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{
"id": "mp-542688",
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"structure_string": "La2 H12 Au6 C12 N12 O6\n1.0\n3.402262 -5.892891 0.000000\n3.402262 5.892891 0.000000\n0.000000 0.000000 18.797165\nLa H Au C N O\n2 12 6 12 12 6\ndirect\n0.000000 0.000000 0.250000 La\n0.000000 0.000000 0.750000 La\n0.460213 0.000000 0.291615 H\n0.460213 0.460213 0.791615 H\n0.000000 0.539787 0.791615 H\n0.000000 0.460213 0.291615 H\n0.539787 0.539787 0.291615 H\n0.460213 0.000000 0.208385 H\n0.539787 0.539787 0.208385 H\n0.539787 0.000000 0.791615 H\n0.000000 0.460213 0.208385 H\n0.000000 0.539787 0.708385 H\n0.539787 0.000000 0.708385 H\n0.460213 0.460213 0.708385 H\n0.500000 0.500000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.500000 0.500000 Au\n0.359460 0.359460 0.093112 C\n0.000000 0.359460 0.593112 C\n0.359460 0.000000 0.593112 C\n0.640540 0.000000 0.093112 C\n0.000000 0.640540 0.093112 C\n0.000000 0.640540 0.406888 C\n0.640540 0.000000 0.406888 C\n0.640540 0.640540 0.593112 C\n0.359460 0.359460 0.406888 C\n0.640540 0.640540 0.906888 C\n0.000000 0.359460 0.906888 C\n0.359460 0.000000 0.906888 C\n0.275515 0.275515 0.147675 N\n0.000000 0.275515 0.647675 N\n0.275515 0.000000 0.647675 N\n0.724485 0.000000 0.147675 N\n0.000000 0.724485 0.147675 N\n0.000000 0.724485 0.352325 N\n0.724485 0.000000 0.352325 N\n0.724485 0.724485 0.647675 N\n0.275515 0.275515 0.352325 N\n0.724485 0.724485 0.852325 N\n0.000000 0.275515 0.852325 N\n0.275515 0.000000 0.852325 N\n0.373511 0.000000 0.250000 O\n0.373511 0.373511 0.750000 O\n0.000000 0.626489 0.750000 O\n0.000000 0.373511 0.250000 O\n0.626489 0.626489 0.250000 O\n0.626489 0.000000 0.750000 O\n",
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"formula_full": "La2 H12 Au6 C12 N12 O6",
"formula_reduced": "LaH6Au3C6(N2O)3",
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"spacegroup": 193
},
{
"id": "mp-504871",
"created_at": "2022-09-04T14:44:53.661507Z",
"structure_string": "Sr4 V8 Cu4 O28\n1.0\n5.538994 0.000000 0.000000\n0.000000 7.515764 0.000000\n0.000000 0.000000 14.705481\nSr V Cu O\n4 8 4 28\ndirect\n0.250000 0.616239 0.698951 Sr\n0.750000 0.383761 0.301049 Sr\n0.750000 0.116239 0.801049 Sr\n0.250000 0.883761 0.198951 Sr\n0.250000 0.357494 0.888476 V\n0.750000 0.642506 0.111524 V\n0.750000 0.857494 0.611524 V\n0.250000 0.142506 0.388476 V\n0.250000 0.885738 0.911423 V\n0.750000 0.114262 0.088577 V\n0.750000 0.385738 0.588577 V\n0.250000 0.614262 0.411423 V\n0.250000 0.111219 0.636353 Cu\n0.750000 0.888781 0.363647 Cu\n0.750000 0.611219 0.863647 Cu\n0.250000 0.388781 0.136353 Cu\n0.250000 0.427099 0.994738 O\n0.750000 0.572901 0.005262 O\n0.750000 0.927099 0.505262 O\n0.250000 0.072901 0.494738 O\n0.250000 0.117241 0.869954 O\n0.750000 0.882759 0.130046 O\n0.750000 0.617241 0.630046 O\n0.250000 0.382759 0.369954 O\n0.002674 0.563706 0.172010 O\n0.502674 0.436294 0.827990 O\n0.997326 0.063706 0.327990 O\n0.497326 0.936294 0.672010 O\n0.997326 