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{
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{
"id": "jvasp-44457",
"created_at": "2022-09-04T14:38:10.961258Z",
"updated_at": "2022-09-04T14:38:10.961292Z",
"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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"formula_full": "Na6 Mn2 Si2 C2 O14",
"formula_reduced": "Na3MnSiCO7",
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{
"id": "jvasp-45132",
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"structure_string": "Na6 Co2 Si2 C2 O14\n1.0\n0.000000 5.131422 -0.059917\n6.295769 0.000000 0.000000\n0.000000 -0.092561 -9.197250\nNa Co Si C O\n6 2 2 2 14\ndirect\n0.231465 0.750000 0.099265 Na\n0.747923 -0.001217 0.258680 Na\n0.747923 0.501217 0.258680 Na\n0.252077 0.498783 0.741321 Na\n0.252077 0.001217 0.741321 Na\n0.768535 0.250000 0.900735 Na\n0.211505 0.250000 0.352787 Co\n0.788495 0.750000 0.647213 Co\n0.679707 0.250000 0.569898 Si\n0.320293 0.750000 0.430102 Si\n0.277475 0.250000 0.058768 C\n0.722525 0.750000 0.941232 C\n0.487938 0.750000 0.894165 O\n0.741523 0.045409 0.679432 O\n0.741523 0.454591 0.679432 O\n0.359864 0.250000 0.541295 O\n0.157554 0.750000 0.580830 O\n0.842446 0.250000 0.419170 O\n0.775977 0.750000 0.078615 O\n0.258477 0.545409 0.320568 O\n0.258477 0.954591 0.320568 O\n0.512062 0.250000 0.105835 O\n0.080755 0.250000 0.150722 O\n0.919245 0.750000 0.849278 O\n0.640136 0.750000 0.458706 O\n0.224023 0.250000 0.921386 O\n",
"nsites": 26,
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"formula_full": "Na6 Co2 Si2 C2 O14",
"formula_reduced": "Na3CoSiCO7",
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{
"id": "jvasp-45226",
"created_at": "2022-09-04T14:38:04.257773Z",
"updated_at": "2022-09-04T14:38:04.257784Z",
"structure_string": "Na6 V2 P2 C2 O14\n1.0\n0.000000 5.330592 0.007109\n6.658991 0.000000 0.000000\n0.000000 -0.170577 -8.802494\nNa V P C O\n6 2 2 2 14\ndirect\n0.000059 0.486435 0.999974 Na\n0.444872 0.236369 0.841161 Na\n0.500136 0.486673 0.500027 Na\n0.499863 0.986673 0.499972 Na\n0.555127 0.736369 0.158839 Na\n-0.000060 0.986435 0.000025 Na\n0.052460 0.736498 0.722060 V\n0.947539 0.236498 0.277939 V\n0.012099 0.736507 0.345120 P\n0.987901 0.236507 0.654879 P\n0.501841 0.736529 0.834145 C\n0.498158 0.236529 0.165854 C\n0.913496 0.551829 0.250613 O\n0.913270 0.921156 0.250668 O\n0.554696 0.236646 0.308361 O\n0.300002 0.736602 0.356293 O\n0.888053 0.736418 0.502723 O\n0.111946 0.236418 0.497276 O\n0.315107 0.736500 0.930097 O\n0.445303 0.736646 0.691638 O\n0.086729 0.421156 0.749332 O\n0.086503 0.051829 0.749386 O\n0.732883 0.736438 0.883671 O\n0.267116 0.236438 0.116329 O\n0.699997 0.236602 0.643706 O\n0.684892 0.236500 0.069903 O\n",
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],
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"formula_full": "Na6 V2 P2 C2 O14",
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{
"id": "jvasp-112441",
"created_at": "2022-09-04T14:38:40.459559Z",
"updated_at": "2022-09-04T14:38:40.459584Z",
"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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"formula_full": "Li6 Fe2 P2 C2 O14",
"formula_reduced": "Li3FePCO7",
"formula_anonymous": "ABCD3E7",
