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{
"id": "mp-505246",
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"structure_string": "Na2 Co6 P6 H4 O24\n1.0\n6.101435 5.990338 0.000000\n-6.101435 5.990338 0.000000\n0.000000 2.722403 6.033978\nNa Co P H O\n2 6 6 4 24\ndirect\n0.956581 0.043419 0.250000 Na\n0.043419 0.956581 0.750000 Na\n0.723849 0.276151 0.750000 Co\n0.276151 0.723849 0.250000 Co\n0.625987 0.950400 0.625658 Co\n0.049600 0.374013 0.874342 Co\n0.374013 0.049600 0.374342 Co\n0.950400 0.625987 0.125658 Co\n0.317426 0.682574 0.750000 P\n0.682574 0.317426 0.250000 P\n0.328140 0.106102 0.889538 P\n0.893898 0.671860 0.610462 P\n0.671860 0.893898 0.110462 P\n0.106102 0.328140 0.389538 P\n0.387821 0.375913 0.810887 H\n0.624087 0.612179 0.689113 H\n0.612179 0.624087 0.189113 H\n0.375913 0.387821 0.310887 H\n0.720884 0.207487 0.460733 O\n0.792513 0.279116 0.039267 O\n0.279116 0.792513 0.539267 O\n0.207487 0.720884 0.960733 O\n0.500976 0.715454 0.731873 O\n0.284546 0.499024 0.768127 O\n0.499024 0.284546 0.268127 O\n0.715454 0.500976 0.231873 O\n0.671698 0.018084 0.887525 O\n0.981916 0.328302 0.612475 O\n0.328302 0.981916 0.112475 O\n0.018084 0.671698 0.387525 O\n0.733129 0.551030 0.655579 O\n0.448970 0.266871 0.844421 O\n0.266871 0.448970 0.344421 O\n0.551030 0.733129 0.155579 O\n0.393031 0.035064 0.696519 O\n0.964936 0.606969 0.803481 O\n0.606969 0.964936 0.303481 O\n0.035064 0.393031 0.196519 O\n0.845668 0.846388 0.595651 O\n0.153612 0.154332 0.904349 O\n0.154332 0.153612 0.404349 O\n0.846388 0.845668 0.095651 O\n",
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{
"id": "mp-1100344",
"created_at": "2022-09-04T14:42:11.130638Z",
"structure_string": "Ca8 Sn8 S24\n1.0\n3.402882 -5.893965 0.000000\n3.402882 5.893965 0.000000\n0.000000 0.000000 25.424554\nCa Sn S\n8 8 24\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.250000 Ca\n0.000000 0.000000 0.750000 Ca\n0.333333 0.666667 0.413736 Ca\n0.666667 0.333333 0.586264 Ca\n0.666667 0.333333 0.913736 Ca\n0.333333 0.666667 0.086264 Ca\n0.333333 0.666667 0.933594 Sn\n0.666667 0.333333 0.066406 Sn\n0.666667 0.333333 0.433594 Sn\n0.333333 0.666667 0.566406 Sn\n0.333333 0.666667 0.811391 Sn\n0.666667 0.333333 0.188609 Sn\n0.666667 0.333333 0.311391 Sn\n0.333333 0.666667 0.688609 Sn\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.497754 0.502246 0.250000 S\n0.497754 0.995507 0.250000 S\n0.004493 0.502246 0.250000 S\n0.502246 0.497754 0.750000 S\n0.502246 0.004493 0.750000 S\n0.995507 0.497754 0.750000 S\n0.838363 0.161637 0.377270 S\n0.838363 0.676726 0.377270 S\n0.323274 0.161637 0.377270 S\n0.161637 0.838363 0.622730 S\n0.161637 0.323274 0.622730 S\n0.676726 0.838363 0.622730 S\n0.161637 0.838363 0.877270 S\n0.161637 0.323274 0.877270 S\n0.676726 0.838363 0.877270 S\n0.838363 0.161637 0.122730 S\n0.838363 0.676726 0.122730 S\n0.323274 0.161637 0.122730 S\n",
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"volume": 1019.8534772836334,