0.436294 0.827990 O\n0.497326 0.563706 0.172010 O\n0.002674 0.936294 0.672010 O\n0.502674 0.063706 0.327990 O\n0.502305 0.704443 0.358099 O\n0.002305 0.295557 0.641901 O\n0.497695 0.204443 0.141901 O\n0.997695 0.795557 0.858099 O\n0.497695 0.295557 0.641901 O\n0.997695 0.704443 0.358099 O\n0.502305 0.795557 0.858099 O\n0.002305 0.204443 0.141901 O\n0.250000 0.634750 0.525325 O\n0.750000 0.365250 0.474675 O\n0.750000 0.134750 0.974675 O\n0.250000 0.865250 0.025325 O\n",
"nsites": 44,
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"elements": [
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],
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"formula_full": "Sr4 V8 Cu4 O28",
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},
{
"id": "mp-1176660",
"created_at": "2022-09-04T14:39:14.287006Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n-6.214201 0.000000 0.000000\n0.199388 9.696638 0.000000\n-0.091816 -4.718273 -9.017935\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.017653 0.765719 0.763567 Li\n0.489451 0.759956 0.259609 Li\n0.512163 0.231234 0.737232 Li\n0.520291 0.240558 0.241716 Li\n0.751406 0.660610 0.932596 Mn\n0.744781 0.661872 0.434485 Mn\n0.244320 0.338204 0.567853 Mn\n0.253976 0.338755 0.066948 Mn\n0.254853 0.571680 0.924257 P\n0.249440 0.570728 0.424575 P\n0.754704 0.427174 0.575671 P\n0.743582 0.429230 0.075795 P\n0.744999 0.934850 0.609573 C\n0.736311 0.933638 0.106525 C\n0.239611 0.066536 0.889886 C\n0.285177 0.067311 0.392977 C\n0.771300 0.877398 0.962737 O\n0.743163 0.878368 0.463849 O\n0.223108 0.928546 0.797757 O\n0.770221 0.819259 0.644013 O\n0.303795 0.929789 0.301991 O\n0.723050 0.816991 0.141183 O\n0.061099 0.678125 0.947227 O\n0.448505 0.669695 0.914675 O\n0.048534 0.657613 0.419438 O\n0.436401 0.687258 0.441366 O\n0.799985 0.581072 0.717874 O\n0.242675 0.536201 0.559412 O\n0.715343 0.583719 0.219412 O\n0.283253 0.537128 0.058312 O\n0.725382 0.462658 0.940696 O\n0.231558 0.415080 0.781884 O\n0.713912 0.463653 0.444140 O\n0.277715 0.415954 0.281377 O\n0.941791 0.312506 0.539307 O\n0.556866 0.338854 0.596459 O\n0.561868 0.310700 0.065813 O\n0.950004 0.345427 0.073046 O\n0.263468 0.183399 0.856200 O\n0.722637 0.072246 0.700537 O\n0.289577 0.184766 0.359457 O\n0.715570 0.071628 0.195892 O\n0.256409 0.121821 0.537388 O\n0.232460 0.122090 0.035298 O\n",
"nsites": 44,
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"elements": [
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"C",
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],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.650779325069565,
"density_atomic": 0.08097278871808646,
"volume": 543.3924247464131,
"volume_molar": 7.43724015850138,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
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"updated_at": "2021-11-28T01:34:38.934000Z",
"spacegroup": 1
},
{
"id": "mp-757413",
"created_at": "2022-09-04T14:46:58.181378Z",
