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{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n4.931558 -0.000000 0.000000\n0.000000 6.279741 0.000000\n-0.000000 -0.000000 8.595314\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.521684 0.260260 0.734137 Li\n0.521684 0.739739 0.734137 Li\n0.910072 0.500000 0.927068 Li\n0.410072 0.000000 0.072932 Li\n0.021684 0.760260 0.265863 Li\n0.021684 0.239740 0.265863 Li\n0.519179 0.500000 0.359100 Fe\n0.019179 0.000000 0.640900 Fe\n0.029715 0.500000 0.584621 P\n0.529716 0.000000 0.415379 P\n0.947749 0.000000 0.968023 C\n0.447748 0.500000 0.031976 C\n0.933098 0.500000 0.411325 O\n0.343985 0.500000 0.584619 O\n0.416260 0.805459 0.324673 O\n0.416260 0.194540 0.324673 O\n0.653740 0.500000 0.126929 O\n0.200892 0.500000 0.081120 O\n0.916260 0.305460 0.675327 O\n0.503833 0.500000 0.883930 O\n0.700892 0.000000 0.918879 O\n0.153740 0.000000 0.873070 O\n0.916260 0.694540 0.675327 O\n0.433098 0.000000 0.588675 O\n0.003832 0.000000 0.116069 O\n0.843985 0.000000 0.415381 O\n",
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{
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"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
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{
"id": "jvasp-44418",
"created_at": "2022-09-04T14:36:12.537845Z",
"updated_at": "2022-09-04T14:36:12.537874Z",
"structure_string": "Na6 Cr2 B2 As2 O14\n1.0\n0.000000 5.292365 0.003841\n6.651097 0.000000 0.000000\n0.000000 -0.283148 -9.045622\nNa Cr B As O\n6 2 2 2 14\ndirect\n0.236397 0.750000 0.072923 Na\n0.752992 0.998641 0.246329 Na\n0.752992 0.501360 0.246329 Na\n0.247008 0.498640 0.753671 Na\n0.247008 0.001360 0.753671 Na\n0.763603 0.250000 0.927077 Na\n0.219289 0.250000 0.327139 Cr\n0.780711 0.750000 0.672861 Cr\n0.720765 0.750000 0.936032 B\n0.279235 0.250000 0.063968 B\n0.286117 0.750000 0.423829 As\n0.713883 0.250000 0.576171 As\n0.526027 0.750000 0.826484 O\n0.791129 0.051665 0.691749 O\n0.791129 0.448335 0.691749 O\n0.391785 0.250000 0.533758 O\n0.127289 0.750000 0.584780 O\n0.872711 0.250000 0.415220 O\n0.685495 0.750000 0.082185 O\n0.208872 0.551665 0.308251 O\n0.208872 0.948336 0.308251 O\n0.473973 0.250000 0.173516 O\n0.042518 0.250000 0.130511 O\n0.957483 0.750000 0.869489 O\n0.608216 0.750000 0.466242 O\n0.314505 0.250000 0.917815 O\n",
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{
"id": "jvasp-45969",
"created_at": "2022-09-04T14:38:01.616308Z",
"updated_at": "2022-09-04T14:38:01.616327Z",
"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 4.942839 0.115693\n6.378307 0.000000 0.000000\n0.000000 -0.653872 -8.335854\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.208772 0.750000 0.103493 Li\n0.734817 0.982330 0.269846 Li\n0.734817 0.517671 0.269846 Li\n0.265184 0.482330 0.730154 Li\n0.265184 0.017671 0.730154 Li\n0.791229 0.250000 0.896507 Li\n0.208503 0.250000 0.335745 Mg\n0.791498 0.750000 0.664255 Mg\n0.731626 0.250000 0.588275 P\n0.268374 0.750000 0.411725 P\n0.318515 0.250000 0.040632 C\n0.681485 0.750000 0.959368 C\n0.497580 0.750000 0.835976 O\n0.835380 0.060537 0.693392 O\n0.835380 0.439464 0.693392 O\n0.414528 0.250000 0.563689 O\n0.162063 0.750000 0.577971 O\n0.837937 0.250000 0.422029 O\n0.066775 0.250000 0.068571 O\n0.164620 0.560537 0.306608 O\n0.164620 0.939464 0.306608 O\n0.502420 0.250000 0.164023 O\n0.609783 0.750000 0.104524 O\n0.390218 0.250000 0.895476 O\n0.585473 0.750000 0.436311 O\n0.933226 0.750000 0.931428 O\n",
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"formula_full": "Li6 Mg2 P2 C2 O14",
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{
