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{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
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{
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"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
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{
"id": "jvasp-19366",
"created_at": "2022-09-04T14:38:11.968294Z",
"updated_at": "2022-09-04T14:38:11.968324Z",
"structure_string": "Ca4 Bi2 Sb2 O12\n1.0\n0.000000 5.751204 0.007590\n8.187316 0.000000 0.000000\n0.000000 -0.052250 -5.962891\nCa Bi Sb O\n4 2 2 12\ndirect\n0.492037 0.250000 0.556681 Ca\n0.507962 0.750000 0.443319 Ca\n0.007363 0.250000 0.053788 Ca\n0.992636 0.750000 0.946212 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.289788 0.438697 0.335084 O\n0.641785 0.250000 0.922314 O\n0.710211 0.938697 0.664916 O\n0.117196 0.750000 0.557028 O\n0.158436 0.059206 0.788502 O\n0.841564 0.940794 0.211498 O\n0.158436 0.440794 0.788502 O\n0.289788 0.061303 0.335084 O\n0.882803 0.250000 0.442972 O\n0.710211 0.561303 0.664916 O\n0.841564 0.559206 0.211498 O\n0.358214 0.750000 0.077686 O\n",
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"volume": 280.7709515831462,
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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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"formula_full": "Na6 Mn2 Si2 B2 O14",
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{
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"updated_at": "2022-09-04T14:38:12.384077Z",
"structure_string": "Na4 Mn2 C2 S2 O14\n1.0\n0.000000 5.233973 -0.005974\n6.771147 0.000000 0.000000\n0.000000 -0.029287 -8.991181\nNa Mn C S O\n4 2 2 2 14\ndirect\n0.774094 0.495650 0.209150 Na\n0.774094 0.004351 0.209150 Na\n0.225905 0.504351 0.790850 Na\n0.225905 0.995650 0.790850 Na\n0.230720 0.250000 0.363144 Mn\n0.769279 0.750000 0.636856 Mn\n0.285722 0.250000 0.077694 C\n0.714277 0.750000 0.922305 C\n0.278262 0.750000 0.419908 S\n0.721737 0.250000 0.580091 S\n0.527330 0.750000 0.823324 O\n0.813517 0.072148 0.659010 O\n0.813517 0.427853 0.659010 O\n0.179955 0.750000 0.575700 O\n0.434574 0.250000 0.573733 O\n0.565425 0.750000 0.426266 O\n0.056533 0.250000 0.134701 O\n0.186482 0.572148 0.340990 O\n0.186482 0.927853 0.340990 O\n0.472668 0.250000 0.176675 O\n0.943465 0.750000 0.865299 O\n0.670967 0.750000 0.060621 O\n0.820044 0.250000 0.424300 O\n0.329031 0.250000 0.939379 O\n",
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{
"id": "jvasp-42904",
"created_at": "2022-09-04T14:38:12.629855Z",
"updated_at": "2022-09-04T14:38:12.629880Z",
"structure_string": "Li4 V2 Si2 C2 O14\n1.0\n0.000000 5.009857 0.013137\n6.297722 0.000000 0.000000\n0.000000 -0.445989 -8.426669\nLi V Si C O\n4 2 2 2 14\ndirect\n0.754092 0.487081 0.219852 Li\n0.754092 0.012919 0.219852 Li\n0.245908 0.512919 0.780147 Li\n0.245908 0.987080 0.780147 Li\n0.189991 0.250000 0.341635 V\n0.810009 0.750000 0.658365 V\n0.300454 0.750000 0.422009 Si\n0.699546 0.250000 0.577991 Si\n0.265197 0.250000 0.049624 C\n0.734803 0.750000 0.950376 C\n0.534531 0.750000 0.842479 O\n0.801524 0.040872 0.678880 O\n0.801524 0.459128 0.678880 O\n0.170211 0.750000 0.597321 O\n0.372058 0.250000 0.549434 O\n0.627942 0.750000 0.450566 O\n0.029216 0.250000 0.109670 O\n0.198476 0.540871 0.321119 O\n0.198476 0.959128 0.321119 O\n0.465470 0.250000 0.157521 O\n0.970785 0.750000 0.890329 O\n0.702167 0.750000 0.097710 O\n0.829790 0.250000 0.402678 O\n0.297833 0.250000 0.902290 O\n",
