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{
"id": "jvasp-117279",
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"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n5.806654 0.000000 0.000000\n-2.903327 5.028710 0.000000\n-0.000000 -0.000000 9.476511\nLi Ni Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.893032 Li\n0.000000 0.000000 0.995125 Li\n0.000000 0.000000 0.495125 Li\n0.666666 0.333333 0.393032 Li\n0.830307 0.660617 0.715004 Ni\n0.339383 0.169692 0.715004 Ni\n0.830307 0.169692 0.715004 Ni\n0.169692 0.339383 0.215004 Ni\n0.169692 0.830308 0.215004 Ni\n0.660616 0.830308 0.215004 Ni\n0.333333 0.666667 0.493425 Sn\n0.666666 0.333333 0.993425 Sn\n0.312689 0.156344 0.102418 O\n0.843655 0.687311 0.102418 O\n0.666666 0.333333 0.611160 O\n0.515582 0.031165 0.833308 O\n0.515582 0.484417 0.833308 O\n0.687310 0.843656 0.602418 O\n0.484417 0.515583 0.333308 O\n0.031165 0.515583 0.333308 O\n0.156344 0.312689 0.602418 O\n0.000000 0.000000 0.806256 O\n0.000000 0.000000 0.306256 O\n0.333333 0.666667 0.111160 O\n0.968834 0.484417 0.833308 O\n0.156344 0.843656 0.602418 O\n0.484417 0.968835 0.333308 O\n0.843655 0.156344 0.102418 O\n",
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{
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"structure_string": "Yb4 Ga18 Co6\n1.0\n7.276332 -0.004038 0.000000\n-3.593404 6.327121 0.000000\n-0.000000 -0.000000 9.530784\nYb Ga Co\n4 18 6\ndirect\n0.331037 0.001100 0.250000 Yb\n0.998900 0.668962 0.750000 Yb\n0.668963 0.998900 0.750000 Yb\n0.001100 0.331037 0.250000 Yb\n0.665187 0.445708 0.250000 Ga\n0.554292 0.334813 0.750000 Ga\n0.334813 0.554291 0.750000 Ga\n0.445709 0.665187 0.250000 Ga\n0.881745 0.881744 0.250000 Ga\n0.118255 0.118255 0.750000 Ga\n0.334923 0.334923 0.438960 Ga\n0.665077 0.665077 0.561040 Ga\n0.334923 0.334923 0.061040 Ga\n0.002157 0.334130 0.568624 Ga\n0.665870 0.997842 0.431376 Ga\n0.002157 0.334130 0.931375 Ga\n0.665870 0.997842 0.068624 Ga\n0.997843 0.665869 0.431376 Ga\n0.334130 0.002157 0.568624 Ga\n0.997843 0.665869 0.068624 Ga\n0.334130 0.002157 0.931375 Ga\n0.665077 0.665077 0.938959 Ga\n0.671713 0.328287 -0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.328287 0.671713 -0.000000 Co\n0.328287 0.671713 0.500000 Co\n0.671713 0.328287 0.500000 Co\n",
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{
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"created_at": "2022-09-04T14:38:54.439370Z",
"updated_at": "2022-09-04T14:38:54.439397Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n12.246132 0.000000 0.000000\n-0.000000 4.773756 2.046350\n-0.000000 -0.009299 6.646352\nHo Mo O F\n4 4 16 4\ndirect\n0.050722 0.361278 0.800264 Ho\n0.449278 0.361278 0.300264 Ho\n0.949278 0.638723 0.199736 Ho\n0.550722 0.638723 0.699736 Ho\n0.855782 0.923976 0.628468 Mo\n0.644218 0.923976 0.128468 Mo\n0.355782 0.076025 0.871531 Mo\n0.144218 0.076025 0.371531 Mo\n0.654900 0.241003 0.905009 O\n0.154900 0.758997 0.594990 O\n0.434630 0.307805 0.962408 O\n0.934629 0.692196 0.537591 O\n0.430624 0.003151 0.663180 O\n0.565370 0.692196 0.037591 O\n0.845099 0.241003 0.405010 O\n0.778395 0.810180 0.206095 O\n0.930624 0.996850 0.836819 O\n0.345100 0.758997 0.094990 O\n0.065370 0.307805 0.462409 O\n0.221605 0.189821 0.793904 O\n0.721605 0.810180 0.706095 O\n0.278395 0.189821 0.293904 O\n0.069376 0.003151 0.163180 O\n0.569376 0.996850 0.336820 O\n0.900193 0.452269 0.964430 F\n0.400193 0.547731 0.535569 F\n0.599807 0.452269 0.464430 F\n0.099807 0.547731 0.035569 F\n",
