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{
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{
"id": "mp-556369",
"created_at": "2022-09-04T14:47:34.674634Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n7.022885 0.000000 0.000000\n3.190188 6.626938 0.000000\n2.813918 0.937690 7.100157\nCd Hg Se O\n2 4 2 12\ndirect\n0.333939 0.136700 0.212247 Cd\n0.666061 0.863300 0.787753 Cd\n0.844460 0.643503 0.209411 Hg\n0.155540 0.356497 0.790589 Hg\n0.657536 0.358530 0.791969 Hg\n0.342464 0.641470 0.208031 Hg\n0.797490 0.133978 0.313052 Se\n0.202510 0.866022 0.686948 Se\n0.636362 0.206108 0.170175 O\n0.449706 0.196883 0.861854 O\n0.941899 0.920564 0.830516 O\n0.778607 0.920703 0.455250 O\n0.278053 0.674262 0.570057 O\n0.152875 0.477055 0.243485 O\n0.221393 0.079297 0.544750 O\n0.550294 0.803117 0.138146 O\n0.363638 0.793892 0.829825 O\n0.847125 0.522945 0.756515 O\n0.721947 0.325738 0.429943 O\n0.058101 0.079436 0.169484 O\n",
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{
"id": "mp-22691",
"created_at": "2022-09-04T14:47:34.708530Z",
"structure_string": "In2 Se2\n1.0\n9.040856 -2.047457 0.000000\n9.040856 2.047457 0.000000\n8.577174 0.000000 3.515856\nIn Se\n2 2\ndirect\n0.108722 0.108722 0.108722 In\n0.003436 0.003436 0.003436 In\n0.622974 0.622974 0.622974 Se\n0.822568 0.822568 0.822568 Se\n",
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],
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"density": 4.944224084414539,
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"volume": 130.162360667242,
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"formula_full": "In2 Se2",
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"spacegroup": 160
},
{
"id": "mp-818600",
"created_at": "2022-09-04T14:47:34.846854Z",
"structure_string": "Rb3 V3 P6 O24\n1.0\n-7.489459 0.000000 0.000000\n-3.386088 8.097796 0.000000\n-3.520542 2.930946 -8.234470\nRb V P O\n3 3 6 24\ndirect\n0.138247 0.659486 0.030956 Rb\n0.861753 0.340514 0.969044 Rb\n0.000000 0.500000 0.500000 Rb\n0.701389 0.211937 0.437285 V\n0.298611 0.788063 0.562715 V\n0.500000 0.000000 0.000000 V\n0.545954 0.622635 0.270893 P\n0.454046 0.377365 0.729107 P\n0.398027 0.166886 0.275855 P\n0.601973 0.833114 0.724145 P\n0.060593 0.933816 0.279954 P\n0.939407 0.066184 0.720046 P\n0.637266 0.764492 0.117198 O\n0.362734 0.235508 0.882802 O\n0.509000 0.682303 0.418249 O\n0.491000 0.317697 0.581751 O\n0.366990 0.599179 0.256717 O\n0.633010 0.400821 0.743283 O\n0.722274 0.447275 0.295144 O\n0.277726 0.552725 0.704856 O\n0.539351 0.223740 0.320804 O\n0.460649 0.776260 0.679196 O\n0.222599 0.316865 0.233530 O\n0.777401 0.683135 0.766470 O\n0.335266 0.009713 0.425684 O\n0.664734 0.990287 0.574316 O\n0.536640 0.093840 0.133910 O\n0.463360 0.906160 0.866090 O\n0.952799 0.850845 0.241469 O\n0.047201 0.149155 0.758531 O\n0.121547 0.820155 0.444442 O\n0.878453 0.179845 0.555558 O\n0.254681 0.973239 0.141910 O\n0.745319 0.026761 0.858090 O\n0.931230 0.119679 0.291775 O\n0.068770 0.880321 0.708225 O\n",
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"elements": [
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],
