0.418630 0.353949 H\n0.012252 0.736844 0.381272 O\n0.225284 0.871651 0.857042 O\n0.059437 0.394837 0.333035 O\n0.010504 0.918825 0.177831 O\n0.019356 0.601196 0.161374 O\n0.275340 0.409976 0.806685 O\n0.217674 0.588377 0.619958 O\n0.279285 0.112685 0.766380 O\n0.216319 0.895483 0.616424 O\n0.283615 0.901502 0.384196 O\n0.224337 0.115194 0.232148 O\n0.285250 0.590288 0.377574 O\n0.228700 0.410246 0.194603 O\n0.481155 0.603023 0.839226 O\n0.490909 0.918655 0.822299 O\n0.443722 0.395540 0.668224 O\n0.276220 0.872868 0.144141 O\n0.250539 0.233206 0.998017 O\n0.481439 0.738318 0.610191 O\n0.518561 0.261682 0.389809 O\n0.723780 0.127132 0.855859 O\n0.556278 0.604460 0.331776 O\n0.509091 0.081345 0.177701 O\n0.518845 0.396977 0.160774 O\n0.771300 0.589754 0.805397 O\n0.714750 0.409712 0.622426 O\n0.775663 0.884806 0.767852 O\n0.716385 0.098498 0.615804 O\n0.783681 0.104517 0.383576 O\n0.720715 0.887315 0.233620 O\n0.782326 0.411623 0.380042 O\n0.724660 0.590024 0.193315 O\n0.980644 0.398804 0.838626 O\n0.989496 0.081175 0.822169 O\n0.940563 0.605163 0.666965 O\n0.774716 0.128349 0.142958 O\n0.749461 0.766794 0.001983 O\n0.987748 0.263156 0.618728 O\n",
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"formula_full": "K4 V6 P8 H8 O38",
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"spacegroup": 2
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{
"id": "mp-1192469",
"created_at": "2022-09-04T14:39:49.195042Z",
"structure_string": "Ir2 Se6 Br18\n1.0\n8.151353 0.000000 0.000000\n3.231606 8.046380 0.000000\n0.989534 1.709072 13.788835\nIr Se Br\n2 6 18\ndirect\n0.725578 0.779283 0.750292 Ir\n0.274422 0.220717 0.249708 Ir\n0.860275 0.919731 0.627006 Se\n0.139725 0.080269 0.372994 Se\n0.849337 0.851927 0.881492 Se\n0.150663 0.148073 0.118508 Se\n0.956407 0.502431 0.748868 Se\n0.043593 0.497569 0.251132 Se\n0.429533 0.012768 0.745896 Br\n0.570467 0.987232 0.254104 Br\n0.634116 0.602918 0.894602 Br\n0.365884 0.397082 0.105398 Br\n0.621014 0.628247 0.637002 Br\n0.378986 0.371753 0.362998 Br\n0.744833 0.938124 0.471515 Br\n0.255167 0.061876 0.528485 Br\n0.742890 0.213435 0.642838 Br\n0.257110 0.786565 0.357162 Br\n0.105048 0.914362 0.818066 Br\n0.894952 0.085638 0.181934 Br\n0.665169 0.115286 0.929502 Br\n0.334831 0.884714 0.070498 Br\n0.149325 0.514513 0.613108 Br\n0.850675 0.485487 0.386892 Br\n0.156912 0.446253 0.879454 Br\n0.843088 0.553747 0.120546 Br\n",
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],
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"volume": 904.3942958924393,
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"formula_full": "Ir2 Se6 Br18",
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},
{
"id": "mp-1235322",
"created_at": "2022-09-04T14:39:49.195655Z",
"structure_string": "Ba2 Li1 Sm1 Co1 Cu2 O7\n1.0\n3.827668 0.000000 0.000000\n0.000000 4.002341 0.000000\n0.000000 0.000000 12.737859\nBa Li Sm Co Cu O\n2 1 1 1 2 7\ndirect\n0.500000 0.521730 0.214242 Ba\n0.500000 0.521730 0.785758 Ba\n0.500000 0.355335 0.000000 Li\n0.500000 0.505671 0.500000 Sm\n0.000000 0.945186 0.000000 Co\n0.000000 0.007665 0.378579 Cu\n0.000000 0.007665 0.621421 Cu\n0.500000 0.005925 0.381751 O\n0.500000 0.005925 0.618249 O\n0.000000 0.974604 0.144630 O\n0.000000 0.974604 0.855370 O\n0.000000 0.506838 0.380356 O\n0.000000 0.506838 0.619644 O\n0.000000 0.460282 0.000000 O\n",