"structure_string": "Li4 Si8 Ni8 O26\n1.0\n6.750400 0.000000 0.000000\n1.671447 7.688182 0.000000\n1.634345 3.650664 9.311339\nLi Si Ni O\n4 8 8 26\ndirect\n0.778788 0.500765 0.882296 Li\n0.248619 0.968246 0.575538 Li\n0.751381 0.031754 0.424462 Li\n0.221212 0.499235 0.117704 Li\n0.271009 0.582886 0.821356 Si\n0.727559 0.860852 0.713999 Si\n0.379810 0.159571 0.716084 Si\n0.921646 0.170487 0.715064 Si\n0.078354 0.829513 0.284936 Si\n0.620190 0.840429 0.283916 Si\n0.272441 0.139148 0.286001 Si\n0.728991 0.417114 0.178644 Si\n0.087089 0.190816 0.992458 Ni\n0.571428 0.194318 0.988132 Ni\n0.578249 0.555576 0.615314 Ni\n0.079877 0.558986 0.613115 Ni\n0.920123 0.441014 0.386885 Ni\n0.421751 0.444424 0.384686 Ni\n0.428572 0.805682 0.011868 Ni\n0.912911 0.809184 0.007542 Ni\n0.858437 0.116848 0.886725 O\n0.209130 0.705100 0.926343 O\n0.507469 0.465272 0.841434 O\n0.092232 0.455059 0.837142 O\n0.716499 0.760742 0.888056 O\n0.390272 0.101453 0.887524 O\n0.861337 0.387105 0.608009 O\n0.405649 0.368939 0.607214 O\n0.280173 0.706260 0.645651 O\n0.791051 0.724538 0.623510 O\n0.164551 0.123140 0.693570 O\n0.512267 0.995384 0.656866 O\n0.875729 0.021111 0.651420 O\n0.124271 0.978889 0.348580 O\n0.487733 0.004616 0.343134 O\n0.835449 0.876860 0.306430 O\n0.208949 0.275462 0.376490 O\n0.719827 0.293740 0.354349 O\n0.594351 0.631061 0.392786 O\n0.138663 0.612895 0.391991 O\n0.609728 0.898547 0.112476 O\n0.283501 0.239258 0.111944 O\n0.907768 0.544941 0.162858 O\n0.492531 0.534728 0.158566 O\n0.790870 0.294900 0.073657 O\n0.141563 0.883152 0.113275 O\n",
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"formula_full": "Li4 Si8 Ni8 O26",
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"spacegroup": 2
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{
"id": "mp-30059",
"created_at": "2022-09-04T14:42:54.187380Z",
"structure_string": "Tl8 Sb12 O36\n1.0\n9.590753 0.000000 0.000000\n0.000000 9.590753 0.000000\n0.000000 0.000000 9.590753\nTl Sb O\n8 12 36\ndirect\n0.638547 0.361453 0.638547 Tl\n0.361453 0.638547 0.638547 Tl\n0.638547 0.638547 0.361453 Tl\n0.361453 0.361453 0.361453 Tl\n0.861453 0.138547 0.861453 Tl\n0.138547 0.861453 0.861453 Tl\n0.861453 0.861453 0.138547 Tl\n0.138547 0.138547 0.138547 Tl\n0.837326 0.000000 0.500000 Sb\n0.000000 0.500000 0.837326 Sb\n0.500000 0.837326 0.000000 Sb\n0.000000 0.500000 0.162674 Sb\n0.500000 0.162674 0.000000 Sb\n0.162674 0.000000 0.500000 Sb\n0.662674 0.500000 0.000000 Sb\n0.500000 0.000000 0.662674 Sb\n0.000000 0.662674 0.500000 Sb\n0.500000 0.000000 0.337326 Sb\n0.000000 0.337326 0.500000 Sb\n0.337326 0.500000 0.000000 Sb\n0.788722 0.505875 0.164449 O\n0.788722 0.494125 0.835551 O\n0.211278 0.505875 0.835551 O\n0.494125 0.835551 0.788722 O\n0.835551 0.211278 0.505875 O\n0.835551 0.788722 0.494125 O\n0.505875 0.164449 0.788722 O\n0.164449 0.788722 0.505875 O\n0.505875 0.835551 0.211278 O\n0.494125 0.164449 0.211278 O\n0.164449 0.211278 0.494125 O\n0.211278 0.494125 0.164449 O\n0.711278 0.994125 0.335551 O\n0.711278 0.005875 0.664449 O\n0.288722 0.994125 0.664449 O\n0.005875 