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"density_atomic": 0.07208577462157376,
"volume": 499.40505167611747,
"volume_molar": 8.354131992912926,
"formula_full": "Rb3 V3 P6 O24",
"formula_reduced": "RbV(PO4)2",
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"energy": -272.45791601,
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},
{
"id": "mp-1211859",
"created_at": "2022-09-04T14:47:34.936617Z",
"structure_string": "Na6 Mn10 Ge12 O40\n1.0\n-9.336942 0.000000 0.000000\n4.348323 9.388372 0.000000\n-1.088887 -4.404934 -9.732003\nNa Mn Ge O\n6 10 12 40\ndirect\n0.616739 0.370147 0.578723 Na\n0.383261 0.629853 0.421277 Na\n0.373281 0.611798 0.948709 Na\n0.626719 0.388202 0.051291 Na\n0.940738 0.062241 0.154150 Na\n0.059262 0.937759 0.845850 Na\n0.840469 0.176730 0.952199 Mn\n0.159531 0.823270 0.047801 Mn\n0.938260 0.052524 0.653602 Mn\n0.061740 0.947476 0.346398 Mn\n0.822937 0.152539 0.461459 Mn\n0.177063 0.847461 0.538541 Mn\n0.000000 0.500000 0.500000 Mn\n0.732031 0.271022 0.260987 Mn\n0.267969 0.728978 0.739013 Mn\n0.500000 0.000000 0.000000 Mn\n0.559730 0.052681 0.697256 Ge\n0.440270 0.947319 0.302744 Ge\n0.651914 0.767871 0.744413 Ge\n0.348086 0.232129 0.255587 Ge\n0.951574 0.437664 0.799465 Ge\n0.048426 0.562336 0.200535 Ge\n0.334544 0.232079 0.761160 Ge\n0.665456 0.767921 0.238840 Ge\n0.758809 0.656110 0.442858 Ge\n0.241191 0.343890 0.557142 Ge\n0.780517 0.659588 0.933364 Ge\n0.219483 0.340412 0.066636 Ge\n0.716142 0.047308 0.593001 O\n0.283858 0.952692 0.406999 O\n0.717323 0.079356 0.070971 O\n0.282677 0.920644 0.929029 O\n0.613469 0.116700 0.877345 O\n0.386531 0.883300 0.122655 O\n0.611720 0.680736 0.561852 O\n0.388280 0.319264 0.438148 O\n0.952712 0.277699 0.825264 O\n0.047288 0.722301 0.174736 O\n0.890479 0.387239 0.626861 O\n0.109521 0.612761 0.373139 O\n0.914507 0.290115 0.350813 O\n0.085493 0.709885 0.649187 O\n0.866894 0.392814 0.136912 O\n0.133106 0.607186 0.863088 O\n0.339164 0.380210 0.712907 O\n0.660836 0.619790 0.287093 O\n0.368314 0.333287 0.945660 O\n0.631686 0.666713 0.054340 O\n0.773969 0.488312 0.429912 O\n0.226031 0.511688 0.570088 O\n0.478568 0.774472 0.824922 O\n0.521432 0.225528 0.175078 O\n0.689099 0.627175 0.778744 O\n0.310901 0.372825 0.221256 O\n0.819690 0.945358 0.791776 O\n0.180310 0.054642 0.208224 O\n0.957024 0.824990 0.992323 O\n0.042976 0.175010 0.007677 O\n0.164757 0.058376 0.701262 O\n0.835243 0.941624 0.298738 O\n0.610663 0.126927 0.366437 O\n0.389337 0.873073 0.633563 O\n0.508951 0.205853 0.700573 O\n0.491049 0.794147 0.299427 O\n0.936375 0.829401 0.486612 O\n0.063625 0.170599 0.513388 O\n0.797440 0.484082 0.900664 O\n0.202560 0.515918 0.099336 O\n",
"nsites": 68,
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"elements": [
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"Ge",
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],
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"density": 4.28028037251728,
"density_atomic": 0.0797098015734924,
"volume": 853.0945838235971,
"volume_molar": 7.555081860851943,
"formula_full": "Na6 Mn10 Ge12 O40",
"formula_reduced": "Na3Mn5(Ge3O10)2",
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"energy": -497.77372018,