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],
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"density": 6.21173456865306,
"density_atomic": 0.0717436138824806,
"volume": 195.13931961850508,
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"formula_full": "Ba2 Li1 Sm1 Co1 Cu2 O7",
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"spacegroup": 25
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{
"id": "mp-731799",
"created_at": "2022-09-04T14:39:49.177352Z",
"structure_string": "Mg12 C6 Cl6 O36\n1.0\n7.518464 0.000000 0.000000\n-2.521009 13.127566 0.000000\n-2.496404 -6.530000 11.481347\nMg C Cl O\n12 6 6 36\ndirect\n0.660137 0.397878 0.417314 Mg\n0.264549 0.019828 0.602089 Mg\n0.244696 0.581769 0.980396 Mg\n0.764665 0.600914 0.019964 Mg\n0.156870 0.413353 0.396014 Mg\n0.744045 0.980539 0.581191 Mg\n0.134462 0.595383 0.252462 Mg\n0.540047 0.658967 0.404787 Mg\n0.882742 0.748625 0.340582 Mg\n0.039813 0.406856 0.658123 Mg\n0.635318 0.253861 0.595581 Mg\n0.382898 0.343059 0.747515 Mg\n0.864831 0.547279 0.387553 C\n0.319251 0.841439 0.452908 C\n0.477449 0.611945 0.158786 C\n0.819148 0.453359 0.841322 C\n0.363122 0.386769 0.545413 C\n0.978861 0.159996 0.613141 C\n0.539836 0.328951 0.147797 Cl\n0.195067 0.820570 0.673286 Cl\n0.387097 0.852963 0.178371 Cl\n0.701656 0.673925 0.821970 Cl\n0.017301 0.141741 0.333094 Cl\n0.876741 0.177064 0.850748 Cl\n0.540214 0.282493 0.240226 O\n0.260761 0.959730 0.719363 O\n0.301751 0.759887 0.040677 O\n0.761268 0.719252 0.960083 O\n0.029273 0.233611 0.285150 O\n0.798205 0.038573 0.757720 O\n0.913680 0.456923 0.382024 O\n0.458101 0.924650 0.542428 O\n0.532340 0.616271 0.074006 O\n0.958277 0.541982 0.925671 O\n0.410574 0.378889 0.454361 O\n0.032980 0.074878 0.617620 O\n0.712209 0.559113 0.418538 O\n0.155029 0.861383 0.441142 O\n0.293894 0.580606 0.139826 O\n0.654234 0.441092 0.860505 O\n0.210407 0.417651 0.556955 O\n0.794806 0.140773 0.581709 O\n0.959511 0.618796 0.363035 O\n0.341393 0.745703 0.381695 O\n0.596195 0.638176 0.254791 O\n0.841505 0.383579 0.745372 O\n0.459243 0.364349 0.617864 O\n0.097135 0.256421 0.638770 O\n0.280599 0.514305 0.330586 O\n0.768212 0.815758 0.482511 O\n0.953406 0.671048 0.185028 O\n0.267625 0.486614 0.814751 O\n0.782359 0.330370 0.515229 O\n0.454056 0.186086 0.671849 O\n0.882584 0.541448 0.128018 O\n0.341405 0.584041 0.458239 O\n0.757384 0.875742 0.413055 O\n0.840213 0.459557 0.584992 O\n0.383711 0.128285 0.543287 O\n0.256056 0.414929 0.872517 O\n",
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"formula_full": "Mg12 C6 Cl6 O36",
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"spacegroup": 1
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{
