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{
"id": "jvasp-36866",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n0.000000 4.720725 -0.012504\n6.036889 0.000000 0.000000\n0.000000 -0.198125 -10.126371\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500001 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Li\n0.478448 0.750000 0.218232 Fe\n0.521554 0.250000 0.781768 Fe\n0.949813 0.250000 0.283287 Cu\n0.050189 0.750000 0.716712 Cu\n0.576560 0.750000 0.905764 P\n0.084828 0.250000 0.594268 P\n0.915174 0.750000 0.405732 P\n0.423442 0.250000 0.094235 P\n0.702286 0.959701 0.837302 O\n0.702286 0.540299 0.837302 O\n0.229733 0.450500 0.667224 O\n0.229733 0.049500 0.667224 O\n0.760000 0.250000 0.600184 O\n0.801100 0.750000 0.548117 O\n0.198902 0.250000 0.451883 O\n0.748713 0.250000 0.093542 O\n0.770269 0.950500 0.332776 O\n0.770269 0.549500 0.332776 O\n0.297716 0.459701 0.162698 O\n0.297716 0.040299 0.162698 O\n0.251289 0.750000 0.906457 O\n0.711235 0.750000 0.048094 O\n0.240002 0.750000 0.399816 O\n0.288767 0.250000 0.951905 O\n",
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{
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"structure_string": "Na6 Cd2 P2 C2 O14\n1.0\n0.000000 5.181994 0.009687\n6.867283 0.000000 0.000000\n0.000000 -0.042858 -9.176255\nNa Cd P C O\n6 2 2 2 14\ndirect\n0.760236 0.250000 0.083227 Na\n0.241568 -0.002531 0.252228 Na\n0.241568 0.502531 0.252228 Na\n0.758431 0.497469 0.747772 Na\n0.758431 0.002531 0.747772 Na\n0.239763 0.750000 0.916773 Na\n0.767814 0.750000 0.370858 Cd\n0.232185 0.250000 0.629141 Cd\n0.297632 0.750000 0.594677 P\n0.702367 0.250000 0.405322 P\n0.736668 0.750000 0.059653 C\n0.263331 0.250000 0.940346 C\n0.468047 0.250000 0.858207 O\n0.202429 0.929155 0.682723 O\n0.202429 0.570844 0.682723 O\n0.599153 0.750000 0.592549 O\n0.798284 0.250000 0.565832 O\n0.201715 0.750000 0.434167 O\n0.289200 0.250000 0.080944 O\n0.797570 0.429156 0.317276 O\n0.797570 0.070844 0.317276 O\n0.531952 0.750000 0.141792 O\n0.965071 0.750000 0.118779 O\n0.034928 0.250000 0.881220 O\n0.400846 0.250000 0.407450 O\n0.710799 0.750000 0.919055 O\n",
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"formula_full": "Na6 Cd2 P2 C2 O14",
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{
"id": "jvasp-109787",
"created_at": "2022-09-04T14:38:18.875120Z",
"updated_at": "2022-09-04T14:38:18.875142Z",
"structure_string": "Ba1 La1 Mn1 In1 O6\n1.0\n4.934660 -0.000000 2.849028\n1.644887 4.652442 2.849028\n-0.000000 -0.000000 5.698055\nBa La Mn In O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500001 La\n0.250000 0.250000 0.250000 Mn\n0.750001 0.750000 0.750001 In\n0.486351 0.486351 0.013649 O\n0.013649 0.013649 0.486352 O\n0.013649 0.486351 0.486352 O\n0.486351 0.013649 0.013649 O\n0.486351 0.013649 0.486352 O\n0.013649 0.486351 0.013649 O\n",
"nsites": 10,
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"elements": [
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"formula_full": "Ba1 La1 Mn1 In1 O6",
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},
{
"id": "jvasp-26755",
"created_at": "2022-09-04T14:38:29.083151Z",
"updated_at": "2022-09-04T14:38:29.083188Z",
