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{
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"structure_string": "Cs4 Cu6 P8 O28\n1.0\n11.046840 0.000000 0.000000\n0.000000 7.892492 0.000000\n0.000000 1.947665 7.775049\nCs Cu P O\n4 6 8 28\ndirect\n0.685647 0.460082 0.744822 Cs\n0.814353 0.960082 0.744822 Cs\n0.314353 0.539918 0.255178 Cs\n0.185647 0.039918 0.255178 Cs\n0.891653 0.728185 0.282694 Cu\n0.500000 0.000000 0.000000 Cu\n0.391653 0.771815 0.717306 Cu\n0.608347 0.228185 0.282694 Cu\n0.000000 0.500000 0.000000 Cu\n0.108347 0.271815 0.717306 Cu\n0.951042 0.337376 0.380912 P\n0.342061 0.346513 0.868150 P\n0.048958 0.662624 0.619088 P\n0.451042 0.162624 0.619088 P\n0.842061 0.153487 0.131850 P\n0.157939 0.846513 0.868150 P\n0.548958 0.837376 0.380912 P\n0.657939 0.653487 0.131850 P\n0.091284 0.712526 0.009727 O\n0.601546 0.473628 0.152494 O\n0.646267 0.713189 0.313249 O\n0.124276 0.514768 0.577322 O\n0.796160 0.659593 0.099751 O\n0.954004 0.603449 0.761505 O\n0.101546 0.026372 0.847506 O\n0.408716 0.212526 0.009727 O\n0.703840 0.159593 0.099751 O\n0.545996 0.103449 0.761505 O\n0.353733 0.286811 0.686751 O\n0.296160 0.840407 0.900249 O\n0.203840 0.340407 0.900249 O\n0.494948 0.713110 0.541212 O\n0.375724 0.014768 0.577322 O\n0.994948 0.786890 0.458788 O\n0.624276 0.985232 0.422678 O\n0.908716 0.287474 0.990273 O\n0.853733 0.213189 0.313249 O\n0.045996 0.396551 0.238495 O\n0.398454 0.526372 0.847506 O\n0.898454 0.973628 0.152494 O\n0.454004 0.896551 0.238495 O\n0.146267 0.786811 0.686751 O\n0.505052 0.286890 0.458788 O\n0.005052 0.213110 0.541212 O\n0.875724 0.485232 0.422678 O\n0.591284 0.787474 0.990273 O\n",
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"formula_full": "Cs4 Cu6 P8 O28",
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{
"id": "mp-1224864",
"created_at": "2022-09-04T14:48:06.227189Z",
"structure_string": "Ga2 Ag2 Se3 S1\n1.0\n3.006004 6.266680 0.000000\n-3.006004 6.266680 0.000000\n0.000000 2.808722 5.272115\nGa Ag Se S\n2 2 3 1\ndirect\n0.740401 0.503183 0.619459 Ga\n0.496817 0.259599 0.380541 Ga\n0.256577 0.985998 0.137103 Ag\n0.014002 0.743423 0.862897 Ag\n0.842935 0.157065 0.000000 Se\n0.624635 0.874617 0.721230 Se\n0.125383 0.375365 0.278770 Se\n0.409250 0.590750 0.500000 S\n",
"nsites": 8,
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"formula_full": "Ga2 Ag2 Se3 S1",
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"formula_anonymous": "AB2C2D3",
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"spacegroup": 5
},
{
"id": "mp-1033561",
"created_at": "2022-09-04T14:47:31.832007Z",
"structure_string": "Rb1 Mg6 Sb1 O8\n1.0\n9.039098 0.000000 0.000000\n-0.000000 4.678868 0.000000\n0.000000 0.000000 4.678868\nRb Mg Sb O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.235189 0.000000 0.500000 Mg\n0.764811 -0.000000 0.500000 Mg\n0.235189 0.500000 0.000000 Mg\n0.764811 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Sb\n0.267570 -0.000000 0.000000 O\n0.732430 0.000000 -0.000000 O\n0.252257 0.500000 0.500000 O\n0.747743 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"spacegroup": 123
},
{
"id": "mp-1041240",
"created_at": "2022-09-04T14:48:06.244911Z",