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"formula_full": "Ca8 Sn8 S24",
"formula_reduced": "CaSnS3",
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"spacegroup": 194
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{
"id": "mp-584637",
"created_at": "2022-09-04T14:42:11.137721Z",
"structure_string": "Cr2 P6 O18\n1.0\n6.610704 0.007564 -0.013584\n3.289254 5.734270 -0.013607\n-0.007489 -0.004381 9.672110\nCr P O\n2 6 18\ndirect\n0.664100 0.667385 0.499935 Cr\n0.667381 0.664069 0.999933 Cr\n0.776621 0.935342 0.752022 P\n0.935333 0.776627 0.251965 P\n0.284568 0.778147 0.747852 P\n0.778146 0.284566 0.247814 P\n0.934545 0.285842 0.749961 P\n0.285844 0.934545 0.249917 P\n0.674454 0.406757 0.113648 O\n0.406780 0.674502 0.613716 O\n0.416259 0.673283 0.879217 O\n0.673344 0.416272 0.379152 O\n0.908436 0.414716 0.617751 O\n0.414729 0.908473 0.117676 O\n0.755658 0.186800 0.750154 O\n0.186795 0.755655 0.250095 O\n0.185794 0.055840 0.747931 O\n0.055828 0.185795 0.247875 O\n0.669854 0.911431 0.620320 O\n0.911438 0.669806 0.120246 O\n0.411382 0.914899 0.383124 O\n0.914937 0.411379 0.883197 O\n0.054035 0.757143 0.751540 O\n0.757139 0.054037 0.251483 O\n0.674907 0.913180 0.885857 O\n0.913155 0.674968 0.385779 O\n",
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"volume": 366.4046836723373,
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"formula_full": "Cr2 P6 O18",
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"updated_at": "2021-11-28T01:35:37.243000Z",
"spacegroup": 9
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{
"id": "mp-1105573",
"created_at": "2022-09-04T14:42:11.162238Z",
"structure_string": "Ba4 Gd2 Ga2 Te10\n1.0\n7.886872 0.000000 0.000000\n-2.803047 8.957292 0.000000\n-2.325820 -3.219851 9.410389\nBa Gd Ga Te\n4 2 2 10\ndirect\n0.354984 0.514436 0.711516 Ba\n0.645016 0.485564 0.288484 Ba\n0.638516 0.980878 0.291800 Ba\n0.361484 0.019122 0.708200 Ba\n0.998712 0.733341 0.998684 Gd\n0.001288 0.266659 0.001316 Gd\n0.808206 0.873461 0.688111 Ga\n0.191794 0.126539 0.311889 Ga\n0.483832 0.741007 0.490869 Te\n0.516168 0.258993 0.509131 Te\n0.987244 0.674338 0.680218 Te\n0.012756 0.325662 0.319782 Te\n0.987162 0.160344 0.682900 Te\n0.012838 0.839656 0.317100 Te\n0.697707 0.408196 0.942654 Te\n0.302293 0.591804 0.057346 Te\n0.707724 0.909317 0.929965 Te\n0.292276 0.090683 0.070035 Te\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-Ga-Gd-Te",
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"density_atomic": 0.027075931342910864,
"volume": 664.7970764895899,
"volume_molar": 22.241675396982206,
"formula_full": "Ba4 Gd2 Ga2 Te10",
"formula_reduced": "Ba2GdGaTe5",
"formula_anonymous": "ABC2D5",
"energy": -100.97701769,
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{
"id": "mp-680185",
"created_at": "2022-09-04T14:42:11.155893Z",
