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{
"id": "jvasp-45762",
"created_at": "2022-09-04T14:38:03.817760Z",
"updated_at": "2022-09-04T14:38:03.817787Z",
"structure_string": "Li4 V4 C4 O16\n1.0\n0.000000 3.100940 -0.011199\n9.305762 0.000000 0.000000\n0.000000 -0.209092 -9.197586\nLi V C O\n4 4 4 16\ndirect\n0.737760 0.186283 0.402436 Li\n0.737760 0.313717 0.902436 Li\n0.262240 0.686283 0.097565 Li\n0.262241 0.813717 0.597565 Li\n0.775437 0.562293 0.386893 V\n0.775438 0.937706 0.886893 V\n0.224563 0.062293 0.113107 V\n0.224563 0.437707 0.613108 V\n0.250900 0.129967 0.664785 C\n0.250900 0.370033 0.164785 C\n0.749101 0.629967 0.835216 C\n0.749101 0.870033 0.335215 C\n0.263953 0.006833 0.740722 O\n0.271989 0.616867 0.503645 O\n0.247266 0.126383 0.528955 O\n0.239679 0.249882 0.238411 O\n0.263953 0.493167 0.240722 O\n0.247265 0.373617 0.028955 O\n0.752735 0.626383 0.971046 O\n0.760321 0.749882 0.261589 O\n0.760322 0.750118 0.761590 O\n0.752735 0.873616 0.471046 O\n0.728012 0.383133 0.496356 O\n0.736048 0.993167 0.259279 O\n0.239679 0.250118 0.738411 O\n0.728012 0.116867 -0.003644 O\n0.736048 0.506833 0.759279 O\n0.271989 0.883133 0.003644 O\n",
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{
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"structure_string": "Li4 V6 Fe2 O16\n1.0\n5.703666 -0.000023 -0.000495\n-2.851854 4.939555 0.000991\n0.000799 -0.001383 9.422460\nLi V Fe O\n4 6 2 16\ndirect\n0.333335 0.666684 0.889786 Li\n0.000157 0.000067 0.994750 Li\n0.999845 0.999912 0.494751 Li\n0.666667 0.333350 0.389786 Li\n0.824296 0.648685 0.712074 V\n0.351229 0.175631 0.712037 V\n0.824295 0.175638 0.712071 V\n0.175707 0.351345 0.212070 V\n0.175707 0.824390 0.212074 V\n0.648773 0.824403 0.212037 V\n0.333313 0.666667 0.487342 Fe\n0.666690 0.333354 0.987342 Fe\n0.337706 0.168862 0.104782 O\n0.831233 0.662403 0.104759 O\n0.666637 0.333335 0.588850 O\n0.520185 0.040468 0.844889 O\n0.520186 0.479745 0.844892 O\n0.662296 0.831157 0.604782 O\n0.479817 0.520285 0.344889 O\n0.040459 0.520244 0.344886 O\n0.168766 0.337611 0.604752 O\n0.999943 -0.000013 0.808054 O\n0.000059 0.000045 0.308054 O\n0.333365 0.666699 0.088850 O\n0.959543 0.479786 0.844886 O\n0.168770 0.831172 0.604759 O\n0.479817 0.959561 0.344892 O\n0.831236 0.168846 0.104752 O\n",
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"density_atomic": 0.10547579704583575,
"volume": 265.4637441405849,
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"formula_full": "Li4 V6 Fe2 O16",
"formula_reduced": "Li2V3FeO8",
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{
"id": "jvasp-54741",
"created_at": "2022-09-04T14:37:35.638220Z",
"updated_at": "2022-09-04T14:37:35.638245Z",
"structure_string": "Sr2 H8 O12\n1.0\n3.640143 4.727629 0.400017\n-3.640143 4.727629 -0.400017\n0.215543 0.000000 6.083840\nSr H O\n2 8 12\ndirect\n0.816545 0.814592 0.768609 Sr\n0.185408 0.183455 0.268609 Sr\n-0.086264 0.614503 0.240293 H\n0.704167 0.012666 0.292648 H\n-0.012666 0.295833 0.792648 H\n0.385496 0.086263 0.740294 H\n0.669096 0.392573 0.105607 H\n0.607427 0.330904 0.605607 H\n0.338863 0.729822 0.432534 H\n0.270178 0.661137 0.932534 H\n0.432540 0.167142 0.594129 O\n0.051633 0.438162 0.949512 O\n0.377738 0.944220 0.907188 O\n0.746970 0.400321 0.596075 O\n0.599680 0.253030 0.096075 O\n0.235850 0.729912 0.313385 O\n0.270088 0.764150 0.813385 O\n0.928343 0.201926 0.653568 O\n0.798074 0.071657 0.153568 O\n0.832859 0.567459 0.094129 O\n0.055780 0.622262 0.407188 O\n0.561839 0.948367 0.449512 O\n",