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"updated_at": "2021-11-28T01:38:13.007000Z",
"spacegroup": 2
},
{
"id": "mp-567397",
"created_at": "2022-09-04T14:47:34.998512Z",
"structure_string": "W6 C3\n1.0\n2.628427 -4.552569 0.000000\n2.628427 4.552569 0.000000\n0.000000 0.000000 4.779412\nW C\n6 3\ndirect\n0.667974 0.667974 0.247896 W\n0.332026 0.332026 0.752104 W\n0.000000 0.332026 0.247896 W\n0.332026 0.000000 0.247896 W\n0.667974 0.000000 0.752104 W\n0.000000 0.667974 0.752104 W\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n",
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],
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"density": 16.536492191758597,
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"volume": 114.38179873883821,
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"formula_full": "W6 C3",
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"energy": -105.41540301,
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"spacegroup": 162
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{
"id": "mp-1175317",
"created_at": "2022-09-04T14:47:35.272546Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.975118 -0.037708 -1.097136\n1.385447 7.316172 5.044722\n3.214431 -7.569365 5.891246\nLi Mn O\n14 10 24\ndirect\n0.499993 0.166693 0.000036 Li\n0.000015 0.666668 0.500030 Li\n0.250032 0.416704 0.251411 Li\n0.749987 0.916626 0.748601 Li\n0.253788 0.417195 0.753271 Li\n0.746222 0.916162 0.246763 Li\n0.505844 0.498684 0.995928 Li\n0.003781 0.012083 0.500777 Li\n0.494207 0.834645 0.004097 Li\n0.996123 0.321267 0.499235 Li\n0.734374 0.255376 0.752781 Li\n0.238280 0.754538 0.247009 Li\n0.761799 0.578714 0.752989 Li\n0.265636 0.077897 0.247184 Li\n0.500254 0.166596 0.499972 Mn\n0.000003 0.666548 0.999919 Mn\n0.988685 0.996251 0.999315 Mn\n0.499636 0.497031 0.501019 Mn\n0.011331 0.337078 0.000647 Mn\n0.500322 0.836279 0.499007 Mn\n0.248911 0.744059 0.746495 Mn\n0.750946 0.241925 0.248985 Mn\n0.750931 0.589239 0.253580 Mn\n0.248884 0.091418 0.751041 Mn\n0.856548 0.471170 0.376609 O\n0.340311 0.945306 0.860504 O\n0.659731 0.388047 0.139481 O\n0.143501 0.862167 0.623354 O\n0.107387 0.215995 0.128932 O\n0.600640 0.720584 0.630198 O\n0.399486 0.612773 0.369766 O\n0.892596 0.117382 0.871017 O\n0.361389 0.294595 0.887461 O\n0.843844 0.775152 0.370336 O\n0.156197 0.558198 0.629685 O\n0.638579 0.038765 0.112538 O\n0.104363 0.561425 0.131406 O\n0.606819 0.056873 0.626485 O\n0.895774 0.771948 0.868566 O\n0.393055 0.276483 0.373507 O\n0.350241 0.636485 0.875310 O\n0.849801 0.130034 0.377227 O\n0.649810 0.696907 0.124724 O\n0.149992 0.203289 0.622783 O\n0.105683 0.860519 0.105572 O\n0.613226 0.360740 0.606318 O\n0.894371 0.472895 0.894438 O\n0.386673 0.972595 0.393691 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
"id": "mp-1217333",
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"structure_string": "Th2 Si2 Ir2\n1.0\n4.022440 0.000000 0.000000\n0.000000 4.156193 0.000000\n2.011221 2.078097 7.582968\nTh Si Ir\n2 2 2\ndirect\n0.752990 0.252990 0.494021 Th\n0.997010 0.997010 0.005979 Th\n0.165659 0.665659 0.668682 Si\n0.584341 0.584341 0.831318 Si\n0.321688 0.821688 0.356625 Ir\n0.428312 0.428312 0.143375 Ir\n",
