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{
"id": "jvasp-47371",
"created_at": "2022-09-04T14:38:10.357266Z",
"updated_at": "2022-09-04T14:38:10.357292Z",
"structure_string": "Li4 Fe1 Si2 O7\n1.0\n-0.000000 4.475618 -0.000000\n-4.771257 2.237808 0.065670\n-1.114561 0.000000 6.700507\nLi Fe Si O\n4 1 2 7\ndirect\n0.163738 0.702273 0.434672 Li\n0.720526 0.574584 0.146693 Li\n0.295110 0.425416 0.853307 Li\n0.866011 0.297728 0.565329 Li\n0.000990 -0.000000 0.000000 Fe\n0.566738 0.848396 0.709525 Si\n0.415134 0.151605 0.290475 Si\n0.338156 0.894309 0.227134 O\n0.864025 0.733119 0.889568 O\n0.493829 0.591356 0.653652 O\n0.085185 0.408644 0.346348 O\n0.597144 0.266881 0.110433 O\n0.232465 0.105692 0.772867 O\n0.687952 -0.000000 0.500000 O\n",
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{
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"updated_at": "2022-09-04T14:38:10.699731Z",
"structure_string": "Li4 Ni2 P2 O8 F2\n1.0\n5.296925 -0.020582 -0.011559\n-0.384887 5.283392 -0.020481\n-2.344778 -2.501020 6.455707\nLi Ni P O F\n4 2 2 8 2\ndirect\n0.095765 0.521635 0.078799 Li\n0.530875 0.222417 0.861603 Li\n0.481753 0.907808 0.459271 Li\n0.780531 0.472369 0.676306 Li\n0.005390 0.001350 0.022117 Ni\n0.001951 0.997924 0.515769 Ni\n0.653393 0.350014 0.268940 P\n0.352663 0.650573 0.768993 P\n0.359383 0.283682 0.106121 O\n0.719390 0.644054 0.431577 O\n0.655215 0.705630 0.912418 O\n0.844214 0.316168 0.144589 O\n0.687290 0.159418 0.393466 O\n0.298016 0.347984 0.625760 O\n0.323843 0.856295 0.656605 O\n0.146693 0.679258 0.881177 O\n0.861135 0.141977 0.768928 F\n0.130375 0.873081 0.268976 F\n",
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{
"id": "jvasp-44704",
"created_at": "2022-09-04T14:38:11.033144Z",
"updated_at": "2022-09-04T14:38:11.033163Z",
"structure_string": "Li5 Mn7 O12\n1.0\n5.102361 0.099011 -0.076688\n2.316332 4.547361 0.076688\n-0.587868 0.938628 9.742438\nLi Mn O\n5 7 12\ndirect\n0.157359 0.662322 0.507947 Li\n0.331700 0.842858 0.990496 Li\n0.662321 0.157360 0.992053 Li\n0.842857 0.331701 0.509504 Li\n0.920910 0.920911 0.750000 Li\n0.583888 0.583888 0.750000 Mn\n0.416599 0.416599 0.250000 Mn\n0.507558 -0.003803 0.503715 Mn\n0.745459 0.745459 0.250000 Mn\n-0.003804 0.507558 0.996285 Mn\n0.074267 0.074267 0.250000 Mn\n0.254174 0.254174 0.750000 Mn\n0.798237 0.004780 0.376882 O\n0.994184 0.213299 0.872825 O\n0.213298 0.994185 0.627175 O\n0.167670 0.341029 0.378690 O\n0.341028 0.167670 0.121310 O\n0.310887 0.523571 0.864832 O\n0.523570 0.310888 0.635169 O\n0.473603 0.691811 0.365963 O\n0.691811 0.473604 0.134037 O\n0.651754 0.835876 0.877802 O\n0.835875 0.651755 0.622198 O\n0.004779 0.798237 0.123119 O\n",
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{
"id": "jvasp-42934",
"created_at": "2022-09-04T14:38:11.034671Z",
"updated_at": "2022-09-04T14:38:11.034705Z",
"structure_string": "Cr4 O1 F11\n1.0\n-4.910038 0.000000 0.000000\n-2.455019 -4.626727 -0.066111\n0.000000 -2.570379 8.015277\nCr O F\n4 1 11\ndirect\n0.744930 0.517850 0.258999 Cr\n0.512779 0.982151 0.491002 Cr\n0.250961 0.496118 0.748731 Cr\n0.997078 0.003882 0.001269 Cr\n0.759992 0.750001 0.375000 O\n0.805226 0.747273 0.691964 F\n0.802499 0.752728 0.058037 F\n0.738347 0.257828 0.126668 F\n0.695622 0.249477 0.805215 F\n0.691887 0.249419 0.443654 F\n0.303165 0.749079 0.553091 F\n0.302244 0.750922 0.196909 F\n0.262698 0.750001 0.875000 F\n0.246175 0.242172 0.623332 F\n0.191304 0.250581 0.306346 F\n0.195097 0.250523 0.944786 F\n",
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{
"id": "jvasp-44361",
"created_at": "2022-09-04T14:38:11.999565Z",