"structure_string": "K2 Cu2 C2 O6 F2\n1.0\n4.014058 0.000000 0.000000\n0.000000 5.095228 0.000000\n0.000000 0.000000 8.998435\nK Cu C O F\n2 2 2 6 2\ndirect\n0.500000 0.708859 0.077338 K\n0.500000 0.291142 0.577339 K\n0.000000 0.789611 0.732739 Cu\n0.000000 0.210389 0.232738 Cu\n0.000000 0.784730 0.413662 C\n0.000000 0.215270 0.913663 C\n0.000000 0.328407 0.787713 O\n0.000000 0.040627 0.425069 O\n0.000000 0.645891 0.534883 O\n0.000000 0.671594 0.287713 O\n0.000000 0.354109 0.034883 O\n0.000000 0.959374 0.925069 O\n0.500000 0.806629 0.728599 F\n0.500000 0.193372 0.228599 F\n",
"nsites": 14,
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"density_atomic": 0.0760700647459744,
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{
"id": "jvasp-44533",
"created_at": "2022-09-04T14:38:30.266384Z",
"updated_at": "2022-09-04T14:38:30.266404Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 5.011185 0.000118\n6.411563 0.000000 0.000000\n0.000000 -0.309525 -8.312246\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.036285 0.517279 0.002479 Li\n0.417184 0.223996 0.823440 Li\n0.437673 0.388381 0.478832 Li\n0.562327 0.888380 0.521169 Li\n0.582816 0.723996 0.176560 Li\n0.963714 0.017280 -0.002479 Li\n0.050860 0.747757 0.723897 Mg\n0.949140 0.247757 0.276103 Mg\n0.043356 0.747931 0.334119 P\n0.956644 0.247932 0.665882 P\n0.533451 0.739436 0.868873 C\n0.466549 0.239437 0.131127 C\n0.924560 0.559691 0.236410 O\n0.952253 0.939713 0.232958 O\n0.537529 0.247121 0.281921 O\n0.349897 0.726952 0.358358 O\n0.912745 0.762873 0.499574 O\n0.087255 0.262873 0.500426 O\n0.354836 0.719819 0.976585 O\n0.462471 0.747120 0.718079 O\n0.047747 0.439713 0.767042 O\n0.075440 0.059691 0.763590 O\n0.783819 0.753649 0.913590 O\n0.216181 0.253649 0.086410 O\n0.650103 0.226952 0.641642 O\n0.645164 0.219819 0.023415 O\n",
"nsites": 26,
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-44136",
"created_at": "2022-09-04T14:38:18.158761Z",
"updated_at": "2022-09-04T14:38:18.158782Z",
"structure_string": "Li2 Mn1 Fe1 B2 O6\n1.0\n5.163435 -0.004354 -0.029034\n-2.563735 4.514180 0.016082\n-2.403981 -1.445578 5.194593\nLi Mn Fe B O\n2 1 1 2 6\ndirect\n0.549800 0.619267 0.315108 Li\n0.451032 0.381055 0.683005 Li\n0.833497 0.248274 0.233708 Mn\n0.161075 0.748269 0.764134 Fe\n0.179748 0.921383 0.258486 B\n0.821176 0.079503 0.742819 B\n0.940865 0.682313 0.306298 O\n0.376092 0.870951 0.179557 O\n0.234259 0.210136 0.297501 O\n0.779317 0.795868 0.706314 O\n0.610418 0.116428 0.811614 O\n0.062713 0.326556 0.701456 O\n",
"nsites": 12,
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"volume": 120.71862279080727,
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"formula_full": "Li2 Mn1 Fe1 B2 O6",
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{
"id": "jvasp-9491",
"created_at": "2022-09-04T14:38:29.996359Z",
"updated_at": "2022-09-04T14:38:29.996385Z",
"structure_string": "Sr4 Fe2 Cu2 S2 O6\n1.0\n3.884791 0.000000 -0.000000\n0.000000 3.884791 0.000000\n-0.000000 0.000000 15.769109\nSr Fe Cu S O\n4 2 2 2 6\ndirect\n0.500000 0.000000 0.184768 Sr\n0.000000 0.500000 0.815232 Sr\n0.500000 0.000000 0.412203 Sr\n0.000000 0.500000 0.587797 Sr\n0.000000 0.500000 0.307765 Fe\n0.500000 0.000000 0.692235 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.092180 S\n0.500000 0.000000 0.907820 S\n0.500000 0.500000 0.289341 O\n0.000000 0.000000 0.289341 O\n0.000000 0.000000 0.710659 O\n0.500000 0.500000 0.710659 O\n0.000000 0.500000 0.430898 O\n0.500000 0.000000 0.569102 O\n",
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],
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"volume": 237.98110294615708,
