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{
"id": "jvasp-111922",
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"structure_string": "Li4 Ti3 Fe3 O12\n1.0\n5.547596 0.059972 -1.054120\n-0.414056 5.826395 -1.442928\n0.215964 -0.110993 6.405046\nLi Ti Fe O\n4 3 3 12\ndirect\n0.500000 -0.000000 0.000000 Li\n0.203789 0.649800 0.642318 Li\n0.000000 0.000000 0.000000 Li\n0.796210 0.350200 0.357682 Li\n0.809371 0.834871 0.360904 Ti\n0.500000 0.499999 -0.000000 Ti\n0.190628 0.165128 0.639096 Ti\n0.331421 0.834409 0.334014 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.668578 0.165590 0.665986 Fe\n0.746677 0.264483 0.989786 O\n0.072119 0.608487 0.315972 O\n0.240285 0.266684 0.977663 O\n0.569102 0.593538 0.321797 O\n0.759715 0.733316 0.022337 O\n0.416928 0.929616 0.655641 O\n0.253322 0.735516 0.010214 O\n0.583071 0.070383 0.344359 O\n0.924122 0.943975 0.668412 O\n0.430897 0.406461 0.678203 O\n0.075877 0.056024 0.331588 O\n0.927880 0.391512 0.684028 O\n",
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{
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"structure_string": "Au1 S2\n1.0\n5.737592 0.861900 0.874635\n2.248774 -3.532328 0.197389\n0.198709 -2.378554 -2.947406\nAu S\n1 2\ndirect\n0.054380 0.100996 0.510745 Au\n0.378579 0.599954 0.429635 S\n0.730171 0.602049 0.591842 S\n",
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{
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"structure_string": "Dy2 N6 O20\n1.0\n6.789827 -0.349636 2.141099\n2.225255 7.183190 2.895794\n0.108611 0.066967 6.650750\nDy N O\n2 6 20\ndirect\n0.476684 0.731162 0.592086 Dy\n0.523316 0.268838 0.407914 Dy\n0.066818 0.691383 0.778961 N\n0.933182 0.308617 0.221039 N\n0.468424 0.750627 0.145372 N\n0.531576 0.249373 0.854628 N\n0.845986 0.868168 0.315587 N\n0.154014 0.131832 0.684413 N\n0.575879 0.109789 0.789770 O\n0.470944 0.759057 -0.044175 O\n0.529056 0.240943 0.044175 O\n0.179119 0.281047 0.684764 O\n0.309671 0.046534 0.554623 O\n0.820881 0.718953 0.315236 O\n0.424121 0.890211 0.210229 O\n0.690329 0.953466 0.445377 O\n0.484678 0.406968 0.704585 O\n0.853030 0.291615 0.426553 O\n0.115931 0.313169 0.138724 O\n0.884069 0.686831 0.861275 O\n0.994509 0.930480 0.213873 O\n0.146969 0.708385 0.573447 O\n0.818517 0.316631 0.102307 O\n0.181483 0.683369 0.897693 O\n0.215836 0.451051 0.308184 O\n0.784164 0.548948 0.691816 O\n0.515322 0.593032 0.295415 O\n0.005491 0.069520 0.786127 O\n",
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{
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"updated_at": "2022-09-04T14:38:53.157220Z",
"structure_string": "Li1 V4 O10\n1.0\n6.660935 0.020997 -0.372197\n1.461204 6.462148 -0.121451\n0.260194 -0.056439 4.503215\nLi V O\n1 4 10\ndirect\n0.500000 0.500000 -0.000000 Li\n0.206472 0.712509 0.589199 V\n0.793528 0.287491 0.410801 V\n0.675789 0.813813 0.407749 V\n0.324210 0.186187 0.592251 V\n0.949263 0.797592 0.493831 O\n0.050736 0.202409 0.506169 O\n0.377618 0.886635 0.501038 O\n0.622382 0.113365 0.498963 O\n0.227160 0.695884 0.952059 O\n0.772840 0.304116 0.047941 O\n0.666886 0.786938 0.050103 O\n0.333113 0.213063 0.949897 O\n0.312441 0.457637 0.464137 O\n0.687558 0.542364 0.535864 O\n",
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{
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"created_at": "2022-09-04T14:38:53.445506Z",
"updated_at": "2022-09-04T14:38:53.445540Z",
