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{
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{
"id": "jvasp-45132",
"created_at": "2022-09-04T14:38:10.834119Z",
"updated_at": "2022-09-04T14:38:10.834144Z",
"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",
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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",
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"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",
"nsites": 26,
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],
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"formula_full": "Na6 V2 P2 C2 O14",
"formula_reduced": "Na3VPCO7",
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},
{
"id": "jvasp-42949",
"created_at": "2022-09-04T14:38:12.306960Z",
"updated_at": "2022-09-04T14:38:12.306970Z",
"structure_string": "Na6 Mn2 Si2 B2 O14\n1.0\n0.000000 5.223470 0.008154\n6.414811 0.000000 0.000000\n0.000000 -0.361133 -8.877264\nNa Mn Si B O\n6 2 2 2 14\ndirect\n0.229801 0.750000 0.081805 Na\n0.746694 0.989749 0.263160 Na\n0.746694 0.510250 0.263160 Na\n0.253307 0.489749 0.736840 Na\n0.253307 0.010251 0.736840 Na\n0.770200 0.250000 0.918196 Na\n0.215428 0.250000 0.332897 Mn\n0.784572 0.750000 0.667103 Mn\n0.721216 0.250000 0.571176 Si\n0.278785 0.750000 0.428824 Si\n0.278033 0.250000 0.067491 B\n0.721967 0.750000 0.932509 B\n0.528916 0.750000 0.817296 O\n0.785919 0.050128 0.683154 O\n0.785919 0.449871 0.683154 O\n0.412368 0.250000 0.519172 O\n0.106762 0.750000 0.577107 O\n0.893239 0.250000 0.422893 O\n0.684609 0.750000 0.080028 O\n0.214082 0.550128 0.316846 O\n0.214082 0.949871 0.316846 O\n0.471084 0.250000 0.182704 O\n0.038949 0.250000 0.134049 O\n0.961051 0.750000 0.865951 O\n0.587633 0.750000 0.480828 O\n0.315392 0.250000 0.919972 O\n",
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],
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"formula_full": "Na6 Mn2 Si2 B2 O14",
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"formula_anonymous": "ABCD3E7",
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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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"density_atomic": 0.0991150178661446,
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"formula_full": "Li6 Mg2 P2 C2 O14",
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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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],
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"formula_full": "Na6 Mn2 Si2 C2 O14",
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{
"id": "jvasp-45228",
"created_at": "2022-09-04T14:38:04.749053Z",
"updated_at": "2022-09-04T14:38:04.749085Z",
"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n0.000000 5.274307 -0.008791\n6.590338 0.000000 0.000000\n0.000000 -0.072664 -8.908998\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.999623 0.514201 0.998992 Na\n0.561190 0.765928 0.838043 Na\n0.500785 0.512277 0.501155 Na\n0.499216 0.012277 0.498845 Na\n0.438811 0.265928 0.161957 Na\n0.000378 0.014200 0.001008 Na\n0.970908 0.262407 0.703443 Fe\n0.029093 0.762407 0.296557 Fe\n0.984055 0.263433 0.343839 P\n0.015947 0.763434 0.656162 P\n0.502371 0.263000 0.845329 C\n0.497631 0.763000 0.154671 C\n0.075980 0.450542 0.251772 O\n0.078992 0.075755 0.253681 O\n0.437550 0.760982 0.294640 O\n0.695639 0.262528 0.362617 O\n0.121631 0.266294 0.500071 O\n0.878370 0.766294 0.499929 O\n0.679249 0.263664 0.947999 O\n0.562451 0.260982 0.705360 O\n0.921009 0.575755 0.746319 O\n0.924022 0.950542 0.748228 O\n0.264407 0.264392 0.885885 O\n0.735594 0.764392 0.114115 O\n0.304362 0.762529 0.637383 O\n0.320753 0.763664 0.052001 O\n",