"structure_string": "Cs4 Re24 Se32 I12\n1.0\n20.041580 0.000000 0.000000\n0.000000 6.675045 0.000000\n0.000000 4.754740 15.967529\nCs Re Se I\n4 24 32 12\ndirect\n0.019268 0.033771 0.747928 Cs\n0.480732 0.033771 0.247928 Cs\n0.980732 0.966229 0.252072 Cs\n0.519268 0.966229 0.752072 Cs\n0.737964 0.175896 0.541741 Re\n0.835795 0.503850 0.046632 Re\n0.335795 0.496150 0.453368 Re\n0.164205 0.496150 0.953368 Re\n0.262036 0.824104 0.458259 Re\n0.758015 0.754448 0.460802 Re\n0.237964 0.824104 0.958259 Re\n0.208626 0.531692 0.398343 Re\n0.168092 0.573498 0.543976 Re\n0.831908 0.426502 0.456024 Re\n0.295093 0.537806 0.599155 Re\n0.795093 0.462194 0.900845 Re\n0.708626 0.468308 0.101657 Re\n0.291374 0.531692 0.898343 Re\n0.331908 0.573498 0.043976 Re\n0.762036 0.175896 0.041741 Re\n0.741985 0.754448 0.960802 Re\n0.704907 0.462194 0.400845 Re\n0.258015 0.245552 0.039198 Re\n0.791374 0.468308 0.601657 Re\n0.241985 0.245552 0.539198 Re\n0.668092 0.426502 0.956024 Re\n0.204907 0.537806 0.099155 Re\n0.664205 0.503850 0.546632 Re\n0.778529 0.159808 0.392245 Se\n0.800637 0.227357 0.179933 Se\n0.858092 0.151811 0.593483 Se\n0.782462 0.770337 0.110322 Se\n0.637867 0.777858 0.409115 Se\n0.618257 0.218430 0.489518 Se\n0.877653 0.712567 0.512807 Se\n0.862133 0.777858 0.909115 Se\n0.721471 0.159808 0.892245 Se\n0.717538 0.770337 0.610322 Se\n0.278529 0.840192 0.107755 Se\n0.358092 0.848189 0.906517 Se\n0.796987 0.703044 0.322815 Se\n0.381743 0.781570 0.510482 Se\n0.300637 0.772643 0.320067 Se\n0.137867 0.222142 0.090885 Se\n0.217538 0.229663 0.889678 Se\n0.203013 0.296956 0.677185 Se\n0.377653 0.287433 0.987193 Se\n0.622347 0.712567 0.012807 Se\n0.703013 0.703044 0.822815 Se\n0.296987 0.296956 0.177185 Se\n0.221471 0.840192 0.607755 Se\n0.699363 0.227357 0.679933 Se\n0.362133 0.222142 0.590885 Se\n0.199363 0.772643 0.820067 Se\n0.641908 0.151811 0.093483 Se\n0.282462 0.229663 0.389678 Se\n0.141908 0.848189 0.406517 Se\n0.118257 0.781570 0.010482 Se\n0.122347 0.287433 0.487193 Se\n0.881743 0.218430 0.989518 Se\n0.634884 0.469818 0.249659 I\n0.455721 0.629195 0.111144 I\n0.044279 0.629195 0.611144 I\n0.955721 0.370805 0.388856 I\n0.365116 0.530182 0.750341 I\n0.544279 0.370805 0.888856 I\n0.040748 0.439701 0.884926 I\n0.459252 0.439701 0.384926 I\n0.959252 0.560299 0.115074 I\n0.134884 0.530182 0.250341 I\n0.540748 0.560299 0.615074 I\n0.865116 0.469818 0.749659 I\n",
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"formula_full": "Cs4 Re24 Se32 I12",
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{
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"structure_string": "Cr4 O10\n1.0\n3.637006 0.000002 0.000002\n0.000003 4.790715 0.000170\n0.000005 0.000422 11.037064\nCr O\n4 10\ndirect\n0.018570 0.883142 0.152546 Cr\n0.518568 0.117008 0.347403 Cr\n0.518569 0.116935 0.652568 Cr\n0.018570 0.882917 0.847433 Cr\n0.518577 0.992926 0.181231 O\n0.018576 0.007030 0.318764 O\n0.018579 0.007004 0.681250 O\n0.518579 0.992882 0.818776 O\n0.018574 0.553078 0.853441 O\n0.518573 0.446777 0.646610 O\n0.518569 0.446846 0.353413 O\n0.518554 0.991993 0.499974 O\n0.018562 0.008083 0.999969 O\n0.018571 0.553380 0.146622 O\n",