"structure_string": "Li3 Ti2 Co3 O10\n1.0\n4.754034 0.072129 1.387256\n0.511324 4.737071 1.482039\n0.116684 0.055318 7.633571\nLi Ti Co O\n3 2 3 10\ndirect\n0.513918 0.780110 0.397431 Li\n-0.000001 0.500000 0.500000 Li\n0.486079 0.219890 0.602570 Li\n-0.001421 0.869759 0.695595 Ti\n0.001419 0.130241 0.304406 Ti\n0.500000 0.000000 0.000000 Co\n0.977955 0.296345 0.904872 Co\n0.022043 0.703655 0.095129 Co\n0.218673 0.331917 0.050992 O\n0.746300 0.209637 0.774570 O\n0.792989 0.472684 0.328328 O\n0.207009 0.527316 0.671673 O\n0.227493 0.960425 0.874229 O\n0.781324 0.668083 0.949009 O\n0.774742 0.885440 0.528495 O\n0.225256 0.114561 0.471506 O\n0.253698 0.790363 0.225431 O\n0.772505 0.039576 0.125772 O\n",
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{
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"structure_string": "Li2 Ni1 P4 O12\n1.0\n5.045424 0.254759 -0.565194\n-2.593958 5.943775 -2.142512\n0.121862 0.149052 7.060638\nLi Ni P O\n2 1 4 12\ndirect\n0.668284 0.727749 0.569452 Li\n0.331714 0.272250 0.430549 Li\n0.000000 0.000000 0.000000 Ni\n0.344903 0.797002 0.208220 P\n0.861640 0.420975 0.228583 P\n0.138358 0.579024 0.771418 P\n0.655094 0.202997 0.791781 P\n0.289947 0.997586 0.184782 O\n0.933180 0.336367 0.732462 O\n0.031844 0.267494 0.199250 O\n0.695845 0.438112 0.390901 O\n0.304153 0.561888 0.609099 O\n0.710051 0.002413 0.815218 O\n0.066818 0.663632 0.267538 O\n0.659666 0.362079 0.014796 O\n0.340332 0.637920 0.985205 O\n0.604657 0.836742 0.347970 O\n-0.031845 0.732505 0.800750 O\n0.395341 0.163257 0.652031 O\n",
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"formula_full": "Li2 Ni1 P4 O12",
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{
"id": "jvasp-120717",
"created_at": "2022-09-04T14:38:53.747079Z",
"updated_at": "2022-09-04T14:38:53.747116Z",
"structure_string": "Zr2 S4 O18\n1.0\n5.123025 0.055079 0.331976\n-2.180600 6.731249 -2.164122\n-0.085619 -0.257465 9.257735\nZr S O\n2 4 18\ndirect\n0.207483 0.882598 0.722808 Zr\n0.792519 0.117403 0.277194 Zr\n0.815563 0.163854 0.912318 S\n0.184439 0.836147 0.087683 S\n0.316518 0.264735 0.552472 S\n0.683483 0.735266 0.447530 S\n0.437618 0.867340 0.177640 O\n0.562384 0.132661 0.822361 O\n0.721331 0.175565 0.072974 O\n0.278670 0.824436 0.927027 O\n0.529162 0.197533 0.451117 O\n0.470839 0.802468 0.548884 O\n0.105118 0.278006 0.455508 O\n0.894884 0.721995 0.544493 O\n0.555589 0.538546 0.337471 O\n0.186180 0.109022 0.624116 O\n0.889533 -0.030321 0.851498 O\n0.444413 0.461455 0.662530 O\n-0.037517 0.668236 0.092325 O\n0.037517 0.331765 0.907676 O\n-0.075567 0.429859 0.290781 O\n0.075567 0.570142 0.709220 O\n0.813821 0.890979 0.375885 O\n0.110468 0.030322 0.148503 O\n",
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{
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"updated_at": "2022-09-04T14:38:53.817705Z",
"structure_string": "Na5 Cu3 P4 O16\n1.0\n5.035899 -0.019132 0.027384\n-2.295122 7.278257 -3.768575\n-0.028568 -0.062464 9.147546\nNa Cu P O\n5 3 4 16\ndirect\n0.500000 0.000000 0.500000 Na\n0.792097 0.535037 0.758442 Na\n0.207904 0.464964 0.241558 Na\n0.163138 0.351617 0.861491 Na\n0.836863 0.648384 0.138509 Na\n0.000000 0.000000 0.000000 Cu\n0.355965 0.755103 0.706798 Cu\n0.644035 0.244898 0.293202 Cu\n0.217960 0.309083 0.523489 P\n0.782041 0.690918 0.476511 P\n0.432060 0.815045 0.068497 P\n0.567941 0.184957 0.931503 P\n0.086999 0.277500 0.359227 O\n0.913002 0.722501 0.640773 O\n0.246512 0.506169 0.676371 O\n0.753489 0.493832 0.323629 O\n0.528566 0.301625 0.507323 O\n0.471435 0.698376 0.492677 O\n0.293838 0.640996 0.085807 O\n0.247917 0.829974 0.936518 O\n0.714307 0.797759 0.001446 O\n0.285694 0.202242 -0.001447 O\n0.469927 0.986649 0.236520 O\n0.530074 0.013353 0.763479 O\n0.937450 0.820499 0.410201 O\n0.752084 0.170027 0.063482 O\n0.706163 0.359005 0.914193 O\n0.062551 0.179502 0.589799 O\n",