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"formula_full": "Na6 Fe2 P2 C2 O14",
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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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{
"id": "jvasp-46772",
"created_at": "2022-09-04T14:38:08.396038Z",
"updated_at": "2022-09-04T14:38:08.396059Z",
"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 4.868063 0.115448\n6.193759 0.000000 0.000000\n0.000000 -0.355020 -8.696046\nLi V P C O\n6 2 2 2 14\ndirect\n0.678474 0.410708 0.872992 Li\n0.196379 0.428299 0.685366 Li\n0.733639 0.714882 0.634396 Li\n0.266360 0.214882 0.365605 Li\n0.803621 0.928300 0.314634 Li\n0.321525 0.910708 0.127008 Li\n0.245025 0.965846 0.761438 V\n0.754975 0.465846 0.238563 V\n0.294550 0.707357 0.423541 P\n0.705449 0.207357 0.576459 P\n0.791863 0.803834 0.976028 C\n0.208136 0.303834 0.023972 C\n0.378687 0.261052 0.140291 O\n0.139021 0.511500 0.353952 O\n0.194064 0.911561 0.335154 O\n0.737997 0.212598 0.399282 O\n0.609331 0.681823 0.405518 O\n0.390668 0.181823 0.594482 O\n0.047164 0.850073 0.959039 O\n0.805935 0.411561 0.664846 O\n0.860978 0.011500 0.646048 O\n0.621313 0.761052 0.859709 O\n0.297576 0.290462 0.884787 O\n0.702424 0.790462 0.115214 O\n0.262002 0.712599 0.600719 O\n-0.047164 0.350073 0.040961 O\n",
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"formula_full": "Li6 V2 P2 C2 O14",
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},
{
"id": "jvasp-119699",
"created_at": "2022-09-04T14:38:50.401843Z",
"updated_at": "2022-09-04T14:38:50.401876Z",
"structure_string": "Na6 Co2 B2 As2 O14\n1.0\n9.039455 0.008717 0.315154\n-0.004534 6.441847 -0.013936\n0.041840 0.011684 5.233123\nNa Co B As O\n6 2 2 2 14\ndirect\n0.075392 0.250297 0.768275 Na\n0.250357 0.005042 0.247895 Na\n0.250560 0.494973 0.247916 Na\n0.749447 0.505032 0.752087 Na\n0.749650 -0.005034 0.752103 Na\n0.924611 0.749702 0.231725 Na\n0.326775 0.750020 0.784109 Co\n0.673223 0.249975 0.215895 Co\n0.930940 0.250056 0.279426 B\n0.069061 0.749952 0.720571 B\n0.427860 0.249953 0.715442 As\n0.572141 0.750042 0.284559 As\n0.818547 0.250041 0.471326 O\n0.694573 0.950881 0.206126 O\n0.694474 0.549084 0.205925 O\n0.528755 0.749981 0.612576 O\n0.587353 0.249856 0.876879 O\n0.412649 0.750140 0.123117 O\n0.076605 0.250183 0.315963 O\n0.305525 0.450916 0.794058 O\n0.305429 0.049113 0.793874 O\n0.181453 0.749966 0.528671 O\n0.134316 0.750012 0.958882 O\n0.865679 0.249986 0.041119 O\n0.471245 0.250004 0.387425 O\n0.923396 0.749830 0.684027 O\n",
"nsites": 26,
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"formula_full": "Na6 Co2 B2 As2 O14",
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},
{
"id": "jvasp-119103",
"created_at": "2022-09-04T14:38:51.040646Z",
"updated_at": "2022-09-04T14:38:51.040679Z",
