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{
"id": "jvasp-117142",
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"structure_string": "Nd2 Co1 Te2 S2 O14\n1.0\n5.087883 0.098491 -1.562930\n-0.464358 7.156925 -3.561888\n0.021696 -0.143160 8.188522\nNd Co Te S O\n2 1 2 2 14\ndirect\n0.070142 0.251416 0.985621 Nd\n0.929858 0.748583 0.014378 Nd\n0.000000 0.000000 0.500000 Co\n0.500816 0.265895 0.647095 Te\n0.499184 0.734104 0.352904 Te\n0.751596 0.250290 0.262650 S\n0.248404 0.749709 0.737349 S\n0.724304 0.811722 0.254143 O\n0.275696 0.188277 0.745856 O\n0.262000 0.561748 0.116059 O\n0.737999 0.438252 0.883941 O\n0.186454 0.918185 0.905242 O\n0.813546 0.081814 0.094758 O\n0.127132 0.765790 0.558175 O\n0.464143 0.263624 0.234499 O\n0.741171 0.069490 0.656043 O\n0.872868 0.234210 0.441824 O\n0.135469 0.584841 0.734291 O\n0.864531 0.415158 0.265708 O\n0.535857 0.736375 0.765501 O\n0.258829 0.930509 0.343956 O\n",
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{
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"structure_string": "Sr2 Y1 Tl1 Ni2 O7\n1.0\n3.754579 0.000000 0.000000\n0.000000 3.754579 -0.000000\n0.000000 0.000000 12.234038\nSr Y Tl Ni O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.206314 Sr\n0.500000 0.500000 0.793686 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.356909 Ni\n0.000000 0.000000 0.643091 Ni\n0.000000 0.500000 0.381465 O\n0.500000 0.000000 0.381465 O\n0.000000 0.500000 0.618535 O\n0.500000 0.000000 0.618535 O\n0.000000 0.000000 0.183142 O\n0.000000 0.000000 0.816858 O\n0.500000 0.500000 0.000000 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.913693Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.254708 -0.330059 -0.265821\n-1.608486 4.735076 0.003234\n0.011922 0.287163 10.195558\nH Pb C S O\n8 1 6 1 4\ndirect\n0.269426 0.283884 0.316869 H\n0.639459 0.300768 0.409554 H\n0.251661 0.705649 0.432512 H\n0.214924 0.406036 0.536152 H\n0.077505 0.713075 0.740231 H\n0.844722 0.410763 0.637720 H\n0.316773 0.308886 0.761744 H\n0.666338 0.285962 0.855659 H\n0.283627 0.972124 0.086862 Pb\n0.553287 0.645184 0.904686 C\n0.574961 0.439792 0.802584 C\n0.823829 0.582390 0.696470 C\n0.717897 0.640313 0.267101 C\n0.504862 0.434824 0.369370 C\n0.389756 0.577960 0.475869 C\n0.722292 0.831795 0.584868 S\n0.793240 0.895201 0.922121 O\n0.712747 0.892200 0.250385 O\n0.289029 0.555516 0.973184 O\n0.897577 0.549565 0.198184 O\n",
"nsites": 20,
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{
"id": "jvasp-44534",
"created_at": "2022-09-04T14:38:30.601808Z",
"updated_at": "2022-09-04T14:38:30.601831Z",
"structure_string": "Li6 Zn2 P2 C2 O14\n1.0\n0.000000 5.037112 -0.013387\n6.432965 0.000000 0.000000\n0.000000 -0.231955 -8.361552\nLi Zn P C O\n6 2 2 2 14\ndirect\n0.045059 0.524010 0.002276 Li\n0.421103 0.212552 0.812473 Li\n0.445815 0.392117 0.469460 Li\n0.554185 0.892117 0.530540 Li\n0.578898 0.712553 0.187527 Li\n0.954942 0.024010 0.997724 Li\n0.045806 0.748518 0.715852 Zn\n0.954194 0.248517 0.284148 Zn\n0.041153 0.750393 0.335750 P\n0.958848 0.250393 0.664250 P\n0.537767 0.736276 0.877511 C\n0.462233 0.236276 0.122489 C\n0.923696 0.564373 0.237444 O\n0.959179 0.940347 0.232186 O\n0.544148 0.252835 0.270331 O\n0.343259 0.726180 0.367789 O\n0.895935 0.767979 0.497276 O\n0.104065 0.267978 0.502724 O\n0.374109 0.703232 0.990480 O\n0.455853 0.752836 0.729669 O\n0.040821 0.440346 0.767814 O\n0.076304 0.064373 0.762557 O\n0.790059 0.755796 0.912484 O\n0.209942 0.255796 0.087516 O\n0.656741 0.226180 0.632211 O\n0.625891 0.203232 0.009520 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.846411Z",
"structure_string": "Na4 V2 C2 S2 O14\n1.0\n0.000000 5.225553 -0.028824\n6.656603 0.000000 0.000000\n0.000000 -0.101379 -8.959807\nNa V C S O\n4 2 2 2 14\ndirect\n0.771560 0.000571 0.216938 Na\n0.771560 0.499429 0.216938 Na\n0.228439 0.500571 0.783061 Na\n0.228439 0.999429 0.783061 Na\n0.220428 0.250000 0.355998 V\n0.779571 0.750000 0.644002 V\n0.290349 0.250000 0.078967 C\n0.709650 0.750000 0.921032 C\n0.283601 0.750000 0.415690 S\n0.716399 0.250000 0.584310 S\n0.521895 0.750000 0.822260 O\n0.804827 0.070460 0.667161 O\n0.804827 0.429540 0.667161 O\n0.173439 0.750000 0.568898 O\n0.430104 0.250000 0.571465 O\n0.569896 0.750000 0.428535 O\n0.062399 0.250000 0.140238 O\n0.195172 0.570459 0.332839 O\n0.195172 0.929540 0.332839 O\n0.478104 0.250000 0.177740 O\n0.937600 0.750000 0.859762 O\n0.673335 0.750000 0.059832 O\n0.826560 0.250000 0.431102 O\n0.326664 0.250000 0.940168 O\n",