"structure_string": "Sb6 P6 O26\n1.0\n6.719355 0.000000 0.000000\n0.000000 7.825800 0.000000\n0.000000 0.638882 11.389900\nSb P O\n6 6 26\ndirect\n0.250000 0.651039 0.201070 Sb\n0.750000 0.348961 0.798930 Sb\n0.250000 0.250844 0.469005 Sb\n0.500000 0.000000 0.000000 Sb\n0.750000 0.749156 0.530995 Sb\n0.000000 0.000000 0.000000 Sb\n0.250000 0.819704 0.472191 P\n0.750000 0.180296 0.527809 P\n0.250000 0.245153 0.771385 P\n0.750000 0.754847 0.228615 P\n0.750000 0.668369 0.881467 P\n0.250000 0.331631 0.118533 P\n0.750000 0.605047 0.749115 O\n0.566317 0.219874 0.452859 O\n0.250000 0.169135 0.649697 O\n0.558242 0.765295 0.905445 O\n0.750000 0.311066 0.629834 O\n0.750000 0.127872 0.887110 O\n0.250000 0.688934 0.370166 O\n0.058242 0.234705 0.094555 O\n0.250000 0.004754 0.412620 O\n0.750000 0.995246 0.587380 O\n0.061779 0.356688 0.791005 O\n0.250000 0.872128 0.112890 O\n0.561779 0.643312 0.208995 O\n0.750000 0.481696 0.945634 O\n0.750000 0.830865 0.350303 O\n0.441758 0.234705 0.094555 O\n0.933683 0.219874 0.452859 O\n0.433683 0.780126 0.547141 O\n0.438221 0.356688 0.791005 O\n0.250000 0.394953 0.250885 O\n0.750000 0.909758 0.133747 O\n0.250000 0.090242 0.866253 O\n0.938221 0.643312 0.208995 O\n0.941758 0.765295 0.905445 O\n0.066317 0.780126 0.547141 O\n0.250000 0.518304 0.054366 O\n",
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"elements": [
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"density": 3.694053940259232,
"density_atomic": 0.063446453964317,
"volume": 598.9302415761742,
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"formula_full": "Sb6 P6 O26",
"formula_reduced": "Sb3P3O13",
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"energy": -270.64992522,
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"spacegroup": 11
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{
"id": "mp-657378",
"created_at": "2022-09-04T14:47:36.454743Z",
"structure_string": "Na12 Si8 P4 O32\n1.0\n7.264786 0.000000 0.000000\n0.000000 11.214406 0.000000\n0.000000 0.000000 11.335341\nNa Si P O\n12 8 4 32\ndirect\n0.783584 0.427448 0.487224 Na\n0.716416 0.572552 0.987224 Na\n0.528298 0.835398 0.494392 Na\n0.134527 0.475896 0.928047 Na\n0.471702 0.335398 0.005608 Na\n0.634527 0.024104 0.071953 Na\n0.216416 0.927448 0.012776 Na\n0.865473 0.975896 0.571953 Na\n0.028298 0.664602 0.505608 Na\n0.971702 0.164602 0.994392 Na\n0.365473 0.524104 0.428047 Na\n0.283584 0.072552 0.512776 Na\n0.279723 0.177831 0.218983 Si\n0.877238 0.868512 0.872904 Si\n0.720277 0.677831 0.281017 Si\n0.622762 0.131488 0.372904 Si\n0.122762 0.368512 0.627096 Si\n0.220277 0.822169 0.718983 Si\n0.779723 0.322169 0.781017 Si\n0.377238 0.631488 0.127096 Si\n0.382374 0.276376 0.737016 P\n0.117626 0.723624 0.237016 P\n0.882374 0.223624 0.262984 P\n0.617626 0.776376 0.762984 P\n0.677014 0.570883 0.368707 O\n0.219298 0.684509 0.664497 O\n0.280702 0.315491 0.164497 O\n0.822986 0.429117 0.868707 O\n0.719298 0.815491 0.335503 O\n0.922430 0.662283 0.204413 O\n0.164049 0.309655 0.053859 O\n0.246930 0.397993 0.752385 O\n0.405479 0.541227 0.023802 O\n0.924790 0.309452 0.668112 O\n0.094521 0.458773 0.523802 O\n0.177014 0.929117 0.631293 O\n0.577570 0.337717 0.704413 O\n0.835951 0.809655 0.446141 O\n0.780702 0.184509 0.835503 O\n0.424790 0.190548 0.331888 O\n0.077570 0.162283 0.295587 O\n0.280997 0.256515 0.604397 O\n0.335951 0.690345 0.553859 O\n0.575210 0.690548 0.168112 O\n0.664049 0.190345 0.946141 O\n0.594521 0.041227 0.476198 O\n0.780997 0.243485 0.395603 O\n0.422430 0.837717 0.795587 O\n0.075210 0.809452 0.831888 O\n0.746930 0.102007 0.247615 O\n0.905479 0.958773 0.976198 O\n0.322986 0.070883 0.131293 O\n0.219003 0.743485 0.104397 O\n0.253070 0.602007 0.252385 O\n0.719003 0.756515 0.895603 O\n0.753070 0.897993 0.747615 O\n",
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{