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},
{
"id": "jvasp-46759",
"created_at": "2022-09-04T14:38:03.973032Z",
"updated_at": "2022-09-04T14:38:03.973057Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 4.930511 0.132088\n6.304631 0.000000 0.000000\n0.000000 -0.575871 -8.505153\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.210838 0.750000 0.106568 Li\n0.736886 0.991805 0.259697 Li\n0.736886 0.508195 0.259697 Li\n0.263114 0.491805 0.740303 Li\n0.263114 0.008195 0.740303 Li\n0.789162 0.250000 0.893431 Li\n0.225886 0.250000 0.351970 Zn\n0.774114 0.750000 0.648029 Zn\n0.735260 0.250000 0.590252 P\n0.264739 0.750000 0.409747 P\n0.310599 0.250000 0.041603 C\n0.689401 0.750000 0.958397 C\n0.510210 0.750000 0.834278 O\n0.845614 0.059863 0.693349 O\n0.845614 0.440137 0.693349 O\n0.416879 0.250000 0.575975 O\n0.173140 0.750000 0.576770 O\n0.826860 0.250000 0.423229 O\n0.056702 0.250000 0.061634 O\n0.154386 0.559863 0.306651 O\n0.154386 0.940137 0.306651 O\n0.489790 0.250000 0.165721 O\n0.604455 0.750000 0.098545 O\n0.395545 0.250000 0.901454 O\n0.583121 0.750000 0.424024 O\n0.943298 0.750000 0.938365 O\n",
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"formula_full": "Li6 Zn2 P2 C2 O14",
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{
"id": "jvasp-45756",
"created_at": "2022-09-04T14:38:04.058576Z",
"updated_at": "2022-09-04T14:38:04.058601Z",
"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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"formula_full": "Na6 Zn2 P2 C2 O14",
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{
"id": "jvasp-55788",
"created_at": "2022-09-04T14:38:16.383247Z",
"updated_at": "2022-09-04T14:38:16.383269Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.150618 -0.011981\n6.581879 0.000000 0.000000\n0.000000 -0.100819 -9.024482\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.751400 0.999926 0.262746 Na\n0.248600 0.000074 0.737254 Na\n0.765768 0.250000 0.917842 Na\n0.234232 0.750000 0.082158 Na\n0.248600 0.499926 0.737254 Na\n0.751400 0.500074 0.262746 Na\n0.779263 0.750000 0.645149 Fe\n0.220737 0.250000 0.354851 Fe\n0.298573 0.750000 0.413063 P\n0.701428 0.250000 0.586937 P\n0.272136 0.250000 0.058953 C\n0.727864 0.750000 0.941047 C\n0.517273 0.750000 0.860956 O\n0.048253 0.250000 0.124755 O\n0.401212 0.250000 0.562060 O\n0.598789 0.750000 0.437940 O\n0.283488 0.250000 0.915796 O\n0.716513 0.750000 0.084203 O\n0.222607 0.561577 0.317329 O\n0.777393 0.061577 0.682671 O\n0.777393 0.438423 0.682671 O\n0.222607 0.938423 0.317329 O\n0.161818 0.750000 0.564203 O\n0.482727 0.250000 0.139043 O\n0.838182 0.250000 0.435797 O\n0.951747 0.750000 0.875244 O\n",
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{
"id": "jvasp-46796",
"created_at": "2022-09-04T14:38:04.293644Z",
"updated_at": "2022-09-04T14:38:04.293663Z",