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{
"id": "jvasp-122491",
"created_at": "2022-09-04T14:38:54.367225Z",
"updated_at": "2022-09-04T14:38:54.367258Z",
"structure_string": "Ba4 Na4 V4 S16\n1.0\n9.428956 0.000000 0.000000\n-0.000000 6.137399 2.170412\n-0.000000 0.050970 12.188568\nBa Na V S\n4 4 4 16\ndirect\n0.882115 0.377103 0.344543 Ba\n0.617886 0.377103 0.844544 Ba\n0.117885 0.622897 0.655457 Ba\n0.382115 0.622897 0.155456 Ba\n0.121442 0.226387 0.022073 Na\n0.378558 0.226387 0.522073 Na\n0.878559 0.773613 0.977927 Na\n0.621442 0.773613 0.477927 Na\n0.117432 0.879094 0.316283 V\n0.382568 0.879094 0.816283 V\n0.882568 0.120906 0.683717 V\n0.617433 0.120906 0.183717 V\n0.330634 0.218231 0.766510 S\n0.169366 0.218231 0.266510 S\n0.064413 0.790970 0.164055 S\n0.435587 0.790970 0.664055 S\n0.935587 0.209030 0.835945 S\n0.564413 0.209030 0.335945 S\n0.432133 0.179709 0.075280 S\n0.705717 0.319408 0.591622 S\n0.567868 0.820291 0.924720 S\n0.932133 0.820291 0.424720 S\n0.294284 0.680592 0.408378 S\n0.205716 0.680592 0.908378 S\n0.830634 0.781769 0.733490 S\n0.794284 0.319408 0.091622 S\n0.067868 0.179709 0.575280 S\n0.669366 0.781769 0.233490 S\n",
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{
"id": "jvasp-122106",
"created_at": "2022-09-04T14:38:55.413860Z",
"updated_at": "2022-09-04T14:38:55.413887Z",
"structure_string": "Pr4 Al18 Ir6\n1.0\n7.614784 -0.006181 0.000000\n-3.740032 6.633034 0.000000\n-0.000000 -0.000000 9.682644\nPr Al Ir\n4 18 6\ndirect\n0.995519 0.670435 0.250000 Pr\n0.004480 0.329564 0.750000 Pr\n0.670435 0.995519 0.250000 Pr\n0.329564 0.004480 0.750000 Pr\n0.454758 0.661122 0.750000 Al\n0.545242 0.338878 0.250000 Al\n0.661122 0.454758 0.750000 Al\n0.338878 0.545242 0.250000 Al\n0.334668 0.334668 0.951005 Al\n0.665332 0.665332 0.048995 Al\n0.665332 0.665332 0.451005 Al\n0.334668 0.334668 0.548994 Al\n0.335113 0.003030 0.071835 Al\n0.664886 0.996970 0.571835 Al\n0.003030 0.335113 0.428165 Al\n0.335113 0.003030 0.428165 Al\n0.996970 0.664886 0.571835 Al\n0.996970 0.664886 0.928165 Al\n0.003030 0.335113 0.071835 Al\n0.868523 0.868523 0.750000 Al\n0.131477 0.131477 0.250000 Al\n0.664886 0.996970 0.928165 Al\n0.000000 0.000000 0.000000 Ir\n0.670605 0.329395 -0.000000 Ir\n0.329395 0.670605 -0.000000 Ir\n0.329395 0.670605 0.500000 Ir\n0.670605 0.329395 0.500000 Ir\n0.000000 0.000000 0.500000 Ir\n",
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{
"id": "jvasp-117088",
"created_at": "2022-09-04T14:38:46.531452Z",
"updated_at": "2022-09-04T14:38:46.531474Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.045864 0.000039 0.000117\n-0.000181 6.761349 -3.412003\n-0.000034 0.043316 8.490025\nLi Mn P O\n4 4 4 16\ndirect\n0.766607 0.259315 0.518604 Li\n0.266597 0.259369 0.518609 Li\n0.266597 0.740636 0.481398 Li\n0.766607 0.740683 0.481393 Li\n0.016605 0.315102 0.199959 Mn\n0.016581 0.684899 0.800043 Mn\n0.516610 0.115143 0.799979 Mn\n0.516591 0.884858 0.200023 Mn\n0.016649 0.917691 0.253545 P\n0.516651 0.335820 0.253502 P\n0.516641 0.664180 0.746500 