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"structure_string": "K6 Lu2 B4 O12\n1.0\n5.514164 0.000000 0.000000\n0.000000 6.783792 0.000000\n0.000000 0.000000 9.330344\nK Lu B O\n6 2 4 12\ndirect\n0.000000 0.267364 0.667699 K\n0.000000 0.732636 0.332301 K\n0.500000 0.232636 0.167699 K\n0.500000 0.767364 0.832301 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.263980 0.334021 B\n0.000000 0.736020 0.665979 B\n0.500000 0.236020 0.834021 B\n0.500000 0.763980 0.165979 B\n0.218803 0.302534 0.403996 O\n0.781197 0.697466 0.596004 O\n0.218803 0.697466 0.596004 O\n0.281197 0.197466 0.903996 O\n0.781197 0.302534 0.403996 O\n0.718803 0.802534 0.096004 O\n0.281197 0.802534 0.096004 O\n0.718803 0.197466 0.903996 O\n0.000000 0.189526 0.194407 O\n0.000000 0.810474 0.805593 O\n0.500000 0.310474 0.694407 O\n0.500000 0.689526 0.305593 O\n",
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{
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"structure_string": "Fe4 S16 N16 Cl12\n1.0\n13.612383 0.000000 0.000000\n0.000000 6.621547 0.000000\n0.000000 2.229642 13.050594\nFe S N Cl\n4 16 16 12\ndirect\n0.010602 0.777438 0.189050 Fe\n0.989398 0.222562 0.810950 Fe\n0.510602 0.222562 0.310950 Fe\n0.489398 0.777438 0.689050 Fe\n0.409616 0.121502 0.822184 S\n0.090384 0.121502 0.322184 S\n0.837230 0.233786 0.530025 S\n0.783913 0.961495 0.826734 S\n0.716087 0.961495 0.326734 S\n0.283913 0.038505 0.673266 S\n0.216087 0.038505 0.173266 S\n0.909616 0.878498 0.677816 S\n0.337230 0.766214 0.969975 S\n0.662770 0.233786 0.030025 S\n0.590384 0.878498 0.177816 S\n0.795661 0.330096 0.193399 S\n0.295661 0.669904 0.306601 S\n0.204339 0.669904 0.806601 S\n0.162770 0.766214 0.469975 S\n0.704339 0.330096 0.693399 S\n0.381870 0.982231 0.928621 N\n0.395595 0.991058 0.724898 N\n0.895595 0.008942 0.775102 N\n0.604405 0.008942 0.275102 N\n0.709047 0.138387 0.780665 N\n0.287465 0.636466 0.892629 N\n0.618130 0.017769 0.071379 N\n0.790953 0.138387 0.280665 N\n0.209047 0.861613 0.719335 N\n0.104405 0.991058 0.224898 N\n0.212535 0.636466 0.392629 N\n0.290953 0.861613 0.219335 N\n0.712535 0.363534 0.107371 N\n0.787465 0.363534 0.607371 N\n0.881870 0.017769 0.571379 N\n0.118130 0.982231 0.428621 N\n0.891234 0.902683 0.086048 Cl\n0.050623 0.363081 0.661872 Cl\n0.949377 0.636919 0.338128 Cl\n0.108766 0.097317 0.913952 Cl\n0.391234 0.097317 0.413952 Cl\n0.100074 0.561569 0.120332 Cl\n0.449377 0.363081 0.161872 Cl\n0.550623 0.636919 0.838128 Cl\n0.899926 0.438431 0.879668 Cl\n0.399926 0.561569 0.620332 Cl\n0.608766 0.902683 0.586048 Cl\n0.600074 0.438431 0.379668 Cl\n",
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{
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"structure_string": "Mg14 V1 C1 O16\n1.0\n8.531846 0.000000 0.000000\n0.000000 8.531846 -0.000000\n0.000000 0.000000 4.258495\nMg V C O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.252455 0.500000 Mg\n-0.000000 0.747545 0.500000 Mg\n0.500000 0.254108 0.500000 Mg\n0.500000 0.745892 0.500000 Mg\n0.252455 0.000000 0.500000 Mg\n0.254108 0.500000 0.500000 Mg\n0.747545 0.000000 0.500000 Mg\n0.745892 0.500000 0.500000 Mg\n0.253361 0.253361 0.000000 Mg\n0.253361 0.746639 -0.000000 Mg\n0.746639 0.253361 0.000000 Mg\n0.746639 0.746639 -0.000000 Mg\n-0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 C\n0.255091 0.000000 -0.000000 O\n0.248655 0.500000 0.000000 O\n0.744909 0.000000 0.000000 O\n0.751345 0.500000 0.000000 O\n0.250742 0.250742 0.500000 O\n0.250742 0.749258 0.500000 O\n0.749258 0.250742 0.500000 O\n0.749258 0.749258 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.255091 0.000000 O\n-0.000000 0.744909 -0.000000 O\n0.500000 0.248655 -0.000000 O\n0.500000 0.751345 0.000000 O\n",
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