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{
"id": "jvasp-44529",
"created_at": "2022-09-04T14:38:12.664699Z",
"updated_at": "2022-09-04T14:38:12.664726Z",
"structure_string": "Li6 Cr2 B2 As2 O14\n1.0\n0.000000 5.052467 0.030568\n6.435294 0.000000 0.000000\n0.000000 -0.748896 -8.446535\nLi Cr B As O\n6 2 2 2 14\ndirect\n0.236027 0.750000 0.094379 Li\n0.745643 0.009435 0.227707 Li\n0.745643 0.490564 0.227707 Li\n0.254356 0.509435 0.772292 Li\n0.254356 0.990564 0.772292 Li\n0.763973 0.250000 0.905620 Li\n0.209278 0.250000 0.309328 Cr\n0.790722 0.750000 0.690671 Cr\n0.701637 0.750000 0.965770 B\n0.298362 0.250000 0.034229 B\n0.273557 0.750000 0.422378 As\n0.726443 0.250000 0.577621 As\n0.509034 0.750000 0.834893 O\n0.826934 0.053263 0.708259 O\n0.826934 0.446737 0.708259 O\n0.386825 0.250000 0.530966 O\n0.139974 0.750000 0.600054 O\n0.860026 0.250000 0.399945 O\n0.634779 0.750000 0.116387 O\n0.173066 0.553263 0.291740 O\n0.173066 0.946736 0.291740 O\n0.490966 0.250000 0.165106 O\n0.040346 0.250000 0.082585 O\n0.959654 0.750000 0.917414 O\n0.613174 0.750000 0.469033 O\n0.365220 0.250000 0.883612 O\n",
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{
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"created_at": "2022-09-04T14:38:12.786772Z",
"updated_at": "2022-09-04T14:38:12.786804Z",
"structure_string": "Li6 V2 B2 P2 O14\n1.0\n0.000000 5.007745 0.024967\n6.334768 0.000000 0.000000\n0.000000 -0.858802 -8.343326\nLi V B P O\n6 2 2 2 14\ndirect\n0.227596 0.750000 0.095088 Li\n0.734365 -0.003387 0.243168 Li\n0.734365 0.503387 0.243168 Li\n0.265637 0.496613 0.756832 Li\n0.265637 0.003387 0.756832 Li\n0.772406 0.250000 0.904912 Li\n0.210352 0.250000 0.316774 V\n0.789650 0.750000 0.683226 V\n0.696240 0.750000 0.962397 B\n0.303761 0.250000 0.037603 B\n0.266214 0.750000 0.418625 P\n0.733787 0.250000 0.581375 P\n0.504817 0.750000 0.824660 O\n0.830378 0.061186 0.691919 O\n0.830378 0.438814 0.691919 O\n0.424919 0.250000 0.544389 O\n0.136687 0.750000 0.576204 O\n0.863314 0.250000 0.423796 O\n0.621194 0.750000 0.112554 O\n0.169624 0.561186 0.308081 O\n0.169624 0.938814 0.308081 O\n0.495185 0.250000 0.175340 O\n0.043110 0.250000 0.080390 O\n0.956892 0.750000 0.919610 O\n0.575083 0.750000 0.455611 O\n0.378808 0.250000 0.887446 O\n",
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{
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"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
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"formula_full": "K6 Zn2 P2 C2 O14",
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{
"id": "jvasp-51670",
"created_at": "2022-09-04T14:38:13.470308Z",
"updated_at": "2022-09-04T14:38:13.470325Z",