P\n0.016657 0.082310 0.746456 P\n0.016604 0.150807 0.346868 O\n0.516600 0.196035 0.346844 O\n0.228781 0.847192 0.312675 O\n0.728802 0.465428 0.312633 O\n0.728780 0.534565 0.687360 O\n0.228801 0.152806 0.687330 O\n0.804464 0.847140 0.312570 O\n0.516774 0.211137 0.054962 O\n0.304447 0.534624 0.687465 O\n0.804484 0.152861 0.687425 O\n0.016796 0.843880 0.055006 O\n0.516789 0.788866 0.945041 O\n0.016600 0.849194 0.653134 O\n0.016784 0.156124 0.944995 O\n0.304469 0.465384 0.312547 O\n0.516600 0.803966 0.653157 O\n",
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{
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"structure_string": "Li4 Fe4 B4 O16\n1.0\n4.301908 -0.000000 0.000000\n0.000000 5.715000 0.000000\n-0.000000 -0.000000 9.847243\nLi Fe B O\n4 4 4 16\ndirect\n0.478670 0.250000 0.725024 Li\n0.978670 0.750000 0.774975 Li\n0.021331 0.250000 0.225024 Li\n0.521331 0.750000 0.274976 Li\n-0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.586341 0.250000 0.415131 B\n0.086341 0.750000 0.084869 B\n0.913660 0.250000 0.915131 B\n0.413659 0.750000 0.584868 B\n0.720814 0.462095 0.357222 O\n0.720814 0.037905 0.357222 O\n0.220814 0.962095 0.142778 O\n0.220814 0.537905 0.142778 O\n0.746640 0.750000 0.079344 O\n0.752414 0.250000 0.059469 O\n0.247587 0.750000 0.940531 O\n0.753361 0.750000 0.579344 O\n0.779187 0.462095 0.857222 O\n0.779187 0.037905 0.857222 O\n0.279187 0.537905 0.642777 O\n0.279187 0.962095 0.642777 O\n0.246640 0.250000 0.420656 O\n0.747587 0.250000 0.559468 O\n0.253360 0.250000 0.920656 O\n0.252414 0.750000 0.440531 O\n",
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"structure_string": "Li4 Fe2 Cu2 P4 O16\n1.0\n6.032463 -0.000000 0.000000\n0.000000 4.715338 0.093047\n-0.000000 -0.026260 10.107099\nLi Fe Cu P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.750000 0.478412 0.781860 Fe\n0.250000 0.521589 0.218141 Fe\n0.250000 0.950129 0.716737 Cu\n0.750000 0.049871 0.283263 Cu\n0.750000 0.576628 0.094460 P\n0.250000 0.084584 0.405783 P\n0.750000 0.915416 0.594217 P\n0.250000 0.423372 0.905540 P\n0.959761 0.703095 0.163172 O\n0.540238 0.703095 0.163172 O\n0.450756 0.229872 0.332573 O\n0.049244 0.229872 0.332573 O\n0.250000 0.759363 0.400176 O\n0.750000 0.800555 0.451530 O\n0.250000 0.199446 0.548471 O\n0.250000 0.749042 0.906384 O\n0.950755 0.770129 0.667427 O\n0.549244 0.770129 0.667427 O\n0.459761 0.296905 0.836829 O\n0.040239 0.296905 0.836829 O\n0.750000 0.250959 0.093617 O\n0.750000 0.711797 0.951776 O\n0.750000 0.240638 0.599825 O\n0.250000 0.288204 0.048224 O\n",
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"structure_string": "Li4 Co4 Si4 O16\n1.0\n5.277124 0.000000 0.000000\n-0.000000 7.809347 2.140980\n-0.000000 0.124328 8.251017\nLi Co Si O\n4 4 4 16\ndirect\n0.841030 0.030438 0.076978 Li\n0.332485 0.496263 0.282960 Li\n0.158969 0.030439 0.576978 Li\n0.667514 0.496263 0.782960 Li\n0.332578 0.134137 0.200962 Co\n0.832795 0.626081 0.393292 Co\n0.667421 0.134137 0.700962 Co\n0.167204 0.626081 0.893292 Co\n0.169495 0.261870 0.821969 Si\n0.337138 0.752028 0.513965 Si\n0.830504 0.261870 0.321969 Si\n0.662862 0.752028 0.013964 Si\n0.312736 0.434249 0.843595 O\n0.214447 0.786372 0.685332 O\n0.871385 0.302028 0.764041 O\n0.320802 0.188331 0.681783 O\n0.624968 0.673394 0.556323 O\n0.316363 0.947419 0.387521 O\n0.177204 0.614814 0.438443 O\n0.375031 0.673394 0.056323 O\n0.687264 0.434249 0.343594 O\n0.785552 0.786372 0.185332 O\n0.128614 0.302028 0.264041 O\n0.679197 0.188331 0.181782 O\n0.822795 0.614814 0.938443 O\n0.175263 0.113783 0.006637 O\n0.824736 0.113783 0.506637 O\n0.683637 0.947419 0.887521 O\n",
