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{
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{
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"updated_at": "2022-09-04T14:35:42.741924Z",
"structure_string": "Tl4 Zn4 P4 O16\n1.0\n5.506686 0.000000 0.000000\n0.000000 8.804755 -0.108466\n0.000000 -0.016182 8.810385\nTl Zn P O\n4 4 4 16\ndirect\n0.994919 0.997621 0.813211 Tl\n0.001981 0.495134 0.680251 Tl\n0.501981 0.504866 0.319749 Tl\n0.494918 0.002379 0.186789 Tl\n0.006790 0.826088 0.403342 Zn\n0.506790 0.173912 0.596658 Zn\n0.974850 0.328534 0.074742 Zn\n0.474850 0.671465 0.925258 Zn\n0.005334 0.190731 0.400624 P\n0.505335 0.809268 0.599376 P\n0.976686 0.692730 0.069795 P\n0.476686 0.307270 0.930205 P\n0.494622 0.466120 0.007512 O\n0.994622 0.533880 -0.007513 O\n0.928312 0.676381 0.242104 O\n0.217242 0.780404 0.041783 O\n0.717242 0.219596 0.958217 O\n0.855219 0.200588 0.549767 O\n0.355219 0.799412 0.450233 O\n0.408899 0.686491 0.709201 O\n0.908900 0.313509 0.290799 O\n0.766108 0.782781 0.994018 O\n0.266108 0.217219 0.005982 O\n0.777174 0.775198 0.564657 O\n0.277174 0.224802 0.435343 O\n0.428312 0.323619 0.757896 O\n0.479868 0.967915 0.676766 O\n0.979868 0.032085 0.323234 O\n",
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
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{
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"structure_string": "Li2 Mo2 P4 O14\n1.0\n4.909189 -0.024322 0.000000\n-2.366438 6.705366 0.000000\n0.000000 0.000000 8.407415\nLi Mo P O\n2 2 4 14\ndirect\n0.817035 0.833272 0.142844 Li\n0.182964 0.166729 0.642844 Li\n0.213796 0.226858 0.998338 Mo\n0.786203 0.773142 0.498338 Mo\n0.590914 0.966407 0.821150 P\n0.409088 0.033595 0.321150 P\n0.197593 0.576461 0.711951 P\n0.802407 0.423540 0.211951 P\n0.241062 0.012129 0.164376 O\n0.391043 0.091085 0.816987 O\n0.374232 0.583192 0.560810 O\n0.131023 0.374922 0.795297 O\n0.868979 0.625079 0.295297 O\n0.625769 0.416809 0.060810 O\n0.790907 0.006624 0.966351 O\n0.072239 0.370497 0.180698 O\n0.927761 0.629505 0.680699 O\n0.605443 0.264451 0.341101 O\n0.209092 0.993376 0.466351 O\n0.758938 0.987871 0.664376 O\n0.394559 0.735549 0.841101 O\n0.608956 0.908915 0.316986 O\n",
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{
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"structure_string": "P4 W2 O14\n1.0\n0.000000 4.967786 -0.072501\n8.282924 0.000000 0.000000\n0.000000 -2.222779 -6.709849\nP W O\n4 2 14\ndirect\n0.227867 0.976471 0.103858 P\n0.608706 0.056515 0.492670 P\n0.391294 0.556515 0.507330 P\n0.772134 0.476472 0.896142 P\n0.783182 0.742668 0.272303 W\n0.216818 0.242669 0.727697 W\n0.584503 0.332212 0.911875 O\n0.585812 0.597746 0.728355 O\n0.426812 0.068567 0.633049 O\n0.284739 0.384362 0.509270 O\n0.157026 0.682757 0.465879 O\n0.842975 0.182757 0.534121 O\n0.414189 0.097746 0.271645 O\n0.573189 0.568567 0.366951 O\n0.131322 0.077959 0.918528 O\n0.415497 0.832212 0.088125 O\n0.868678 0.577959 0.081472 O\n0.977980 0.922703 0.172203 O\n0.715262 0.884361 0.490730 O\n0.022020 0.422703 0.827797 O\n",
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{