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"structure_string": "Rb1 Np1 O3\n1.0\n4.331457 0.000000 0.000000\n0.000000 4.331457 0.000000\n0.000000 0.000000 4.331457\nRb Np O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Np\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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"structure_string": "Ba4 Co4 O10\n1.0\n-2.828766 2.845590 8.715859\n2.828766 -2.845590 8.715859\n2.828766 2.845590 -8.715859\nBa Co O\n4 4 10\ndirect\n0.885257 0.384287 0.492263 Ba\n0.114743 0.607006 0.499029 Ba\n0.392023 0.884287 0.499029 Ba\n0.607977 0.107006 0.492263 Ba\n0.000000 0.996079 0.996079 Co\n0.500000 0.496079 0.996079 Co\n0.816796 0.773091 0.089887 Co\n0.183204 0.273091 0.956295 Co\n0.750933 0.749611 0.495898 O\n0.249067 0.744964 0.998678 O\n0.753714 0.249611 0.998678 O\n0.246286 0.244964 0.495898 O\n0.826167 0.836632 0.967965 O\n0.173833 0.141798 0.010464 O\n0.368666 0.336632 0.010464 O\n0.631334 0.641798 0.967965 O\n0.897174 0.102532 0.499706 O\n0.102826 0.602532 0.205358 O\n",
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{
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{
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{
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"volume": 384.10735304403124,
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"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
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},
{
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"created_at": "2022-09-04T14:39:49.177929Z",
"structure_string": "Eu2 Cu6 P5\n1.0\n-2.027290 2.027290 12.379194\n2.027290 -2.027290 12.379194\n2.027290 2.027290 -12.379194\nEu Cu P\n2 6 5\ndirect\n0.648876 0.648876 0.000000 Eu\n0.351124 0.351124 0.000000 Eu\n0.447498 0.947498 0.500000 Cu\n0.947498 0.447498 0.500000 Cu\n0.552502 0.052502 0.500000 Cu\n0.052502 0.552502 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 0.000000 P\n0.894878 0.894878 0.000000 P\n0.105122 0.105122 0.000000 P\n0.802259 0.802259 0.000000 P\n0.197741 0.197741 0.000000 P\n",
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"volume": 203.509232594937,
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"formula_full": "Eu2 Cu6 P5",
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"energy": -78.79483244,
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{
"id": "mp-765004",
"created_at": "2022-09-04T14:39:49.183321Z",
"structure_string": "Li6 Fe4 C4 O16\n1.0\n5.148828 0.000000 0.000000\n0.000000 6.891095 0.000000\n0.000000 2.116760 10.967735\nLi Fe C O\n6 4 4 16\ndirect\n0.903579 0.873797 0.787162 Li\n0.096421 0.873797 0.287162 Li\n0.574112 0.213225 0.929942 Li\n0.425888 0.213225 0.429942 Li\n0.391889 0.125188 0.715230 Li\n0.608111 0.125188 0.215230 Li\n0.120348 0.490513 0.843656 Fe\n0.604246 0.513162 0.656319 Fe\n0.879652 0.490513 0.343656 Fe\n0.395754 0.513162 0.156319 Fe\n0.445745 0.799683 0.924210 C\n0.554255 0.799683 0.424210 C\n0.921353 0.204163 0.570775 C\n0.078647 0.204163 0.070775 C\n0.552559 0.953121 0.857298 O\n0.447441 0.953121 0.357298 O\n0.213959 0.743912 0.893466 O\n0.786041 0.743912 0.393466 O\n0.439228 0.704675 0.518910 O\n0.877149 0.621117 0.740821 O\n0.560772 0.704675 0.018910 O\n0.122851 0.621117 0.240821 O\n0.393228 0.356909 0.788441 O\n0.944963 0.288282 0.973668 O\n0.606772 0.356909 0.288441 O\n0.055037 0.288282 0.473668 O\n0.669983 0.243185 0.573277 O\n0.330017 0.243185 0.073277 O\n0.035133 0.092596 0.658008 O\n0.964867 0.092596 0.158008 O\n",
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"formula_full": "Li6 Fe4 C4 O16",
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}
]
}