"id": "jvasp-44541",
"created_at": "2022-09-04T14:38:31.932221Z",
"updated_at": "2022-09-04T14:38:31.932230Z",
"structure_string": "K6 Be2 P2 C2 O14\n1.0\n0.000000 5.275826 0.021828\n8.063250 0.000000 0.000000\n0.000000 -0.665200 -8.970031\nK Be P C O\n6 2 2 2 14\ndirect\n0.203101 0.750000 0.079916 K\n0.737282 0.982398 0.296514 K\n0.737282 0.517602 0.296514 K\n0.262719 0.482398 0.703486 K\n0.262719 0.017602 0.703486 K\n0.796900 0.250000 0.920083 K\n0.211098 0.250000 0.372690 Be\n0.788903 0.750000 0.627310 Be\n0.736669 0.250000 0.561880 P\n0.263331 0.750000 0.438119 P\n0.341136 0.250000 0.101862 C\n0.658865 0.750000 0.898138 C\n0.428547 0.750000 0.844179 O\n0.758783 0.091311 0.655461 O\n0.758783 0.408689 0.655461 O\n0.471624 0.250000 0.468739 O\n0.046071 0.750000 0.548856 O\n0.953930 0.250000 0.451144 O\n0.718929 0.750000 0.040519 O\n0.241218 0.591311 0.344539 O\n0.241218 0.908689 0.344539 O\n0.571454 0.250000 0.155820 O\n0.156893 0.250000 0.195004 O\n0.843107 0.750000 0.804996 O\n0.528376 0.750000 0.531261 O\n0.281072 0.250000 0.959481 O\n",
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{
"id": "jvasp-117447",
"created_at": "2022-09-04T14:38:27.536538Z",
"updated_at": "2022-09-04T14:38:27.536556Z",
"structure_string": "Na6 Ni2 B2 P2 O14\n1.0\n6.691042 -0.000000 0.000000\n0.000000 5.069685 0.165885\n0.000000 0.033398 8.741283\nNa Ni B P O\n6 2 2 2 14\ndirect\n0.750000 0.227251 0.920685 Na\n0.990877 0.745873 0.733299 Na\n0.509122 0.745873 0.733299 Na\n0.490877 0.254128 0.266700 Na\n0.009122 0.254128 0.266700 Na\n0.250000 0.772751 0.079314 Na\n0.250000 0.217604 0.661495 Ni\n0.750000 0.782397 0.338504 Ni\n0.750000 0.724363 0.071110 B\n0.250000 0.275639 0.928890 B\n0.750000 0.279505 0.580373 P\n0.250000 0.720496 0.419626 P\n0.750000 0.523802 0.184912 O\n0.066865 0.786450 0.316464 O\n0.433135 0.786450 0.316464 O\n0.250000 0.416979 0.463874 O\n0.750000 0.127107 0.431282 O\n0.250000 0.872894 0.568717 O\n0.750000 0.694803 0.919975 O\n0.566865 0.213551 0.683535 O\n0.933135 0.213551 0.683535 O\n0.250000 0.476200 0.815087 O\n0.250000 0.034468 0.856556 O\n0.750000 0.965533 0.143443 O\n0.750000 0.583022 0.536125 O\n0.250000 0.305198 0.080025 O\n",
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{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
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"structure_string": "Na6 Mn2 Si2 C2 O14\n1.0\n0.000000 5.213041 -0.046256\n6.414646 0.000000 0.000000\n0.000000 -0.164957 -9.144013\nNa Mn Si C O\n6 2 2 2 14\ndirect\n0.219832 0.750000 0.096357 Na\n0.740556 0.998107 0.260576 Na\n0.740556 0.501894 0.260576 Na\n0.259443 0.498107 0.739424 Na\n0.259443 0.001893 0.739424 Na\n0.780167 0.250000 0.903643 Na\n0.216215 0.250000 0.354720 Mn\n0.783784 0.750000 0.645280 Mn\n0.687249 0.250000 0.572316 Si\n0.312751 0.750000 0.427684 Si\n0.282729 0.250000 0.054260 C\n0.717270 0.750000 0.945740 C\n0.487400 0.750000 0.894328 O\n0.749379 0.047230 0.679458 O\n0.749379 0.452771 0.679458 O\n0.370667 0.250000 0.542056 O\n0.160806 0.750000 0.580847 O\n0.839193 0.250000 0.419153 O\n0.764969 0.750000 0.084606 O\n0.250620 0.547230 0.320542 O\n0.250620 0.952771 0.320542 O\n0.512599 0.250000 0.105672 O\n0.086457 0.250000 0.143782 O\n0.913542 0.750000 0.856218 O\n0.629332 0.750000 0.457944 O\n0.235030 0.250000 0.915394 O\n",
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{
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"created_at": "2022-09-04T14:38:07.283265Z",