"structure_string": "Li6 Cr2 P2 C2 O14\n1.0\n0.000000 4.944552 0.122823\n6.435871 0.000000 0.000000\n0.000000 -0.960971 -8.526783\nLi Cr P C O\n6 2 2 2 14\ndirect\n0.831180 0.109224 0.929087 Li\n0.262675 0.530968 0.689400 Li\n0.776683 0.767990 0.619872 Li\n0.223317 0.267990 0.380128 Li\n0.737325 0.030968 0.310600 Li\n0.168820 0.609224 0.070913 Li\n0.262393 0.987221 0.738602 Cr\n0.737607 0.487221 0.261398 Cr\n0.245092 0.796662 0.389286 P\n0.754908 0.296662 0.610714 P\n0.664656 0.724817 0.947893 C\n0.335344 0.224817 0.052107 C\n0.493553 0.242839 0.186725 O\n0.133383 0.594128 0.300356 O\n0.118721 0.987018 0.303112 O\n0.838291 0.287310 0.440972 O\n0.562057 0.794283 0.403859 O\n0.437943 0.294283 0.596141 O\n0.903786 0.802806 0.968473 O\n0.881279 0.487018 0.696888 O\n0.866617 0.094128 0.699644 O\n0.506447 0.742839 0.813275 O\n0.433872 0.124733 0.940430 O\n0.566128 0.624733 0.059570 O\n0.161709 0.787310 0.559028 O\n0.096214 0.302806 0.031527 O\n",
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"formula_full": "Li6 Cr2 P2 C2 O14",
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{
"id": "jvasp-44608",
"created_at": "2022-09-04T14:38:29.278986Z",
"updated_at": "2022-09-04T14:38:29.279011Z",
"structure_string": "Li6 Cr2 Si2 B2 O14\n1.0\n0.000000 5.054238 0.047184\n6.243640 0.000000 0.000000\n0.000000 -0.782266 -8.237056\nLi Cr Si B O\n6 2 2 2 14\ndirect\n0.234594 0.750000 0.102463 Li\n0.740214 0.002810 0.246457 Li\n0.740214 0.497190 0.246457 Li\n0.259786 0.502810 0.753544 Li\n0.259786 0.997190 0.753544 Li\n0.765406 0.250000 0.897538 Li\n0.202429 0.250000 0.314326 Cr\n0.797571 0.750000 0.685675 Cr\n0.727209 0.250000 0.572587 Si\n0.272791 0.750000 0.427414 Si\n0.295584 0.250000 0.034770 B\n0.704416 0.750000 0.965231 B\n0.516573 0.750000 0.826456 O\n0.817737 0.051131 0.697160 O\n0.817737 0.448869 0.697160 O\n0.403438 0.250000 0.522474 O\n0.128651 0.750000 0.594056 O\n0.871349 0.250000 0.405945 O\n0.631705 0.750000 0.117142 O\n0.182263 0.551131 0.302841 O\n0.182263 0.948869 0.302841 O\n0.483426 0.250000 0.173545 O\n0.037481 0.250000 0.081352 O\n0.962519 0.750000 0.918649 O\n0.596561 0.750000 0.477527 O\n0.368295 0.250000 0.882859 O\n",
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"formula_full": "Li6 Cr2 Si2 B2 O14",
"formula_reduced": "Li3CrSiBO7",
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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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"formula_full": "Fe3 P1 H6 Pb1 S1 O14",
"formula_reduced": "Fe3PH6PbSO14",
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},
{
"id": "jvasp-7127",
"created_at": "2022-09-04T14:38:33.515439Z",
"updated_at": "2022-09-04T14:38:33.515463Z",
"structure_string": "H6 Pb1 C1 Br3 N1\n1.0\n5.959283 0.000191 0.114473\n0.000187 5.902963 -0.000272\n0.114993 -0.000266 6.020397\nH Pb C Br N\n6 1 1 3 1\ndirect\n0.943208 0.999908 0.768066 H\n0.813533 0.152762 -0.002797 H\n0.813505 0.847178 -0.002771 H\n0.221456 0.142931 0.020897 H\n0.221445 0.856909 0.020903 H\n0.104300 0.999957 0.234232 H\n0.479531 0.499954 0.490891 Pb\n0.907636 -0.000054 0.948020 C\n0.435197 0.499934 0.986900 Br\n0.442577 -0.000051 0.526989 Br\n0.969635 0.499931 0.441803 Br\n0.125954 0.999935 0.062655 N\n",
"nsites": 12,
"nelements": 5,
"elements": [
"H",
"Pb",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-H-N-Pb",
"density": 3.7569374759842153,
"density_atomic": 0.05668281631549115,
"volume": 211.70437144846764,
"volume_molar": 10.624279369749976,
"formula_full": "H6 Pb1 C1 Br3 N1",
"formula_reduced": "H6PbCBr3N",
"formula_anonymous": "ABCD3E6",
"energy_above_hull": 2.665093032083333,
"spacegroup": 6
},
{
"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
}
]
}