"nsites": 6,
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],
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"formula_full": "Th2 Si2 Ir2",
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{
"id": "mp-1204010",
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"structure_string": "K4 Lu4 S8 O40\n1.0\n8.174213 0.000000 0.000000\n0.000000 10.001259 0.000000\n0.000000 1.649786 10.736302\nK Lu S O\n4 4 8 40\ndirect\n0.268045 0.585528 0.366301 K\n0.768045 0.914472 0.633699 K\n0.731955 0.414472 0.633699 K\n0.231955 0.085528 0.366301 K\n0.765060 0.533318 0.182428 Lu\n0.265060 0.966682 0.817572 Lu\n0.234940 0.466682 0.817572 Lu\n0.734940 0.033318 0.182428 Lu\n0.727191 0.208617 0.383000 S\n0.227191 0.291383 0.617000 S\n0.272809 0.791383 0.617000 S\n0.772809 0.708617 0.383000 S\n0.852466 0.310874 0.969406 S\n0.352466 0.189126 0.030594 S\n0.147534 0.689126 0.030594 S\n0.647534 0.810874 0.969406 S\n0.588673 0.149048 0.317047 O\n0.088673 0.350952 0.682953 O\n0.411327 0.850952 0.682953 O\n0.911327 0.649048 0.317047 O\n0.711457 0.181339 0.518482 O\n0.211457 0.318661 0.481518 O\n0.288543 0.818661 0.481518 O\n0.788543 0.681339 0.518482 O\n0.726794 0.360385 0.341616 O\n0.226794 0.139615 0.658384 O\n0.273206 0.639615 0.658384 O\n0.773206 0.860385 0.341616 O\n0.878900 0.147834 0.336795 O\n0.378900 0.352166 0.663205 O\n0.121100 0.852166 0.663205 O\n0.621100 0.647834 0.336795 O\n0.020133 0.372208 0.938200 O\n0.520133 0.127792 0.061800 O\n0.979867 0.627792 0.061800 O\n0.479867 0.872208 0.938200 O\n0.881123 0.188372 0.063698 O\n0.381123 0.311628 0.936302 O\n0.118877 0.811628 0.936302 O\n0.618877 0.688372 0.063698 O\n0.755852 0.409028 0.031060 O\n0.255852 0.090972 0.968940 O\n0.244148 0.590972 0.968940 O\n0.744148 0.909028 0.031060 O\n0.772035 0.278660 0.858929 O\n0.272035 0.221340 0.141071 O\n0.227965 0.721340 0.141071 O\n0.727965 0.778660 0.858929 O\n0.506799 0.530726 0.799540 O\n0.006799 0.969274 0.200460 O\n0.493201 0.469274 0.200460 O\n0.993201 0.030726 0.799540 O\n0.522636 0.053999 0.788985 O\n0.022636 0.446001 0.211015 O\n0.477364 0.946001 0.211015 O\n0.977364 0.553999 0.788985 O\n",
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},
{
"id": "mp-27923",
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"structure_string": "Tb2 Cl2\n1.0\n9.684738 -1.885010 0.000000\n9.684738 1.885010 0.000000\n9.317845 0.000000 3.244253\nTb Cl\n2 2\ndirect\n0.215365 0.215365 0.215365 Tb\n0.784635 0.784635 0.784635 Tb\n0.391035 0.391035 0.391035 Cl\n0.608965 0.608965 0.608965 Cl\n",
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"elements": [
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],
"chemical_system": "Cl-Tb",
"density": 5.449802189193032,
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"formula_full": "Tb2 Cl2",
"formula_reduced": "TbCl",
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"updated_at": "2021-11-28T01:38:12.712000Z",
"spacegroup": 166
},
{
"id": "mp-1303877",
"created_at": "2022-09-04T14:47:35.256787Z",