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"structure_string": "Cr8 Fe3 Cu1 S16\n1.0\n6.886443 -0.000000 0.000000\n0.000000 9.725987 0.000000\n0.000000 -0.000000 6.886443\nCr Fe Cu S\n8 3 1 16\ndirect\n0.250000 0.748468 0.250074 Cr\n0.750000 0.251463 0.749505 Cr\n0.750000 0.251463 0.250494 Cr\n0.250000 0.748468 0.749926 Cr\n0.500074 0.501532 -0.000000 Cr\n0.999505 -0.001463 0.500000 Cr\n-0.000074 0.501532 -0.000000 Cr\n0.500494 -0.001463 0.500000 Cr\n0.250000 0.374165 0.500000 Fe\n0.750000 0.875835 -0.000000 Fe\n0.750000 0.625000 0.500000 Fe\n0.250000 0.125000 -0.000000 Cu\n0.492779 0.750659 0.500000 S\n0.983326 0.260045 -0.000000 S\n0.250000 0.989955 0.266674 S\n0.750000 0.499342 0.757221 S\n0.250000 0.989955 0.733326 S\n0.750000 0.499342 0.242779 S\n0.994115 0.245429 0.500000 S\n0.750000 0.004571 0.255884 S\n0.505884 0.245429 0.500000 S\n0.007493 0.748331 -0.000000 S\n0.750000 0.004571 0.744115 S\n0.250000 0.501670 0.242507 S\n0.516673 0.260045 -0.000000 S\n0.250000 0.501670 0.757493 S\n0.492506 0.748331 -0.000000 S\n0.007221 0.750659 0.500000 S\n",
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"spacegroup": 115
},
{
"id": "jvasp-111646",
"created_at": "2022-09-04T14:38:54.506812Z",
"updated_at": "2022-09-04T14:38:54.506849Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.313166 -0.017011 -2.149509\n-2.250709 5.757471 -1.579444\n-0.010079 -0.009837 7.501614\nLi Mn Co O\n8 2 4 14\ndirect\n0.072421 0.563647 0.851033 Li\n0.634586 0.154630 0.715449 Li\n0.231512 0.706536 0.582999 Li\n0.787804 0.292495 0.436760 Li\n0.360515 0.856978 0.288024 Li\n0.913498 0.429214 0.130985 Li\n0.498018 0.998355 0.994461 Li\n0.565552 0.562367 0.851202 Li\n0.995577 0.995313 0.995505 Mn\n0.850514 0.853957 0.283077 Mn\n0.285722 0.286954 0.429963 Co\n0.430683 0.430540 0.142251 Co\n0.146302 0.146436 0.716384 Co\n0.715105 0.712533 0.573469 Co\n0.057007 0.278451 0.934165 O\n0.967694 0.737876 0.083102 O\n0.511564 0.284992 0.930714 O\n0.089919 0.865526 0.784715 O\n0.659424 0.433294 0.627105 O\n0.229894 0.010762 0.499482 O\n0.805756 0.583164 0.353529 O\n0.372475 0.154160 0.208619 O\n0.179235 0.406076 0.633590 O\n0.770083 0.989510 0.502794 O\n0.345006 0.559118 0.363112 O\n0.904421 0.128825 0.211577 O\n0.484772 0.714865 0.089056 O\n0.634944 0.863417 0.786872 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.5342573907608426,
"density_atomic": 0.12230545430809077,
"volume": 228.9350066879866,
"volume_molar": 4.923852982737845,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 2.555512395812808,
"spacegroup": 1
},
{
"id": "jvasp-116882",
"created_at": "2022-09-04T14:38:46.692565Z",
"updated_at": "2022-09-04T14:38:46.692596Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.1081056526705124,
"density_atomic": 0.08305295331105557,
"volume": 337.1343086998062,
"volume_molar": 7.2509652214840195,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4381478571428574,
"spacegroup": 7
}
]
}