"structure_string": "Fe2 P2 H6 C2 O14\n1.0\n4.771358 0.069725 -1.493913\n-1.882365 7.316630 -0.843892\n0.067134 0.054965 7.596826\nFe P H C O\n2 2 6 2 14\ndirect\n0.466263 0.700097 0.743188 Fe\n0.533736 0.299903 0.256813 Fe\n0.856458 0.713383 0.452124 P\n0.143540 0.286617 0.547876 P\n0.041178 0.328549 0.040441 H\n0.756291 0.602771 0.080825 H\n0.958821 0.671451 0.959560 H\n0.247059 0.017769 0.602809 H\n0.752939 0.982231 0.397192 H\n0.243707 0.397230 0.919176 H\n0.625733 0.052799 0.973943 C\n0.374265 0.947201 0.026058 C\n0.273408 0.146664 0.665092 O\n0.293116 0.029112 0.146764 O\n0.706882 0.970888 0.853236 O\n0.199063 0.457415 0.694131 O\n0.800936 0.542585 0.305870 O\n0.726591 0.853337 0.334909 O\n0.706273 0.670998 0.597103 O\n0.270108 0.783961 0.940603 O\n0.242767 0.383845 0.047436 O\n0.757232 0.616155 0.952565 O\n0.293726 0.329003 0.402898 O\n0.181897 0.795552 0.549255 O\n0.729891 0.216039 0.059398 O\n0.818102 0.204448 0.450746 O\n",
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"formula_full": "Fe2 P2 H6 C2 O14",
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{
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"created_at": "2022-09-04T14:38:47.194867Z",
"updated_at": "2022-09-04T14:38:47.194892Z",
"structure_string": "Ba1 Sr1 Nd1 Cu3 O7\n1.0\n3.813453 0.000000 0.000000\n0.000000 3.938505 0.000000\n-0.000000 0.000000 11.652193\nBa Sr Nd Cu O\n1 1 1 3 7\ndirect\n0.500000 0.499999 0.177785 Ba\n0.500000 0.499999 0.818964 Sr\n0.500000 0.499999 0.503615 Nd\n0.000000 0.000000 0.348755 Cu\n0.000000 0.000000 0.658241 Cu\n0.000000 0.000000 0.995775 Cu\n0.000000 0.000000 0.156321 O\n0.000000 0.000000 0.836458 O\n0.500000 0.000000 0.374445 O\n-0.000000 0.499999 0.371518 O\n0.500000 0.000000 0.633440 O\n-0.000000 0.499999 0.638373 O\n-0.000000 0.499999 0.986308 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
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"Sr",
"Nd",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nd-O-Sr",
"density": 6.374503550705321,
"density_atomic": 0.07428239257725902,
"volume": 175.00782552849338,
"volume_molar": 8.10709045718545,
"formula_full": "Ba1 Sr1 Nd1 Cu3 O7",
"formula_reduced": "BaSrNdCu3O7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 1.3969961253846153,
"spacegroup": 25
},
{
"id": "jvasp-45139",
"created_at": "2022-09-04T14:38:33.770286Z",
"updated_at": "2022-09-04T14:38:33.770314Z",
"structure_string": "Na6 Mn2 As2 C2 O14\n1.0\n0.000000 5.174364 -0.030519\n6.893665 0.000000 0.000000\n0.000000 0.009540 -9.214777\nNa Mn As C O\n6 2 2 2 14\ndirect\n0.239741 0.749999 0.081229 Na\n0.755060 0.001701 0.250237 Na\n0.755060 0.498299 0.250237 Na\n0.244939 0.501701 0.749763 Na\n0.244939 -0.001701 0.749763 Na\n0.760258 0.250000 0.918771 Na\n0.222968 0.250000 0.354005 Mn\n0.777031 0.749999 0.645995 Mn\n0.694395 0.250000 0.588012 As\n0.305604 0.749999 0.411989 As\n0.264531 0.250000 0.056380 C\n0.735468 0.749999 0.943621 C\n0.529171 0.749999 0.863947 O\n0.777686 0.053035 0.693253 O\n0.777686 0.446965 0.693253 O\n0.361382 0.250000 0.567635 O\n0.173939 0.749999 0.583446 O\n0.826061 0.250000 0.416554 O\n0.716399 0.749999 0.084053 O\n0.222313 0.553034 0.306747 O\n0.222313 0.946965 0.306747 O\n0.470828 0.250000 0.136054 O\n0.038405 0.250000 0.118752 O\n0.961594 0.749999 0.881248 O\n0.638617 0.749999 0.432366 O\n0.283600 0.250000 0.915947 O\n",
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"elements": [
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],
"chemical_system": "As-C-Mn-Na-O",
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"volume_molar": 7.613193772937813,
"formula_full": "Na6 Mn2 As2 C2 O14",
"formula_reduced": "Na3MnAsCO7",
"formula_anonymous": "ABCD3E7",
"energy_above_hull": 2.450834653183024,
"spacegroup": 11
}
]
}