"structure_string": "Li10 Mn4 Fe6 O20\n1.0\n4.045881 5.240584 -0.090953\n-6.240829 4.947647 -0.166183\n2.351581 2.539718 7.096811\nLi Mn Fe O\n10 4 6 20\ndirect\n0.996455 0.997604 0.500934 Li\n0.498552 0.498892 0.494161 Li\n0.146364 0.347434 0.412522 Li\n0.645255 0.843162 0.411467 Li\n0.851282 0.657394 0.594800 Li\n0.354832 0.161503 0.591803 Li\n0.562596 0.955089 0.771602 Li\n0.054558 0.456295 0.773978 Li\n0.442624 0.043901 0.226127 Li\n0.937904 0.544996 0.224709 Li\n0.706053 0.298798 0.691931 Mn\n0.207637 0.800107 0.692740 Mn\n0.289992 0.694102 0.309576 Mn\n0.790794 0.194680 0.308551 Mn\n0.748687 0.751819 0.004735 Fe\n0.254260 0.252579 0.003384 Fe\n0.903227 0.105421 0.891016 Fe\n0.408732 0.604243 0.890726 Fe\n0.098733 0.900049 0.111493 Fe\n0.602526 0.401594 0.106594 Fe\n0.219815 0.037905 0.863445 O\n0.715427 0.531024 0.852814 O\n0.788836 0.989666 0.150294 O\n0.273624 0.486134 0.146424 O\n0.584506 0.178581 0.929288 O\n0.096023 0.694234 0.936583 O\n0.403873 0.814718 0.069902 O\n0.929044 0.308874 0.063401 O\n0.682251 0.076597 0.526512 O\n0.178624 0.577434 0.528622 O\n0.311088 0.893814 0.448986 O\n0.814167 0.393973 0.448526 O\n0.114860 0.125444 0.241493 O\n0.601650 0.634340 0.250643 O\n0.892840 0.881688 0.763457 O\n0.384516 0.376530 0.765377 O\n0.006257 0.228973 0.662205 O\n0.506127 0.729612 0.661619 O\n0.994716 0.767666 0.338131 O\n0.500694 0.263129 0.339430 O\n",
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"elements": [
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],
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"formula_full": "Li10 Mn4 Fe6 O20",
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},
{
"id": "mp-23146",
"created_at": "2022-09-04T14:47:35.273843Z",
"structure_string": "Tl4 Zn4 S4 Cl4 O16\n1.0\n9.797967 0.000000 0.000000\n0.000000 7.358682 0.000000\n0.000000 0.670946 8.339172\nTl Zn S Cl O\n4 4 4 4 16\ndirect\n0.586734 0.377590 0.292334 Tl\n0.086734 0.622410 0.207666 Tl\n0.413266 0.622410 0.707666 Tl\n0.913266 0.377590 0.792334 Tl\n0.803088 0.905141 0.543338 Zn\n0.196912 0.094859 0.456662 Zn\n0.696912 0.905141 0.043338 Zn\n0.303088 0.094859 0.956662 Zn\n0.567761 0.106209 0.731888 S\n0.432239 0.893791 0.268112 S\n0.067761 0.893791 0.768112 S\n0.932239 0.106209 0.231888 S\n0.680410 0.625878 0.963154 Cl\n0.819590 0.625878 0.463154 Cl\n0.319590 0.374122 0.036846 Cl\n0.180410 0.374122 0.536846 Cl\n0.076062 0.047389 0.271018 O\n0.576062 0.952611 0.228982 O\n0.923938 0.952611 0.728982 O\n0.423938 0.047389 0.771018 O\n0.926571 0.286711 0.144857 O\n0.426571 0.713289 0.355143 O\n0.073429 0.713289 0.855143 O\n0.573429 0.286711 0.644857 O\n0.877319 0.960065 0.134289 O\n0.648725 0.111833 0.884964 O\n0.122681 0.039935 0.865711 O\n0.622681 0.960065 0.634289 O\n0.851275 0.111833 0.384964 O\n0.351275 0.888167 0.115036 O\n0.148725 0.888167 0.615036 O\n0.377319 0.039935 0.365711 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-O-S-Tl-Zn",
"density": 4.433307529488758,
"density_atomic": 0.05322198139468555,
"volume": 601.2553302496051,
"volume_molar": 11.31513822332315,
"formula_full": "Tl4 Zn4 S4 Cl4 O16",
"formula_reduced": "TlZnSClO4",
"formula_anonymous": "ABCDE4",
"energy": -174.32731837,
