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{
"id": "jvasp-44526",
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"structure_string": "Na6 Cu2 C2 S2 O14\n1.0\n0.000000 5.140472 -0.080951\n6.970256 0.000000 0.000000\n0.000000 0.123372 -8.953337\nNa Cu C S O\n6 2 2 2 14\ndirect\n0.268378 0.750000 0.077762 Na\n0.769933 0.009682 0.259345 Na\n0.769933 0.490319 0.259345 Na\n0.230066 0.509682 0.740655 Na\n0.230066 0.990319 0.740655 Na\n0.731621 0.250000 0.922238 Na\n0.307594 0.250000 0.366610 Cu\n0.692406 0.750000 0.633390 Cu\n0.766724 0.750000 0.939123 C\n0.233275 0.250000 0.060877 C\n0.280548 0.750000 0.403544 S\n0.719451 0.250000 0.596456 S\n0.567804 0.750000 0.850823 O\n0.789985 0.078369 0.684991 O\n0.789985 0.421631 0.684991 O\n0.426678 0.250000 0.578404 O\n0.151574 0.750000 0.553098 O\n0.848425 0.250000 0.446902 O\n0.723399 0.750000 0.083326 O\n0.210014 0.578370 0.315009 O\n0.210014 0.921631 0.315009 O\n0.432195 0.250000 0.149177 O\n-0.000645 0.250000 0.116007 O\n0.000644 0.750000 0.883993 O\n0.573321 0.750000 0.421596 O\n0.276600 0.250000 0.916674 O\n",
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{
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"structure_string": "Ti1 Mn1 H12 O6 F6\n1.0\n-4.887412 2.821750 3.276923\n-0.000000 -5.643497 3.276923\n4.887413 2.821748 3.276923\nTi Mn H O F\n1 1 12 6 6\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Mn\n0.217369 0.780050 0.723768 H\n0.723768 0.217368 0.780051 H\n0.975820 0.708834 0.647431 H\n0.647431 0.975821 0.708834 H\n0.352568 0.024177 0.291165 H\n0.219948 0.276229 0.782632 H\n0.276230 0.782632 0.219948 H\n0.780050 0.723770 0.217367 H\n0.782629 0.219949 0.276230 H\n0.291165 0.352567 0.024178 H\n0.708832 0.647431 0.975822 H\n0.024178 0.291165 0.352567 H\n0.233883 0.229076 0.921135 O\n0.078864 0.766118 0.770924 O\n0.770924 0.078863 0.766119 O\n0.229075 0.921137 0.233881 O\n0.766118 0.770924 0.078863 O\n0.921136 0.233882 0.229076 O\n0.450495 0.766470 0.621802 F\n0.378197 0.549504 0.233529 F\n0.549504 0.233530 0.378196 F\n0.766470 0.621802 0.450494 F\n0.233529 0.378196 0.549504 F\n0.621802 0.450495 0.766470 F\n",
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"formula_full": "Ti1 Mn1 H12 O6 F6",
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{
"id": "jvasp-35155",
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"updated_at": "2022-09-04T14:38:15.272737Z",
"structure_string": "K8 P4 O14\n1.0\n2.964555 -5.134758 -0.000000\n2.964555 5.134758 0.000000\n-0.000000 0.000000 14.931807\nK P O\n8 4 14\ndirect\n0.333332 0.666666 0.919503 K\n0.666666 0.333332 0.080497 K\n0.666666 0.333332 0.419503 K\n0.333332 0.666666 0.580497 K\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.333332 0.666666 0.358132 P\n0.666666 0.333332 0.641869 P\n0.333332 0.666666 0.141868 P\n0.666666 0.333332 0.858132 P\n0.809768 0.619536 0.613473 O\n0.619536 0.809768 0.386527 O\n0.190231 0.380462 0.386527 O\n0.190230 0.809768 0.386527 O\n0.380462 0.190231 0.613473 O\n0.809768 0.190230 0.613473 O\n0.190230 0.809768 0.113473 O\n0.809768 0.619536 0.886527 O\n0.809768 0.190230 0.886527 O\n0.619536 0.809768 0.113473 O\n0.190231 0.380462 0.113473 O\n0.333332 0.666666 0.250000 O\n0.380462 0.190231 0.886527 O\n0.666666 0.333332 0.750000 O\n",
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{
"id": "jvasp-46750",
"created_at": "2022-09-04T14:38:07.978429Z",