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"formula_full": "Sr4 Fe2 Cu2 S2 O6",
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{
"id": "jvasp-25841",
"created_at": "2022-09-04T14:38:29.752310Z",
"updated_at": "2022-09-04T14:38:29.752336Z",
"structure_string": "Na6 Be2 Al2 Si4 O16\n1.0\n6.886050 0.000000 0.000000\n0.000000 7.230920 0.000000\n0.000000 0.000000 7.333615\nNa Be Al Si O\n6 2 2 4 16\ndirect\n0.249708 0.285716 0.321835 Na\n0.750292 0.714284 0.321835 Na\n0.500000 0.000000 0.033211 Na\n0.000000 0.500000 0.966788 Na\n0.749708 0.214284 0.678165 Na\n0.250292 0.785716 0.678165 Na\n0.000000 0.500000 0.568603 Be\n0.500000 0.000000 0.431397 Be\n0.000000 0.000000 0.037125 Al\n0.500000 0.500000 0.962875 Al\n0.736880 0.803505 0.739383 Si\n0.236880 0.696495 0.260616 Si\n0.763120 0.303505 0.260616 Si\n0.263120 0.196495 0.739383 Si\n0.079845 0.335046 0.707732 O\n0.579845 0.164954 0.292267 O\n0.295911 0.538874 0.103500 O\n0.823714 0.416640 0.443735 O\n0.543349 0.697820 0.826811 O\n0.676286 0.916640 0.556264 O\n0.323714 0.083360 0.556264 O\n0.043349 0.802179 0.173188 O\n0.456651 0.302179 0.826811 O\n0.420155 0.835046 0.292267 O\n0.204089 0.038874 0.896500 O\n0.795911 0.961126 0.896500 O\n0.176286 0.583360 0.443735 O\n0.704089 0.461126 0.103500 O\n0.956651 0.197820 0.173188 O\n0.920155 0.664954 0.707732 O\n",
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{
"id": "jvasp-26766",
"created_at": "2022-09-04T14:38:28.742849Z",
"updated_at": "2022-09-04T14:38:28.742876Z",
"structure_string": "Er12 Si4 Se8 O40 F4\n1.0\n5.853451 0.000000 0.000000\n0.000000 10.285168 0.000000\n0.000000 0.000000 15.393582\nEr Si Se O F\n12 4 8 40 4\ndirect\n0.928074 0.886561 0.652729 Er\n0.250000 0.125963 0.000000 Er\n0.571926 0.886561 0.347271 Er\n0.928074 0.613439 0.847271 Er\n0.750000 0.874037 0.000000 Er\n0.571926 0.613439 0.152729 Er\n0.071926 0.386561 0.152729 Er\n0.428074 0.113439 0.652729 Er\n0.750000 0.625963 0.500000 Er\n0.250000 0.374037 0.500000 Er\n0.071926 0.113439 0.347271 Er\n0.428074 0.386561 0.847271 Er\n0.750000 0.357346 0.000000 Si\n0.250000 0.857346 0.500000 Si\n0.750000 0.142654 0.500000 Si\n0.250000 0.642654 0.000000 Si\n0.035377 0.616302 0.324778 Se\n0.464623 0.883698 0.824778 Se\n0.535377 0.383698 0.324778 Se\n0.464623 0.616302 0.675222 Se\n0.964622 0.383698 0.675222 Se\n0.964622 0.116302 0.824778 Se\n0.035377 0.883698 0.175222 Se\n0.535377 0.116302 0.175222 Se\n0.321646 0.281199 0.361106 O\n0.769940 0.446669 0.911048 O\n0.269940 0.553331 0.911048 O\n0.321646 0.218801 0.138894 O\n0.521322 0.273607 0.972308 O\n0.178354 0.281199 0.638894 O\n0.479314 0.513500 0.586397 O\n0.021322 0.726393 0.972308 O\n0.821646 0.718801 0.361106 O\n0.678354 0.781199 0.861106 O\n0.520686 0.486500 0.413603 O\n0.269940 0.946669 0.588952 O\n0.120459 0.032984 0.745181 O\n0.678354 0.718801 0.638894 O\n0.020686 0.513500 0.413603 O\n0.978678 0.273607 0.027691 O\n0.620459 0.967016 0.745181 O\n0.521322 0.226393 0.527691 O\n0.620459 0.532984 0.754819 O\n0.379541 0.467016 0.245181 O\n0.978678 0.226393 0.472308 O\n0.230060 0.946669 0.411048 O\n0.479314 0.986500 0.913603 O\n0.979314 0.013500 0.913603 O\n0.230060 0.553331 0.088952 O\n0.021322 0.773607 0.527691 O\n0.379541 0.032984 0.254819 O\n0.730060 0.446669 0.088952 O\n0.020686 0.986500 0.086397 O\n0.120459 0.467016 0.754819 O\n0.478678 0.726393 0.027691 O\n0.730060 0.053331 0.411048 O\n0.478678 0.773607 0.472308 O\n0.879540 0.967016 0.254819 O\n0.520686 0.013500 0.086397 O\n0.821646 0.781199 0.138894 O\n0.979314 0.486500 0.586397 O\n0.178354 0.218801 0.861106 O\n0.879540 0.532984 0.245181 O\n0.769940 0.053331 0.588952 O\n0.436771 0.750000 0.250000 F\n0.936771 0.250000 0.250000 F\n0.563229 0.250000 0.750000 F\n0.063229 0.750000 0.750000 F\n",