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"elements": [
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{
"id": "jvasp-13813",
"created_at": "2022-09-04T14:37:42.924582Z",
"updated_at": "2022-09-04T14:37:42.924593Z",
"structure_string": "Li8 H2 N2\n1.0\n4.809232 0.002795 -0.007336\n-0.027595 4.821850 -0.013391\n-2.383149 -2.398608 4.916502\nLi H N\n8 2 2\ndirect\n0.827783 0.472590 0.067463 Li\n0.474952 0.239303 0.566399 Li\n0.908557 0.172916 0.433615 Li\n0.760315 0.905151 0.932548 Li\n0.239683 0.094849 0.067451 Li\n0.091441 0.827084 0.566384 Li\n0.525046 0.760698 0.433600 Li\n0.172214 0.527410 0.932536 Li\n0.373372 0.623385 0.746745 H\n0.626626 0.376615 0.253254 H\n0.875260 0.125262 0.750515 N\n0.124738 0.874738 0.249484 N\n",
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{
"id": "jvasp-62955",
"created_at": "2022-09-04T14:36:11.487915Z",
"updated_at": "2022-09-04T14:36:11.487937Z",
"structure_string": "Dy4 Fe4 B16\n1.0\n3.396135 0.000000 0.000000\n0.000000 5.885452 -0.000000\n0.000000 0.000000 11.384185\nDy Fe B\n4 4 16\ndirect\n0.000000 0.126385 0.849637 Dy\n0.000000 0.873615 0.150362 Dy\n0.000000 0.373615 0.349637 Dy\n0.000000 0.626385 0.650362 Dy\n0.000000 0.132978 0.588414 Fe\n0.000000 0.867021 0.411585 Fe\n0.000000 0.367022 0.088415 Fe\n0.000000 0.632978 0.911585 Fe\n0.499999 0.524571 0.190193 B\n0.499999 0.475428 0.809806 B\n0.499999 0.888799 0.545883 B\n0.499999 0.111201 0.454116 B\n0.499999 0.611201 0.045884 B\n0.499999 0.388799 0.954116 B\n0.499999 0.860718 0.968247 B\n0.499999 0.782004 0.816374 B\n0.499999 0.639281 0.468247 B\n0.499999 0.360718 0.531752 B\n0.499999 0.024571 0.309807 B\n0.499999 0.217995 0.183626 B\n0.499999 0.717995 0.316374 B\n0.499999 0.282004 0.683626 B\n0.499999 0.139281 0.031752 B\n0.499999 0.975428 0.690193 B\n",
"nsites": 24,
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"elements": [
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],
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},
{
"id": "jvasp-51779",
"created_at": "2022-09-04T14:37:06.001773Z",
"updated_at": "2022-09-04T14:37:06.001796Z",
"structure_string": "Ni2 H4 S2 O10\n1.0\n3.005952 3.835710 -1.559183\n-3.005952 3.835710 1.559183\n0.038447 0.000000 7.381810\nNi H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.429708 0.156732 0.797249 H\n0.156732 0.429707 0.702751 H\n0.570292 0.843268 0.202751 H\n0.843268 0.570292 0.297249 H\n0.841141 0.841140 0.750000 S\n0.158859 0.158859 0.250000 S\n0.384070 0.161345 0.158869 O\n0.161345 0.384069 0.341131 O\n0.615931 0.838655 0.841131 O\n0.838655 0.615930 0.658869 O\n0.120737 0.779079 0.908538 O\n0.879263 0.220920 0.091463 O\n0.779080 0.120737 0.591463 O\n0.368765 0.368765 0.750000 O\n0.220921 0.879263 0.408538 O\n0.631235 0.631235 0.250000 O\n",