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"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n0.000000 5.266660 -0.008656\n6.804339 0.000000 0.000000\n0.000000 -0.161320 -9.062854\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.242816 0.750000 0.075670 Na\n0.755379 0.002095 0.243537 Na\n0.755379 0.497905 0.243537 Na\n0.244621 0.502095 0.756463 Na\n0.244621 0.997905 0.756463 Na\n0.757184 0.250000 0.924330 Na\n0.225289 0.250000 0.330430 Fe\n0.774711 0.750000 0.669569 Fe\n0.731654 0.750000 0.939401 B\n0.268346 0.250000 0.060599 B\n0.289698 0.750000 0.423451 As\n0.710301 0.250000 0.576549 As\n0.531300 0.750000 0.833805 O\n0.784552 0.053135 0.688152 O\n0.784552 0.446865 0.688152 O\n0.386021 0.250000 0.536451 O\n0.134906 0.750000 0.587724 O\n0.865094 0.250000 0.412276 O\n0.694955 0.750000 0.085950 O\n0.215448 0.553135 0.311848 O\n0.215448 0.946865 0.311848 O\n0.468700 0.250000 0.166195 O\n0.031451 0.250000 0.127953 O\n0.968549 0.750000 0.872046 O\n0.613979 0.750000 0.463549 O\n0.305045 0.250000 0.914049 O\n",
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{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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{
"id": "jvasp-52418",
"created_at": "2022-09-04T14:37:43.512857Z",
"updated_at": "2022-09-04T14:37:43.512882Z",
"structure_string": "Fe3 P1 H6 Pb1 S1 O14\n1.0\n3.511207 2.027196 5.590373\n-3.511207 2.027196 5.590373\n0.000000 -4.054392 5.590373\nFe P H Pb S O\n3 1 6 1 1 14\ndirect\n0.004441 0.004441 0.501025 Fe\n0.004441 0.501025 0.004441 Fe\n0.501025 0.004441 0.004441 Fe\n0.310787 0.310787 0.310786 P\n0.317457 0.706262 0.317456 H\n0.706262 0.317457 0.317456 H\n0.317458 0.317458 0.706261 H\n0.689762 0.689762 0.294435 H\n0.294436 0.689763 0.689761 H\n0.689763 0.294436 0.689761 H\n0.998659 0.998659 0.998657 Pb\n0.695198 0.695198 0.695196 S\n0.159027 0.521648 0.159027 O\n0.881903 0.265873 0.265873 O\n0.739372 0.121573 0.739370 O\n0.739372 0.739372 0.121572 O\n0.121573 0.739372 0.739370 O\n0.159027 0.159027 0.521647 O\n0.607479 0.607479 0.607477 O\n0.839640 0.491858 0.839638 O\n0.839640 0.839640 0.491857 O\n0.491858 0.839640 0.839638 O\n0.402329 0.402329 0.402328 O\n0.265874 0.265874 0.881902 O\n0.521648 0.159027 0.159027 O\n0.265873 0.881903 0.265873 O\n",
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{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
"nsites": 12,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 3.0891081695456157,
"density_atomic": 0.06458941071216617,
"volume": 185.7889686202023,
"volume_molar": 9.32372767238401,
"formula_full": "H6 Pb1 C1 N1 Cl3",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.7128521893749995,
"spacegroup": 6
},
{
"id": "jvasp-32151",
"created_at": "2022-09-04T14:36:54.488790Z",
"updated_at": "2022-09-04T14:36:54.488804Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701466 -0.000060 0.120984\n-0.000061 5.644089 0.000134\n0.122329 0.000141 5.777092\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.939945 0.999930 0.758004 H\n0.803881 0.159767 0.996698 H\n0.803836 0.840168 0.996738 H\n0.229496 0.149687 0.020615 H\n0.229468 0.850160 0.020632 H\n0.107129 0.999935 0.243173 H\n0.482203 0.499944 0.492384 Pb\n0.902360 0.999952 0.945536 C\n0.129992 0.999932 0.064428 N\n0.434075 0.499938 0.986918 Cl\n0.440091 0.999946 0.529317 Cl\n0.975511 0.499941 0.441336 Cl\n",
"nsites": 12,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pb",
"density": 3.088577816701079,
"density_atomic": 0.06457832169364755,
"volume": 185.82087123488094,
"volume_molar": 9.3253286893524,
"formula_full": "H6 Pb1 C1 N1 Cl3",
"formula_reduced": "H6PbCNCl3",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.7128505227083326,
"spacegroup": 6
}
]
}