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],
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"volume": 926.7510069680882,
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"formula_full": "Er12 Si4 Se8 O40 F4",
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{
"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
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{
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"created_at": "2022-09-04T14:38:08.886513Z",
"updated_at": "2022-09-04T14:38:08.886543Z",
"structure_string": "Li2 Ca2 Ta4 O12 F2\n1.0\n7.369841 0.038108 0.013081\n3.717923 6.439632 0.000000\n3.706601 2.153081 5.995125\nLi Ca Ta O F\n2 2 4 12 2\ndirect\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.000000 0.000000 Ta\n-0.000000 -0.000000 0.500000 Ta\n-0.000000 0.500000 0.000000 Ta\n0.677933 0.065998 0.074828 O\n0.074828 0.681239 0.677934 O\n0.074828 0.065998 0.677934 O\n0.324969 0.925030 0.324970 O\n0.677933 0.681239 0.074828 O\n0.675030 0.074970 0.675031 O\n0.925172 0.318760 0.322066 O\n0.322066 0.934001 0.925173 O\n0.925171 0.934002 0.322066 O\n0.934586 0.315413 0.934587 O\n0.065413 0.684586 0.065414 O\n0.322066 0.318759 0.925173 O\n0.632614 0.617385 0.632615 F\n0.367385 0.382614 0.367386 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ca",
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"O",
"F"
],
"chemical_system": "Ca-F-Li-O-Ta",
"density": 6.138104748218685,
"density_atomic": 0.07761069226992987,
"volume": 283.46609670074884,
"volume_molar": 7.759421522816733,
"formula_full": "Li2 Ca2 Ta4 O12 F2",
"formula_reduced": "LiCaTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 2.7906309184090903,
"spacegroup": 74
},
{
"id": "jvasp-55135",
"created_at": "2022-09-04T14:38:29.830938Z",
"updated_at": "2022-09-04T14:38:29.830967Z",
"structure_string": "K2 Sr2 Nb4 O12 F2\n1.0\n3.907790 0.000043 -0.000255\n-0.000037 7.779363 -0.000072\n-1.953332 -3.889461 11.209787\nK Sr Nb O F\n2 2 4 12 2\ndirect\n0.237142 0.237113 0.474225 K\n0.762858 0.762886 0.525775 K\n-0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.607938 0.353797 0.215841 Nb\n0.607932 0.862045 0.215841 Nb\n0.392062 0.646203 0.784159 Nb\n0.392067 0.137955 0.784159 Nb\n0.594725 0.594705 0.189410 O\n0.084626 0.332240 0.169218 O\n0.915380 0.163027 0.830782 O\n0.312382 0.593744 0.624825 O\n0.405275 0.405295 0.810590 O\n0.422331 0.922350 0.844699 O\n0.915374 0.667760 0.830782 O\n0.084619 0.836972 0.169218 O\n0.687618 0.406256 0.375175 O\n0.577669 0.077650 0.155301 O\n0.312392 0.031080 0.624825 O\n0.687607 0.968919 0.375175 O\n0.500000 0.276842 0.000000 F\n0.499999 0.723157 -0.000000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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],
"chemical_system": "F-K-Nb-O-Sr",
"density": 4.166536626395841,
"density_atomic": 0.0645589411910334,
"volume": 340.7738663944442,
"volume_molar": 9.32812813980353,
"formula_full": "K2 Sr2 Nb4 O12 F2",
"formula_reduced": "KSrNb2O6F",
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"spacegroup": 71
}
]
}