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{
"id": "mp-1385787",
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"structure_string": "Ti3 Zn2 O8\n1.0\n2.995619 5.249047 0.000000\n-2.995619 5.249047 0.000000\n0.000000 1.915961 4.636747\nTi Zn O\n3 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.733031 0.266969 0.000000 Ti\n0.266969 0.733031 0.000000 Ti\n0.714995 0.714995 0.348112 Zn\n0.285005 0.285005 0.651888 Zn\n0.394654 0.394654 0.926687 O\n0.605346 0.605346 0.073313 O\n0.892312 0.892312 0.921517 O\n0.107688 0.107688 0.078483 O\n0.340974 0.887040 0.590049 O\n0.887040 0.340974 0.590049 O\n0.112960 0.659026 0.409951 O\n0.659026 0.112960 0.409951 O\n",
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{
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"structure_string": "Tm1 Ag2\n1.0\n-1.855969 1.855969 4.588654\n1.855969 -1.855969 4.588654\n1.855969 1.855969 -4.588654\nTm Ag\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.331644 0.331644 0.000000 Ag\n0.668356 0.668356 0.000000 Ag\n",
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{
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{
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"structure_string": "Sc5 Ir15 C4\n1.0\n4.083872 0.000000 0.000000\n0.000000 4.083872 0.000000\n0.000000 0.000000 20.648442\nSc Ir C\n5 15 4\ndirect\n0.000000 0.000000 0.908079 Sc\n0.000000 0.000000 0.091921 Sc\n0.000000 0.000000 0.298341 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.701659 Sc\n0.500000 0.500000 0.911123 Ir\n0.500000 0.500000 0.088877 Ir\n0.500000 0.500000 0.298566 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.701434 Ir\n0.500000 0.000000 0.000000 Ir\n0.500000 0.000000 0.202118 Ir\n0.500000 0.000000 0.401529 Ir\n0.500000 0.000000 0.598471 Ir\n0.500000 0.000000 0.797882 Ir\n0.000000 0.500000 0.000000 Ir\n0.000000 0.500000 0.202118 Ir\n0.000000 0.500000 0.401529 Ir\n0.000000 0.500000 0.598471 Ir\n0.000000 0.500000 0.797882 Ir\n0.500000 0.500000 0.182747 C\n0.500000 0.500000 0.395804 C\n0.500000 0.500000 0.604196 C\n0.500000 0.500000 0.817253 C\n",
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},
{
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"structure_string": "Mn12 O16\n1.0\n3.069850 0.000000 0.000001\n0.000001 9.725080 -0.000001\n0.000002 -0.000001 9.953222\nMn O\n12 16\ndirect\n0.295460 0.750001 0.143341 Mn\n0.295439 0.249999 0.356658 Mn\n0.784870 0.429995 0.114210 Mn\n0.784868 0.570006 0.385791 Mn\n0.784867 0.070006 0.114209 Mn\n0.784866 0.929994 0.385791 Mn\n0.704565 0.250001 0.856645 Mn\n0.704555 0.750000 0.643363 Mn\n0.215144 0.429998 0.614229 Mn\n0.215133 0.930000 0.885769 Mn\n0.215139 0.570000 0.885770 Mn\n0.215139 0.070002 0.614230 Mn\n0.365288 0.500000 0.250000 O\n0.365286 0.000000 0.250000 O\n0.634724 0.999999 0.749999 O\n0.634726 0.500000 0.750000 O\n0.205029 0.750000 0.798639 O\n0.794984 0.750000 0.298637 O\n0.205033 0.250000 0.701362 O\n0.794978 0.250000 0.201362 O\n0.792656 0.111806 0.470748 O\n0.792658 0.611806 0.029251 O\n0.792657 0.388194 0.470748 O\n0.207318 0.888198 0.529258 O\n0.207320 0.611802 0.529257 O\n0.207318 0.111803 0.970742 O\n0.207319 0.388197 0.970742 O\n0.792657 0.888194 0.029251 O\n",