0.664449 0.711278 O\n0.664449 0.288722 0.994125 O\n0.664449 0.711278 0.005875 O\n0.994125 0.335551 0.711278 O\n0.335551 0.711278 0.994125 O\n0.363109 0.000000 0.000000 O\n0.000000 0.363109 0.000000 O\n0.000000 0.000000 0.363109 O\n0.000000 0.636891 0.000000 O\n0.000000 0.000000 0.636891 O\n0.636891 0.000000 0.000000 O\n0.136891 0.500000 0.500000 O\n0.500000 0.136891 0.500000 O\n0.500000 0.500000 0.136891 O\n0.500000 0.863109 0.500000 O\n0.500000 0.500000 0.863109 O\n0.863109 0.500000 0.500000 O\n0.288722 0.005875 0.335551 O\n0.335551 0.288722 0.005875 O\n0.005875 0.335551 0.288722 O\n0.994125 0.664449 0.288722 O\n",
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"formula_full": "Tl8 Sb12 O36",
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},
{
"id": "mp-559955",
"created_at": "2022-09-04T14:46:15.016576Z",
"structure_string": "Pr12 Si8 S34\n1.0\n9.041087 0.000000 0.000000\n0.120305 10.074747 0.000000\n0.781739 1.994073 14.220365\nPr Si S\n12 8 34\ndirect\n0.668215 0.588831 0.657760 Pr\n0.106560 0.385029 0.816543 Pr\n0.551824 0.261472 0.998774 Pr\n0.630027 0.934018 0.324626 Pr\n0.893440 0.614971 0.183457 Pr\n0.981292 0.230825 0.540489 Pr\n0.083626 0.080103 0.165678 Pr\n0.916374 0.919897 0.834322 Pr\n0.369973 0.065982 0.675374 Pr\n0.448176 0.738528 0.001226 Pr\n0.331785 0.411169 0.342240 Pr\n0.018708 0.769175 0.459511 Pr\n0.769329 0.562432 0.901176 Si\n0.751005 0.500606 0.416220 Si\n0.725278 0.941379 0.605639 Si\n0.250926 0.060082 0.922782 Si\n0.749074 0.939918 0.077218 Si\n0.274722 0.058621 0.394361 Si\n0.248995 0.499394 0.583780 Si\n0.230671 0.437568 0.098824 Si\n0.742052 0.114117 0.148682 S\n0.340411 0.001435 0.056443 S\n0.990499 0.627773 0.885502 S\n0.703278 0.692157 0.459341 S\n0.300145 0.911635 0.303445 S\n0.699855 0.088365 0.696555 S\n0.247124 0.612904 0.166992 S\n0.015302 0.492020 0.623238 S\n0.306041 0.632827 0.461296 S\n0.815306 0.018581 0.467763 S\n0.644793 0.470816 0.293841 S\n0.107451 0.201303 0.345564 S\n0.041382 0.147494 0.951784 S\n0.257948 0.885883 0.851318 S\n0.930777 0.856684 0.277874 S\n0.383057 0.212457 0.839125 S\n0.958618 0.852506 0.048216 S\n0.633430 0.717586 0.833656 S\n0.659589 0.998565 0.943557 S\n0.752876 0.387096 0.833008 S\n0.892549 0.798697 0.654436 S\n0.296722 0.307843 0.540659 S\n0.355207 0.529184 0.706159 S\n0.184694 0.981419 0.532237 S\n0.693959 0.367173 0.538704 S\n0.616943 0.787543 0.160875 S\n0.984698 0.507980 0.376762 S\n0.069223 0.143316 0.722126 S\n0.517650 0.846418 0.603528 S\n0.366570 0.282414 0.166344 S\n0.678659 0.518626 0.043022 S\n0.321341 0.481374 0.956978 S\n0.009501 0.372227 0.114498 S\n0.482350 0.153582 0.396472 S\n",
"nsites": 54,
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"volume": 1295.2856105608507,
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"formula_full": "Pr12 Si8 S34",
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"energy": -337.69371242999995,
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{
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