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{
"id": "jvasp-46189",
"created_at": "2022-09-04T14:38:07.678189Z",
"updated_at": "2022-09-04T14:38:07.678207Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.599127 3.469928 0.000000\n-3.599127 3.469928 0.000000\n0.000000 0.000000 6.074255\nLi Fe B O\n4 2 2 8\ndirect\n0.307192 0.692809 0.500000 Li\n0.175006 0.175006 0.749999 Li\n0.824995 0.824995 0.250000 Li\n0.692809 0.307192 0.000000 Li\n0.317616 0.682385 0.000000 Fe\n0.682385 0.317616 0.500000 Fe\n0.179863 0.179863 0.250000 B\n0.820137 0.820137 0.749999 B\n0.217690 0.883747 0.244277 O\n0.116254 0.782311 0.755722 O\n0.294785 0.304301 0.046934 O\n0.695700 0.705216 0.953066 O\n0.705216 0.695700 0.546933 O\n0.304301 0.294785 0.453066 O\n0.883747 0.217690 0.255723 O\n0.782311 0.116254 0.744277 O\n",
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{
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"created_at": "2022-09-04T14:38:53.985505Z",
"updated_at": "2022-09-04T14:38:53.985527Z",
"structure_string": "Mg1 Fe4 Co1 O8\n1.0\n4.987490 0.082878 3.038089\n1.747132 4.672200 3.038089\n0.117380 0.082878 5.838773\nMg Fe Co O\n1 4 1 8\ndirect\n0.001380 0.001380 0.001380 Mg\n0.626836 0.626837 0.626836 Fe\n0.502920 -0.002217 -0.002218 Fe\n-0.002218 -0.002217 0.502920 Fe\n-0.002218 0.502920 -0.002217 Fe\n0.370644 0.370645 0.370645 Co\n0.230569 0.749906 0.749905 O\n0.749905 0.749906 0.230570 O\n0.749905 0.230570 0.749905 O\n0.752538 0.752539 0.752538 O\n0.774101 0.251399 0.251399 O\n0.251398 0.251399 0.774101 O\n0.251398 0.774102 0.251399 O\n0.242838 0.242838 0.242838 O\n",
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{
"id": "jvasp-44742",
"created_at": "2022-09-04T14:36:38.199511Z",
"updated_at": "2022-09-04T14:36:38.199533Z",
"structure_string": "Li5 Ni5 Sn2 O12\n1.0\n5.197311 0.201975 -0.137312\n2.450416 4.587842 0.137312\n-0.698943 1.115978 9.816945\nLi Ni Sn O\n5 5 2 12\ndirect\n0.186671 0.680225 0.503359 Li\n0.322117 0.817290 0.992044 Li\n0.680224 0.186671 0.996640 Li\n0.817290 0.322117 0.507955 Li\n0.906921 0.906922 0.750000 Li\n0.087812 0.087812 0.250000 Ni\n0.997717 0.506504 0.995484 Ni\n0.506504 0.997717 0.504516 Ni\n0.419112 0.419112 0.250000 Ni\n0.579652 0.579652 0.750000 Ni\n0.753644 0.753644 0.250000 Sn\n0.246824 0.246824 0.750000 Sn\n0.786756 0.042838 0.372937 O\n0.955385 0.226629 0.875732 O\n0.226628 0.955385 0.624268 O\n0.138288 0.370620 0.368000 O\n0.370619 0.138288 0.132000 O\n0.291570 0.529472 0.872429 O\n0.529472 0.291570 0.627571 O\n0.461832 0.721828 0.371191 O\n0.721828 0.461832 0.128809 O\n0.615861 0.854443 0.869670 O\n0.854442 0.615861 0.630330 O\n0.042838 0.786756 0.127062 O\n",
"nsites": 24,
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],
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{
"id": "jvasp-47675",
"created_at": "2022-09-04T14:37:19.119173Z",
"updated_at": "2022-09-04T14:37:19.119186Z",