"updated_at": "2022-09-04T14:38:11.999588Z",
"structure_string": "Li1 V4 Cu1 O12\n1.0\n6.623911 -0.061101 -0.084558\n-0.766136 6.579740 0.084558\n-1.456978 1.309268 5.515293\nLi V Cu O\n1 4 1 12\ndirect\n0.087181 0.087181 0.750000 Li\n0.196164 0.616481 0.749968 V\n0.388763 0.792291 0.263573 V\n0.616480 0.196165 0.750031 V\n0.792290 0.388764 0.236427 V\n0.918579 0.918580 0.250000 Cu\n0.813203 0.027352 0.888354 O\n0.627016 0.333418 0.443187 O\n0.629470 0.916891 0.280640 O\n0.643851 0.375556 0.940683 O\n0.333418 0.627017 0.056813 O\n0.205367 0.973211 0.177037 O\n0.375555 0.643852 0.559316 O\n0.916890 0.629471 0.219360 O\n0.069336 0.385865 0.752067 O\n0.027351 0.813204 0.611645 O\n0.385865 0.069337 0.747932 O\n0.973211 0.205368 0.322962 O\n",
"nsites": 18,
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"elements": [
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"density": 3.2439366414936006,
"density_atomic": 0.07541901190536167,
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"formula_full": "Li1 V4 Cu1 O12",
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"spacegroup": 5
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{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
"nsites": 14,
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],
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"density": 3.9686100781862024,
"density_atomic": 0.05637598694280692,
"volume": 248.33268132765306,
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"formula_full": "Cu4 Si2 Ni1 S7",
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{
"id": "jvasp-34676",
"created_at": "2022-09-04T14:38:12.610488Z",
"updated_at": "2022-09-04T14:38:12.610509Z",
"structure_string": "Si4 O8\n1.0\n5.171834 -0.172553 -1.496511\n-1.471588 4.961057 -1.496511\n0.070750 0.091558 6.843018\nSi O\n4 8\ndirect\n0.786716 0.792564 0.778589 Si\n0.560183 0.192539 0.620953 Si\n0.807461 0.439817 0.379048 Si\n0.207437 0.213284 0.221412 Si\n0.023323 0.417739 0.254376 O\n0.268484 0.104403 0.426609 O\n0.895596 0.731518 0.573392 O\n0.043308 0.956692 0.000000 O\n0.621241 0.502772 0.786291 O\n0.497228 0.378759 0.213709 O\n0.787007 0.212993 0.500000 O\n0.582262 -0.023322 0.745624 O\n",
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"formula_full": "Si4 O8",
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},
{
"id": "jvasp-36806",
"created_at": "2022-09-04T14:38:13.218951Z",
"updated_at": "2022-09-04T14:38:13.218965Z",
"structure_string": "Ag2 As2 O4\n1.0\n2.551539 3.145221 1.959806\n-0.030194 0.044610 -5.196979\n-5.608525 3.204289 2.159485\nAg As O\n2 2 4\ndirect\n0.366661 0.768135 0.168154 Ag\n0.598526 0.231863 0.831845 Ag\n0.263647 0.671868 0.667567 As\n0.591778 0.328131 0.332431 As\n0.201971 0.446749 0.821830 O\n0.755221 0.553250 0.178169 O\n0.824982 0.581022 0.598681 O\n0.243958 0.418976 0.401318 O\n",
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"formula_full": "Ag2 As2 O4",
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},
{
"id": "jvasp-11697",
"created_at": "2022-09-04T14:38:13.933534Z",
"updated_at": "2022-09-04T14:38:13.933555Z",
"structure_string": "Li1 Fe1 As2 O7\n1.0\n4.766116 -0.010489 -0.738180\n-1.011159 5.147750 -1.134507\n-0.015573 0.004048 5.367379\nLi Fe As O\n1 1 2 7\ndirect\n0.000001 0.252463 0.747542 Li\n-0.000001 0.874417 0.125583 Fe\n0.592029 0.320100 0.245009 As\n0.407971 0.754988 0.679901 As\n0.500001 0.452835 0.547164 O\n0.274225 0.162650 0.042810 O\n0.167554 0.640566 0.852468 O\n0.832449 0.147533 0.359434 O\n0.725776 0.957186 0.837350 O\n0.739967 0.558450 0.115070 O\n0.260034 0.884931 0.441548 O\n",