"updated_at": "2022-09-04T14:38:07.978452Z",
"structure_string": "Li6 Mn1 Fe1 P2 C2 O14\n1.0\n0.000000 4.955103 0.108426\n6.379768 0.000000 0.000000\n0.000000 -0.854121 -8.539821\nLi Mn Fe P C O\n6 1 1 2 2 14\ndirect\n0.803940 0.500000 0.897173 Li\n0.270846 0.262285 0.731902 Li\n0.270846 0.737715 0.731902 Li\n0.729938 0.766588 0.267956 Li\n0.729938 0.233412 0.267956 Li\n0.195251 0.000000 0.104799 Li\n0.223615 0.500000 0.341463 Mn\n0.786162 0.000000 0.665724 Fe\n0.261475 0.000000 0.407335 P\n0.735066 0.500000 0.593951 P\n0.665023 0.000000 0.960391 C\n0.337344 0.500000 0.036813 C\n0.521582 0.500000 0.159829 O\n0.149446 0.812497 0.302527 O\n0.149446 0.187504 0.302527 O\n0.824539 0.500000 0.429317 O\n0.579141 0.000000 0.426600 O\n0.418247 0.500000 0.578381 O\n0.916927 0.000000 0.938162 O\n0.848019 0.689265 0.696805 O\n0.848019 0.310735 0.696805 O\n0.483946 0.000000 0.835729 O\n0.410826 0.500000 0.896603 O\n0.589475 0.000000 0.099834 O\n0.164807 0.000000 0.570156 O\n0.086131 0.500000 0.059352 O\n",
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"formula_full": "Li6 Mn1 Fe1 P2 C2 O14",
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{
"id": "jvasp-45080",
"created_at": "2022-09-04T14:38:07.283265Z",
"updated_at": "2022-09-04T14:38:07.283290Z",
"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-46720",
"created_at": "2022-09-04T14:38:07.752567Z",
"updated_at": "2022-09-04T14:38:07.752588Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 4.801384 0.004335\n10.013088 0.000000 0.000000\n0.000000 -0.066862 -6.051290\nLi Mn P O\n2 4 4 16\ndirect\n0.250083 0.797048 0.749792 Li\n0.749916 0.297048 0.250207 Li\n0.297250 0.516084 0.998241 Mn\n0.202800 0.078212 0.501805 Mn\n0.797199 0.578212 0.498194 Mn\n0.702750 0.016084 0.001758 Mn\n0.165422 0.202025 0.000545 P\n0.665469 0.892289 0.500528 P\n0.834578 0.702025 0.999454 P\n0.334531 0.392289 0.499471 P\n0.983859 0.906305 0.514919 O\n0.965902 0.624176 0.196823 O\n0.015871 0.136967 0.205647 O\n0.484101 0.457362 0.294386 O\n0.534191 0.970164 0.303167 O\n0.574489 0.744385 0.500408 O\n0.016140 0.406304 0.485080 O\n0.034097 0.124176 0.803177 O\n0.465809 0.470164 0.696832 O\n0.515899 0.957362 0.705613 O\n0.984129 0.636967 0.794352 O\n0.483818 0.187960 0.014917 O\n0.516181 0.687960 0.985083 O\n0.074572 0.349949 0.000401 O\n0.425511 0.244385 0.499591 O\n0.925428 0.849949 -0.000402 O\n",
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{
"id": "jvasp-46787",
"created_at": "2022-09-04T14:38:07.518738Z",
"updated_at": "2022-09-04T14:38:07.518773Z",
"structure_string": "Li4 Si4 Ni4 O14\n1.0\n5.015066 0.000000 0.000000\n-2.507533 4.112912 0.000000\n0.000000 0.000000 13.057951\nLi Si Ni O\n4 4 4 14\ndirect\n0.341689 0.594450 0.583241 Li\n0.341689 0.594450 0.916759 Li\n0.747239 0.405549 0.416759 Li\n0.747239 0.405549 0.083241 Li\n0.398683 0.702607 0.363633 Si\n0.398683 0.702607 0.136367 Si\n0.696076 0.297393 0.636367 Si\n0.696076 0.297393 0.863632 Si\n0.014176 0.996356 0.750000 Ni\n0.017819 0.003643 0.250000 Ni\n0.040040 0.000000 0.000000 Ni\n0.040040 0.000000 0.500000 Ni\n0.327909 0.193188 0.864917 O\n0.752618 0.027729 0.130255 O\n0.752618 0.027729 0.369745 O\n0.848825 0.487234 0.750000 O\n0.327909 0.193188 0.635083 O\n0.367973 0.446906 0.449333 O\n0.134721 0.806812 0.135083 O\n0.724889 0.972271 0.630255 O\n0.724889 0.972271 0.869745 O\n0.361590 0.512765 0.250000 O\n0.134721 0.806812 0.364917 O\n0.921069 0.553094 0.949333 O\n0.367973 0.446906 0.050667 O\n0.921069 0.553094 0.550667 O\n",