"structure_string": "Li2 Cr2 Co2 O8\n1.0\n-2.866211 1.625003 4.672870\n-2.866211 4.947292 -0.025555\n-2.866211 -1.625003 -4.672870\nLi Cr Co O\n2 2 2 8\ndirect\n0.750000 0.126915 0.623085 Li\n0.249999 0.873085 0.376915 Li\n0.500000 -0.000000 0.000000 Cr\n-0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.524364 0.738281 0.786084 O\n0.975635 0.738280 0.237353 O\n0.971641 0.288551 0.239807 O\n0.528358 0.731834 0.239807 O\n0.471641 0.268166 0.760193 O\n0.028358 0.711449 0.760193 O\n0.024364 0.261720 0.762647 O\n0.475635 0.261719 0.213916 O\n",
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{
"id": "jvasp-103821",
"created_at": "2022-09-04T14:36:51.418357Z",
"updated_at": "2022-09-04T14:36:51.418380Z",
"structure_string": "H10 C17 S1 O1\n1.0\n3.704985 0.021525 0.017536\n0.343973 5.542957 0.007941\n-0.016034 -0.005683 13.395924\nH C S O\n10 17 1 1\ndirect\n0.262609 0.090190 0.206560 H\n0.384880 0.000683 0.370842 H\n0.138474 0.198021 0.035436 H\n0.686660 0.896778 0.806849 H\n0.828833 0.791110 0.304131 H\n0.264262 0.090690 0.729567 H\n0.688233 0.897116 0.129715 H\n0.384681 0.000640 0.565101 H\n0.140692 0.198698 0.900882 H\n0.826888 0.790712 0.632226 H\n0.138707 0.269308 0.190823 C\n0.773443 0.655646 0.968314 C\n0.272004 0.151285 0.415356 C\n0.139590 0.269610 0.745401 C\n0.065463 0.332838 0.091884 C\n0.271871 0.151261 0.520690 C\n0.066568 0.333203 0.844437 C\n0.112267 0.361329 0.373929 C\n0.050392 0.428582 0.270139 C\n0.893842 0.559546 0.068139 C\n0.112041 0.361297 0.562254 C\n0.893994 0.559652 0.868324 C\n0.890314 0.658431 0.690954 C\n0.813524 0.720207 0.147765 C\n0.812694 0.720063 0.788703 C\n0.891324 0.658612 0.245405 C\n0.050210 0.428602 0.666108 C\n0.963051 0.558394 0.468153 S\n0.555977 0.837668 0.968466 O\n",
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{
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"created_at": "2022-09-04T14:36:03.427021Z",
"updated_at": "2022-09-04T14:36:03.427044Z",
"structure_string": "Li14 Fe2 O8 F4\n1.0\n-5.347230 0.065616 0.654077\n2.527265 5.042868 -1.653782\n1.023399 0.180008 -9.962955\nLi Fe O F\n14 2 8 4\ndirect\n0.076436 0.022072 0.783651 Li\n0.028185 0.121490 0.250362 Li\n0.448515 0.557199 0.721379 Li\n0.486119 -0.016700 0.402212 Li\n0.002020 0.521473 0.118126 Li\n0.966549 0.196742 0.468055 Li\n0.501220 0.779820 0.933511 Li\n0.524250 0.856494 0.176114 Li\n0.527691 0.347837 0.029105 Li\n0.016479 0.724325 0.574158 Li\n0.982065 0.458104 0.880608 Li\n0.586819 0.157727 0.643807 Li\n0.505442 0.390779 0.244844 Li\n0.007540 0.639770 0.346930 Li\n0.068532 -0.024852 0.031871 Fe\n0.488500 0.540260 0.444008 Fe\n0.785319 0.875689 0.383118 O\n0.213782 0.462527 0.287722 O\n0.281413 0.636837 0.527660 O\n0.223720 0.303748 0.887839 O\n0.173466 0.776241 0.956936 O\n0.668826 0.317522 0.444331 O\n0.305014 0.052300 0.198803 O\n0.723942 0.674867 0.101356 O\n0.799163 0.212581 0.063908 F\n0.188736 0.053491 0.618825 F\n0.747335 0.470702 0.710841 F\n0.672939 0.890974 0.769903 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5818870976418213,
"density_atomic": 0.1054510560298171,
"volume": 265.52602746892154,
"volume_molar": 5.710839688790972,
"formula_full": "Li14 Fe2 O8 F4",
"formula_reduced": "Li7Fe(O2F)2",
"formula_anonymous": "AB2C4D7",
"energy_above_hull": 1.399706433214286,
"spacegroup": 1
}
]
}