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{
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"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
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{
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"created_at": "2022-09-04T14:38:54.116514Z",
"updated_at": "2022-09-04T14:38:54.116533Z",
"structure_string": "Na4 B2 S2 O8 F6\n1.0\n5.985551 0.010846 2.658626\n0.456879 6.525221 0.629888\n0.030266 -0.018113 6.584028\nNa B S O F\n4 2 2 8 6\ndirect\n0.730066 0.850746 0.392774 Na\n0.269934 0.149255 0.607227 Na\n0.729914 0.407488 0.762207 Na\n0.270087 0.592513 0.237794 Na\n0.829780 0.882628 0.863441 B\n0.170220 0.117373 0.136560 B\n0.226049 0.644810 0.728534 S\n0.773951 0.355191 0.271467 S\n0.648854 0.206037 0.449614 O\n0.351147 0.793964 0.550387 O\n0.858465 0.507190 0.363487 O\n0.141535 0.492811 0.636514 O\n0.350112 0.552242 0.858373 O\n0.981837 0.234510 0.097826 O\n0.018164 0.765491 0.902175 O\n0.649889 0.447759 0.141628 O\n0.662019 0.917899 0.075581 F\n0.751091 0.774160 0.737349 F\n0.248909 0.225841 0.262652 F\n0.900391 0.073846 0.743719 F\n0.099609 0.926155 0.256282 F\n0.337982 0.082102 0.924420 F\n",
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{
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"created_at": "2022-09-04T14:38:54.164486Z",
"updated_at": "2022-09-04T14:38:54.164521Z",
"structure_string": "Fe1 Cu1 As2 Pb1 O10\n1.0\n5.152600 -0.024901 -0.405313\n-2.257641 4.897731 -1.836764\n0.218500 -0.069695 7.788304\nFe Cu As Pb O\n1 1 2 1 10\ndirect\n-0.000000 -0.000001 0.500000 Fe\n0.500000 0.500000 0.500000 Cu\n0.597045 0.236055 0.775985 As\n0.402954 0.763944 0.224015 As\n0.000000 0.000000 0.000000 Pb\n0.852648 0.645398 0.435633 O\n0.147352 0.354601 0.564367 O\n0.700531 -0.009955 0.629463 O\n0.299469 0.009954 0.370537 O\n0.773300 0.952333 0.276016 O\n0.226700 0.047666 0.723984 O\n0.307794 0.469517 0.271893 O\n0.692205 0.530482 0.728107 O\n0.711879 0.295735 -0.001019 O\n0.288121 0.704265 0.001020 O\n",
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{
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"created_at": "2022-09-04T14:38:54.193553Z",
"updated_at": "2022-09-04T14:38:54.193571Z",
"structure_string": "Li6 Ti4 Mn2 O12\n1.0\n5.209751 -0.000036 -2.573963\n2.053114 6.198380 0.894688\n-0.017749 0.230501 6.548860\nLi Ti Mn O\n6 4 2 12\ndirect\n0.749989 0.333350 0.166643 Li\n0.250027 0.333296 0.166691 Li\n0.741648 0.005975 0.488238 Li\n0.244857 0.001309 0.488233 Li\n0.758385 0.660690 0.845094 Li\n0.255130 0.665358 0.845096 Li\n-0.025729 0.021512 -0.025227 Ti\n0.486517 0.026903 0.972028 Ti\n0.525722 0.645156 0.358550 Ti\n0.013477 0.639764 0.361298 Ti\n0.982199 0.360346 0.644033 Mn\n0.517792 0.306319 0.689295 Mn\n0.872019 0.337707 0.904753 O\n0.623703 -0.011257 0.745417 O\n0.120780 0.017587 0.750453 O\n0.876291 0.677927 0.587908 O\n0.379216 0.649081 0.582872 O\n0.632312 0.675901 0.102842 O\n0.134168 0.677059 0.106992 O\n0.867685 0.990769 0.230480 O\n0.365834 0.989605 0.226340 O\n0.627979 0.328956 0.428565 O\n0.135532 0.326180 0.428330 O\n0.364457 0.340486 0.904999 O\n",
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"density_atomic": 0.11488712034496805,
"volume": 208.90070120946484,
"volume_molar": 5.241789281442082,
"formula_full": "Li6 Ti4 Mn2 O12",
"formula_reduced": "Li3Ti2MnO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.6725795756704978,
"spacegroup": 2
}
]
}