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"updated_at": "2021-11-28T01:38:11.435000Z",
"spacegroup": 14
},
{
"id": "mp-720230",
"created_at": "2022-09-04T14:47:35.590240Z",
"structure_string": "Ba8 Na6 Nd6 P12 O48 F4\n1.0\n9.827436 0.000000 0.000000\n-4.890357 8.545816 0.000000\n-0.012513 -0.021452 14.595824\nBa Na Nd P O F\n8 6 6 12 48 4\ndirect\n0.229903 0.252046 0.365655 Ba\n0.753465 0.981648 0.868518 Ba\n0.020950 0.770248 0.369328 Ba\n0.016292 0.765294 0.868532 Ba\n0.248417 0.021852 0.129706 Ba\n0.257135 0.023323 0.630377 Ba\n0.762524 0.746057 0.133012 Ba\n0.772242 0.755271 0.629317 Ba\n0.329250 0.662669 0.259233 Na\n0.329508 0.663467 0.759575 Na\n0.993461 0.266181 0.137677 Na\n0.990794 0.263970 0.641575 Na\n0.669481 0.329569 0.236708 Na\n0.673842 0.334184 0.736561 Na\n0.223362 0.241144 0.862384 Nd\n0.331982 0.666063 0.013164 Nd\n0.328784 0.660015 0.513548 Nd\n0.767141 0.996937 0.363784 Nd\n0.667989 0.332702 0.489871 Nd\n0.669286 0.331672 0.990034 Nd\n0.375310 0.403163 0.112434 P\n0.379221 0.410299 0.625188 P\n0.029222 0.615879 0.119886 P\n0.029757 0.615949 0.619758 P\n0.589549 0.970940 0.125847 P\n0.596007 0.975806 0.613432 P\n0.416796 0.025320 0.379449 P\n0.411374 0.038428 0.881259 P\n0.961976 0.369508 0.381803 P\n0.976118 0.376018 0.884075 P\n0.617989 0.593088 0.382289 P\n0.607314 0.582000 0.879106 P\n0.252892 0.300374 0.184550 O\n0.270298 0.315299 0.705988 O\n0.292542 0.378949 0.017076 O\n0.277420 0.376553 0.537288 O\n0.447680 0.581806 0.134916 O\n0.456502 0.590043 0.642218 O\n0.488600 0.637631 0.395569 O\n0.493344 0.646750 0.891551 O\n0.138440 0.492065 0.391181 O\n0.150630 0.506009 0.894937 O\n0.127489 0.535960 0.139582 O\n0.127688 0.535952 0.639829 O\n0.625924 0.898806 0.039713 O\n0.626246 0.912308 0.520764 O\n0.682201 0.955960 0.208084 O\n0.697776 0.962225 0.689128 O\n0.416948 0.866489 0.634020 O\n0.409875 0.866167 0.141880 O\n0.102921 0.716917 0.031592 O\n0.103925 0.717068 0.531353 O\n0.354899 0.847985 0.392256 O\n0.355832 0.862089 0.891472 O\n0.043817 0.732091 0.196180 O\n0.046622 0.733838 0.695515 O\n0.943038 0.250593 0.304646 O\n0.980896 0.261948 0.811325 O\n0.634600 0.143529 0.111549 O\n0.631924 0.147401 0.608249 O\n0.889936 0.267419 0.469508 O\n0.900532 0.281187 0.973242 O\n0.597594 0.116440 0.361845 O\n0.588507 0.134968 0.859051 O\n0.323969 0.047888 0.301575 O\n0.309076 0.059450 0.807071 O\n0.392153 0.104085 0.466377 O\n0.386406 0.112813 0.969439 O\n0.863234 0.449449 0.361002 O\n0.870848 0.446222 0.855676 O\n0.851900 0.498584 0.107619 O\n0.853279 0.497792 0.607158 O\n0.507611 0.360302 0.109887 O\n0.503976 0.358628 0.612929 O\n0.548280 0.418998 0.354218 O\n0.517364 0.401761 0.861226 O\n0.715917 0.612290 0.470324 O\n0.710237 0.606709 0.966504 O\n0.733216 0.711605 0.310863 O\n0.722435 0.674768 0.801270 O\n0.983962 0.993277 0.261148 F\n0.018901 0.007998 0.760458 F\n0.964382 0.991794 0.455501 F\n0.038877 0.032057 0.955010 F\n",
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"elements": [
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],
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"formula_full": "Ba8 Na6 Nd6 P12 O48 F4",
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}
]
}