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"formula_full": "Mn12 O16",
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{
"id": "mp-1226321",
"created_at": "2022-09-04T14:42:11.173371Z",
"structure_string": "Cu20 Sn4 B8 O40\n1.0\n6.458740 0.000000 -0.444613\n0.000000 9.639499 0.000000\n-0.139605 0.000000 12.285986\nCu Sn B O\n20 4 8 40\ndirect\n0.018519 0.498800 0.277574 Cu\n0.981481 0.998800 0.222426 Cu\n0.981481 0.501200 0.722426 Cu\n0.018519 0.001200 0.777574 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.528260 0.482752 0.275672 Cu\n0.471740 0.982752 0.224328 Cu\n0.471740 0.517248 0.724328 Cu\n0.528260 0.017248 0.775672 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.740876 0.484561 0.498868 Cu\n0.259124 0.984561 0.001132 Cu\n0.259124 0.515439 0.501132 Cu\n0.740876 0.015439 0.998868 Cu\n0.786718 0.264833 0.876995 Cu\n0.213282 0.764833 0.623005 Cu\n0.213282 0.735167 0.123005 Cu\n0.786718 0.235167 0.376995 Cu\n0.282627 0.263441 0.877187 Sn\n0.717373 0.763441 0.622813 Sn\n0.717373 0.736559 0.122813 Sn\n0.282627 0.236559 0.377187 Sn\n0.186345 0.727554 0.867634 B\n0.813655 0.227554 0.632366 B\n0.813655 0.272446 0.132366 B\n0.186345 0.772446 0.367634 B\n0.690479 0.743453 0.869917 B\n0.309521 0.243453 0.630083 B\n0.309521 0.256547 0.130083 B\n0.690479 0.756547 0.369917 B\n0.820501 0.344480 0.035322 O\n0.179499 0.844480 0.464678 O\n0.179499 0.655520 0.964678 O\n0.820501 0.155520 0.535322 O\n0.498876 0.413496 0.856471 O\n0.501124 0.913496 0.643529 O\n0.501124 0.586504 0.143529 O\n0.498876 0.086504 0.356471 O\n0.169296 0.660257 0.766613 O\n0.830704 0.160257 0.733387 O\n0.830704 0.339743 0.233387 O\n0.169296 0.839743 0.266613 O\n0.782265 0.370029 0.633167 O\n0.217735 0.870029 0.866833 O\n0.217735 0.629971 0.366833 O\n0.782265 0.129971 0.133167 O\n0.683521 0.669271 0.773125 O\n0.316479 0.169271 0.726875 O\n0.316479 0.330729 0.226875 O\n0.683521 0.830729 0.273125 O\n0.082756 0.107734 0.912201 O\n0.917244 0.607734 0.587799 O\n0.917244 0.892266 0.087799 O\n0.082756 0.392266 0.412201 O\n0.559325 0.134029 0.906182 O\n0.440675 0.634029 0.593818 O\n0.440675 0.865971 0.093818 O\n0.559325 0.365971 0.406182 O\n0.019093 0.395670 0.855742 O\n0.980907 0.895670 0.644258 O\n0.980907 0.604330 0.144258 O\n0.019093 0.104330 0.355742 O\n0.286193 0.384389 0.629882 O\n0.713807 0.884389 0.870118 O\n0.713807 0.615611 0.370118 O\n0.286193 0.115611 0.129882 O\n0.319588 0.335772 0.036794 O\n0.680412 0.835772 0.463206 O\n0.680412 0.664228 0.963206 O\n0.319588 0.164228 0.536794 O\n",
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}
]
}