"structure_string": "Ba2 H4 O6\n1.0\n0.000000 5.361427 -0.213652\n4.087217 0.000000 0.000000\n0.000000 -1.764657 -6.587841\nBa H O\n2 4 6\ndirect\n0.859012 0.250000 0.722466 Ba\n0.140988 0.750001 0.277534 Ba\n0.623605 0.750001 0.047579 H\n0.376396 0.250000 -0.047580 H\n0.401775 0.750001 0.780025 H\n0.598225 0.250000 0.219974 H\n0.669557 0.750001 0.436365 O\n0.330443 0.250000 0.563634 O\n0.709190 0.750001 0.934956 O\n0.290810 0.250000 0.065043 O\n0.217270 0.750001 0.705801 O\n0.782730 0.250000 0.294199 O\n",
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{
"id": "jvasp-44472",
"created_at": "2022-09-04T14:38:13.295910Z",
"updated_at": "2022-09-04T14:38:13.295934Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n0.000000 4.758281 0.256818\n6.895640 0.000000 0.000000\n0.000000 -1.109395 -10.294860\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.967685 0.250000 0.260246 Cu\n0.032316 0.750000 0.739754 Cu\n0.441331 0.750000 0.218576 Sb\n0.558670 0.250000 0.781424 Sb\n0.562532 0.750000 0.926323 P\n0.098476 0.250000 0.567217 P\n0.901525 0.750000 0.432783 P\n0.437469 0.250000 0.073676 P\n0.673519 0.934227 0.867485 O\n0.673519 0.565773 0.867485 O\n0.259602 0.424398 0.648602 O\n0.259602 0.075602 0.648602 O\n0.778150 0.250000 0.565482 O\n0.808741 0.750000 0.568606 O\n0.191260 0.250000 0.431393 O\n0.764292 0.250000 0.079033 O\n0.740399 0.924398 0.351398 O\n0.740399 0.575602 0.351398 O\n0.326482 0.434227 0.132514 O\n0.326482 0.065773 0.132514 O\n0.235709 0.750000 0.920967 O\n0.716367 0.750000 0.076289 O\n0.221851 0.750000 0.434518 O\n0.283633 0.250000 0.923711 O\n",
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"elements": [
"Li",
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P-Sb",
"density": 3.848246053552051,
"density_atomic": 0.08337699695555027,
"volume": 335.8240404715858,
"volume_molar": 7.2227844368279515,
"formula_full": "Li4 Cu2 Sb2 P4 O16",
"formula_reduced": "Li2CuSb(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.312955396428571,
"spacegroup": 11
},
{
"id": "jvasp-43000",
"created_at": "2022-09-04T14:38:13.540469Z",
"updated_at": "2022-09-04T14:38:13.540478Z",
"structure_string": "Li2 V2 Si2 O10\n1.0\n0.000000 4.584665 0.056667\n6.229963 0.000000 0.000000\n0.000000 -0.355036 -6.401064\nLi V Si O\n2 2 2 10\ndirect\n0.499999 0.000000 0.499999 Li\n0.499999 0.500000 0.499999 Li\n0.892537 0.750000 0.244779 V\n0.107461 0.250000 0.755220 V\n0.983772 0.250000 0.254985 Si\n0.016226 0.750000 0.745014 Si\n0.150121 0.250000 0.035421 O\n0.246138 0.750000 0.295762 O\n0.773115 0.464213 0.265140 O\n0.773115 0.035787 0.265140 O\n0.229905 0.250000 0.451769 O\n0.770093 0.750000 0.548229 O\n0.226883 0.964213 0.734859 O\n0.226883 0.535786 0.734859 O\n0.753860 0.250000 0.704237 O\n0.849877 0.750000 0.964578 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.0168116353322203,
"density_atomic": 0.0875734730607286,
"volume": 182.70372797598947,
"volume_molar": 6.87667229530099,
"formula_full": "Li2 V2 Si2 O10",
"formula_reduced": "LiVSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.6199500375,
"spacegroup": 11
}
]
}