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"structure_string": "Li2 Sc2 P4 O14\n1.0\n4.932943 -0.045526 0.000000\n-2.424768 6.673342 0.000000\n0.000000 0.000000 8.373817\nLi Sc P O\n2 2 4 14\ndirect\n0.813368 0.334109 0.358166 Li\n0.186630 0.665891 0.858167 Li\n0.779280 0.265577 0.000628 Sc\n0.220719 0.734423 0.500628 Sc\n0.593497 0.469178 0.679260 P\n0.193074 0.074637 0.786210 P\n0.806925 0.925362 0.286210 P\n0.406501 0.530821 0.179260 P\n0.388037 0.236136 0.656509 O\n0.925528 0.125550 0.821443 O\n0.373508 0.082012 0.936077 O\n0.242262 0.514330 0.337249 O\n0.626490 0.917987 0.436077 O\n0.757737 0.485670 0.837249 O\n0.074471 0.874449 0.321443 O\n0.128351 0.872685 0.701712 O\n0.871647 0.127314 0.201712 O\n0.397650 0.594839 0.680935 O\n0.203916 0.491286 0.034813 O\n0.796083 0.508713 0.534813 O\n0.611962 0.763863 0.156509 O\n0.602349 0.405160 0.180935 O\n",
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{
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"structure_string": "Li4 Cr2 P4 O14\n1.0\n5.189651 0.272618 -0.000421\n2.956518 6.542254 -0.000159\n0.000733 -0.000057 8.322453\nLi Cr P O\n4 2 4 14\ndirect\n0.226462 0.059742 0.150862 Li\n0.494308 0.317707 0.371084 Li\n0.505691 0.682293 0.871084 Li\n0.773538 0.940257 0.650865 Li\n0.510404 0.288930 0.001577 Cr\n0.489595 0.711070 0.501577 Cr\n0.102915 0.074200 0.784423 P\n0.118258 0.486415 0.691476 P\n0.881741 0.513585 0.191478 P\n0.897086 0.925798 0.284424 P\n0.696042 0.996427 0.429166 O\n0.857335 0.746074 0.189965 O\n0.790889 0.647002 0.686422 O\n0.749893 0.484959 0.348798 O\n0.721891 0.507532 0.041417 O\n0.278101 0.492473 0.541410 O\n0.807038 0.105180 0.162214 O\n0.209108 0.352997 0.186422 O\n0.142668 0.253925 0.689962 O\n0.303959 0.003569 0.929164 O\n0.192965 0.894816 0.662215 O\n0.780195 0.148162 0.814544 O\n0.250111 0.515036 0.848794 O\n0.219805 0.851838 0.314543 O\n",
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{
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"structure_string": "Fe6 O8 F4\n1.0\n0.000000 5.433150 0.027037\n4.376379 0.000000 0.000000\n0.000000 -0.458356 -7.350193\nFe O F\n6 8 4\ndirect\n0.228411 0.484856 0.501385 Fe\n0.567119 0.542267 0.840508 Fe\n0.908096 0.493409 0.185014 Fe\n0.771588 0.984856 0.498614 Fe\n0.432880 0.042267 0.159491 Fe\n0.091903 0.993409 0.814985 Fe\n0.793653 0.796067 0.726429 O\n0.279229 0.708214 0.711460 O\n0.632459 0.708119 0.074220 O\n0.970919 0.709010 0.392973 O\n0.367541 0.208119 0.925779 O\n0.029080 0.209010 0.607026 O\n0.720770 0.208214 0.288539 O\n0.206346 0.296067 0.273570 O\n0.118902 0.778668 0.054073 F\n0.881097 0.278667 0.945926 F\n0.534706 0.279390 0.601628 F\n0.465294 0.779390 0.398371 F\n",
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"structure_string": "Mn4 I8 O24\n1.0\n4.896125 0.000000 0.000000\n0.000000 9.690136 -5.612968\n0.000000 -0.032106 11.178680\nMn I O\n4 8 24\ndirect\n0.310518 0.509661 0.755405 Mn\n0.810519 0.490339 0.244595 Mn\n0.810454 0.990334 0.244567 Mn\n0.310453 0.009666 0.755432 Mn\n0.245569 0.667879 0.099359 I\n0.245613 0.167879 0.099378 I\n0.255407 0.664367 0.568529 I\n0.255346 0.164354 0.568547 I\n0.745570 0.332121 0.900640 I\n0.755346 0.835646 0.431453 I\n0.755407 0.335633 0.431471 I\n0.745614 0.832121 0.900622 I\n0.093657 0.643904 0.935808 O\n0.033207 0.318139 0.224456 O\n0.049813 0.028995 0.107245 O\n0.071593 0.049430 0.617756 O\n0.049801 0.528979 0.107207 O\n0.081728 0.827594 0.697702 O\n0.033846 0.632390 0.419638 O\n0.549801 0.471021 0.892793 O\n0.581733 0.672394 0.302297 O\n0.533773 0.867648 0.580349 O\n0.093630 0.143903 0.935840 O\n0.533089 0.181887 0.775585 O\n0.533207 0.681861 0.775543 O\n0.571594 0.950570 0.382244 O\n0.071727 0.549396 0.617702 O\n0.533846 0.367610 0.580362 O\n0.081732 0.327606 0.697702 O\n0.549814 0.971005 0.892755 O\n0.593657 0.356096 0.064192 O\n0.571728 0.450604 0.382298 O\n0.033773 0.132352 0.419651 O\n0.593631 0.856097 0.064160 O\n0.581729 0.172406 0.302298 O\n0.033089 0.818113 0.224415 O\n",