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"elements": [
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"density_atomic": 0.08358913524342709,
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{
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"created_at": "2022-09-04T14:38:14.283889Z",
"updated_at": "2022-09-04T14:38:14.283918Z",
"structure_string": "Zr8 N8 O4\n1.0\n5.562541 -0.037658 0.025577\n0.024312 3.159840 9.813306\n2.813884 -4.798473 0.025577\nZr N O\n8 8 4\ndirect\n0.414734 0.712971 0.145877 Zr\n0.323692 0.038507 0.381807 Zr\n0.168974 0.463014 0.666023 Zr\n0.046989 0.786988 0.868012 Zr\n0.906699 0.211494 0.137801 Zr\n0.563628 0.287477 0.859748 Zr\n0.677728 0.962524 0.648894 Zr\n0.817092 0.537031 0.372296 Zr\n0.881322 0.367864 0.944870 N\n0.833035 0.630386 0.746006 N\n0.587038 0.375714 0.545187 N\n0.672992 0.882138 0.250814 N\n0.080527 0.874287 0.537247 N\n0.623868 0.122445 0.042777 N\n0.134379 0.619615 0.036578 N\n0.329669 0.127556 0.753687 N\n0.379851 0.866138 0.931038 O\n0.185099 0.383863 0.254011 O\n0.440632 0.625001 0.434368 O\n0.932036 0.125001 0.442964 O\n",
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"elements": [
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},
{
"id": "jvasp-44619",
"created_at": "2022-09-04T14:38:14.982496Z",
"updated_at": "2022-09-04T14:38:14.982506Z",
"structure_string": "Li5 Cr2 Fe5 O12\n1.0\n5.022532 0.178713 -0.127437\n2.353194 4.440749 0.127437\n-0.665628 1.062783 9.567632\nLi Cr Fe O\n5 2 5 12\ndirect\n0.167464 0.676785 0.509155 Li\n0.324233 0.840288 0.991614 Li\n0.676785 0.167464 0.990845 Li\n0.840289 0.324234 0.508386 Li\n0.920142 0.920142 0.750000 Li\n0.249192 0.249192 0.750000 Cr\n0.749767 0.749767 0.250000 Cr\n0.418555 0.418555 0.250000 Fe\n0.511334 0.000792 0.509799 Fe\n0.580196 0.580196 0.750000 Fe\n0.079213 0.079213 0.250000 Fe\n0.000792 0.511334 0.990201 Fe\n0.804799 0.026237 0.371784 O\n0.951003 0.225451 0.866154 O\n0.225451 0.951003 0.633846 O\n0.112711 0.368446 0.367450 O\n0.368446 0.112711 0.132550 O\n0.301094 0.530619 0.870082 O\n0.530619 0.301094 0.629918 O\n0.452476 0.728905 0.368612 O\n0.728904 0.452477 0.131388 O\n0.612409 0.867875 0.866148 O\n0.867875 0.612409 0.633852 O\n0.026237 0.804799 0.128216 O\n",
"nsites": 24,
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],
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"formula_full": "Li5 Cr2 Fe5 O12",
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"formula_anonymous": "A2B5C5D12",
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{
"id": "jvasp-110311",
"created_at": "2022-09-04T14:38:15.443323Z",
"updated_at": "2022-09-04T14:38:15.443351Z",
"structure_string": "Li1 Cr1 Co2 O6\n1.0\n5.972534 -0.057197 -1.632549\n-0.653792 2.761341 -0.020430\n-0.062232 0.030464 5.902020\nLi Cr Co O\n1 1 2 6\ndirect\n0.333326 0.671872 0.833294 Li\n0.333324 0.748226 0.333332 Cr\n0.667244 0.307824 0.657159 Co\n0.999434 0.973888 0.009520 Co\n0.020753 0.481542 0.227808 O\n0.337723 0.206099 0.564072 O\n0.328947 0.201900 0.102612 O\n0.677676 0.812581 0.873562 O\n0.645903 0.794315 0.438864 O\n0.989003 0.468403 0.793111 O\n",
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"elements": [
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],
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"density": 4.676210170269226,
"density_atomic": 0.10322876551906458,
"volume": 96.87222306415329,
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"formula_full": "Li1 Cr1 Co2 O6",
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"formula_anonymous": "ABC2D6",
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}
]
}