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{
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"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
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{
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"updated_at": "2022-09-04T14:38:36.044031Z",
"structure_string": "Tl2 In10 Se14\n1.0\n0.000000 9.591629 -0.008749\n4.124665 0.000000 0.000000\n0.000000 -3.432614 -17.709581\nTl In Se\n2 10 14\ndirect\n0.022629 0.749999 0.727802 Tl\n0.977372 0.250000 0.272198 Tl\n0.852215 0.749999 0.047084 In\n0.483420 0.749999 0.397256 In\n0.566792 0.250000 0.123303 In\n0.147786 0.250000 0.952916 In\n0.516580 0.250000 0.602744 In\n0.679731 0.749999 0.813173 In\n0.171034 0.749999 0.533920 In\n0.320270 0.250000 0.186827 In\n0.828967 0.250000 0.466080 In\n0.433209 0.749999 0.876697 In\n0.257538 0.250000 0.821411 Se\n0.056317 0.250000 0.091699 Se\n0.029449 0.250000 0.591640 Se\n0.378742 0.749999 0.657487 Se\n0.738885 0.250000 0.727114 Se\n0.336604 0.749999 0.006845 Se\n0.261115 0.749999 0.272886 Se\n0.329544 0.250000 0.466413 Se\n0.663396 0.250000 0.993156 Se\n0.670457 0.749999 0.533587 Se\n0.621259 0.250000 0.342513 Se\n0.970551 0.749999 0.408360 Se\n0.943683 0.749999 0.908301 Se\n0.742462 0.749999 0.178589 Se\n",
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{
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"created_at": "2022-09-04T14:38:40.036922Z",
"updated_at": "2022-09-04T14:38:40.036952Z",
"structure_string": "Rb4 Na8 Co4 O10\n1.0\n6.472495 -0.000000 0.000000\n0.000000 6.472495 0.000000\n-0.000000 -0.000000 10.038521\nRb Na Co O\n4 8 4 10\ndirect\n0.302018 0.302018 -0.000000 Rb\n0.197982 0.802017 0.500000 Rb\n0.802017 0.197982 0.500000 Rb\n0.697982 0.697982 -0.000000 Rb\n-0.000000 0.500000 0.750000 Na\n0.500000 0.000000 0.750000 Na\n0.000000 0.000000 0.776162 Na\n0.500000 0.000000 0.250000 Na\n0.500000 0.500000 0.276162 Na\n0.500000 0.500000 0.723837 Na\n0.000000 0.000000 0.223837 Na\n-0.000000 0.500000 0.250000 Na\n0.289769 0.289769 0.500000 Co\n0.210230 0.789769 -0.000000 Co\n0.710230 0.710230 0.500000 Co\n0.789769 0.210230 -0.000000 Co\n0.777146 0.777146 0.330385 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.722853 0.277146 0.830385 O\n0.277146 0.722853 0.830385 O\n0.222854 0.222854 0.330385 O\n0.777146 0.777146 0.669615 O\n0.222854 0.222854 0.669615 O\n0.722853 0.277146 0.169615 O\n0.277146 0.722853 0.169615 O\n",
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{
"id": "jvasp-112429",
"created_at": "2022-09-04T14:38:40.154584Z",
"updated_at": "2022-09-04T14:38:40.154611Z",
"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.6350915487589472,
"density_atomic": 0.08605919219807642,
"volume": 302.11763945166507,
"volume_molar": 6.997672887910986,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.0199356910875332,
"spacegroup": 14
},
{
"id": "jvasp-116519",
"created_at": "2022-09-04T14:38:31.980672Z",
"updated_at": "2022-09-04T14:38:31.980708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.8147176239948695,
"density_atomic": 0.08957473887840064,
"volume": 290.2604051717692,
"volume_molar": 6.723034680765485,
"formula_full": "Li4 Fe6 F16",
"formula_reduced": "Li2Fe3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 0.8125891353846153,
"spacegroup": 2
}
]
}