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{
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"structure_string": "K2 Eu2 Si2 S8\n1.0\n6.140350 0.000000 -1.971849\n0.000000 6.613007 0.000000\n-0.016881 0.000000 8.535073\nK Eu Si S\n2 2 2 8\ndirect\n0.772428 0.693716 0.065826 K\n0.227572 0.193716 0.934173 K\n0.270637 0.210634 0.448853 Eu\n0.729363 0.710634 0.551147 Eu\n0.282915 0.677881 0.681715 Si\n0.717086 0.177881 0.318284 Si\n0.914347 0.129307 0.567649 S\n0.087257 0.677758 0.839353 S\n0.477559 0.942542 0.272043 S\n0.518731 0.443733 0.288529 S\n0.085653 0.629308 0.432350 S\n0.481270 0.943733 0.711470 S\n0.912743 0.177758 0.160646 S\n0.522441 0.442541 0.727957 S\n",
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"volume_molar": 14.898628429446473,
"formula_full": "K2 Eu2 Si2 S8",
"formula_reduced": "KEuSiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.6214895142857144,
"spacegroup": 4
},
{
"id": "jvasp-48169",
"created_at": "2022-09-04T14:35:52.713774Z",
"updated_at": "2022-09-04T14:35:52.713795Z",
"structure_string": "Li10 Mn2 O6 F2\n1.0\n4.648536 -0.012560 0.028702\n0.017971 6.592391 -0.009206\n0.073358 0.008885 6.560810\nLi Mn O F\n10 2 6 2\ndirect\n0.965431 0.307699 0.249279 Li\n0.985069 0.725394 0.675283 Li\n0.957787 0.006901 0.473796 Li\n0.467631 0.045402 0.470648 Li\n0.514926 0.225380 0.774727 Li\n0.479204 0.801559 0.748498 Li\n0.534557 0.807694 0.200721 Li\n0.542218 0.506902 0.976194 Li\n0.032374 0.545412 0.979355 Li\n0.020793 0.301565 0.701495 Li\n0.965819 0.012154 0.965540 Mn\n0.534185 0.512153 0.484460 Mn\n0.812877 0.292837 0.973091 O\n0.745099 0.255215 0.494042 O\n0.754919 0.755222 0.955953 O\n0.281668 0.523023 0.741371 O\n0.687117 0.792829 0.476906 O\n0.218330 0.023017 0.708633 O\n0.275944 0.529816 0.204509 F\n0.224066 0.029811 0.245489 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.5875580997389567,
"density_atomic": 0.09948081016368845,
"volume": 201.04379897079096,
"volume_molar": 6.053570281636231,
"formula_full": "Li10 Mn2 O6 F2",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
"energy_above_hull": 1.5649918023879308,
"spacegroup": 4
},
{
"id": "jvasp-48697",
"created_at": "2022-09-04T14:35:53.404642Z",
"updated_at": "2022-09-04T14:35:53.404662Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.000000 5.473527 0.011785\n4.538518 0.000000 0.000000\n0.000000 -0.430945 -7.566175\nMn O F\n6 8 4\ndirect\n0.568421 0.532065 0.842404 Mn\n0.231356 0.491284 0.497194 Mn\n0.906650 0.492597 0.181271 Mn\n0.768643 0.991284 0.502806 Mn\n0.431578 0.032065 0.157596 Mn\n0.093349 0.992597 0.818729 Mn\n0.788610 0.805322 0.732624 O\n0.281630 0.692870 0.722465 O\n0.622312 0.696326 0.073225 O\n0.953035 0.692591 0.399656 O\n0.377688 0.196325 0.926775 O\n0.046964 0.192591 0.600344 O\n0.718369 0.192870 0.277535 O\n0.211389 0.305322 0.267376 O\n0.453563 0.802117 0.402309 F\n0.885845 0.294831 0.937351 F\n0.546437 0.302117 0.597691 F\n0.114155 0.794831 0.062649 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.714920507037939,
"density_atomic": 0.09577850597951221,
"volume": 187.93360593712273,
"volume_molar": 6.287570158265138,
"formula_full": "Mn6 O8 F4",
"formula_reduced": "Mn3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.6771484765708813,
"spacegroup": 4
}
]
}