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{
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"created_at": "2022-09-04T14:38:33.979343Z",
"updated_at": "2022-09-04T14:38:33.979366Z",
"structure_string": "K2 Mn2 P2 H4 O10\n1.0\n4.861874 0.000000 0.000000\n0.000000 5.703418 0.000000\n0.000000 0.000000 8.317321\nK Mn P H O\n2 2 2 4 10\ndirect\n0.628104 0.500000 0.458423 K\n0.128105 0.000000 0.541577 K\n0.522970 0.500000 0.019992 Mn\n0.022970 0.000000 0.980008 Mn\n0.083397 0.500000 0.778574 P\n0.583397 0.000000 0.221426 P\n0.073178 0.361382 0.202152 H\n0.573177 0.138618 0.797848 H\n0.073178 0.638618 0.202152 H\n0.573177 0.861382 0.797848 H\n0.725027 0.781519 0.138394 O\n0.194448 0.500000 0.214205 O\n0.694448 0.000000 0.785795 O\n0.272435 0.000000 0.184868 O\n0.772435 0.500000 0.815132 O\n0.635233 0.000000 0.402433 O\n0.135233 0.500000 0.597567 O\n0.725027 0.218482 0.138394 O\n0.225027 0.281519 0.861606 O\n0.225027 0.718482 0.861606 O\n",
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"formula_full": "K2 Mn2 P2 H4 O10",
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{
"id": "jvasp-112663",
"created_at": "2022-09-04T14:38:43.138097Z",
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"structure_string": "Mn1 Cd1 Cu4 Sn2 Se8\n1.0\n6.467969 -0.009862 2.917236\n3.836337 5.207421 2.917236\n0.003775 0.001904 11.686806\nMn Cd Cu Sn Se\n1 1 4 2 8\ndirect\n0.998897 0.001104 0.000000 Mn\n0.001863 -0.001862 0.500000 Cd\n0.749532 0.747343 0.879134 Cu\n0.749502 0.753711 0.370814 Cu\n0.252657 0.250470 0.120867 Cu\n0.246289 0.250499 0.629187 Cu\n0.501155 0.500464 0.753605 Sn\n0.499536 0.498846 0.246395 Sn\n0.605861 0.111578 0.699927 Se\n0.622466 0.105963 0.185616 Se\n0.104179 0.627618 0.947004 Se\n0.113471 0.600234 0.443848 Se\n0.372382 0.895822 0.052996 Se\n0.399767 0.886530 0.556153 Se\n0.888422 0.394140 0.300074 Se\n0.894038 0.377534 0.814384 Se\n",
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"updated_at": "2022-09-04T14:38:33.372190Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.354267 0.000001 -0.000000\n-1.677133 2.904896 -0.000025\n0.000002 -0.000325 37.834534\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666709 0.707819 Te\n0.333350 0.666699 0.607026 Te\n0.333314 0.666627 0.093917 Mo\n0.666698 0.333396 0.281767 Mo\n0.333313 0.666622 0.469612 W\n0.666684 0.333368 0.657570 W\n0.333359 0.666718 0.325860 Se\n0.666643 0.333283 0.050117 Se\n0.666647 0.333292 0.137959 Se\n0.333355 0.666708 0.237783 Se\n0.666644 0.333287 0.429352 S\n0.666647 0.333292 0.509964 S\n",
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{
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"structure_string": "Li2 Fe2 P4 H2 O16\n1.0\n0.000000 4.757690 0.011371\n7.998810 0.000000 0.000000\n0.000000 -1.858020 -7.194030\nLi Fe P H O\n2 2 4 2 16\ndirect\n0.856562 0.625515 0.396615 Li\n0.143438 0.125515 0.603385 Li\n0.252087 0.499274 0.764451 Fe\n0.747913 -0.000726 0.235549 Fe\n0.879446 0.648576 0.011504 P\n0.120554 0.148576 0.988496 P\n0.377080 0.847442 0.501151 P\n0.622920 0.347442 0.498849 P\n0.717134 0.985804 0.736695 H\n0.282866 0.485804 0.263305 H\n0.607330 0.827859 0.385193 O\n0.499652 0.446619 0.316210 O\n0.378887 0.048154 0.113312 O\n0.209759 0.325514 0.948400 O\n0.500348 0.946619 0.683790 O\n0.392670 0.327859 0.614807 O\n0.106333 0.665080 0.890561 O\n0.893667 0.165080 0.109439 O\n0.263891 0.677961 0.542395 O\n0.124676 0.963327 0.396479 O\n0.000278 0.553620 0.190830 O\n0.736109 0.177961 0.457606 O\n0.790241 0.825514 0.051600 O\n0.875324 0.463327 0.603521 O\n0.999722 0.053620 0.809170 O\n0.621113 0.548154 0.886688 O\n",
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{
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"structure_string": "Y2 Cr6 Se4 Cl2 O16\n1.0\n6.496835 0.000000 0.000000\n0.000000 7.004044 0.000000\n0.000000 0.000000 9.619688\nY Cr Se Cl O\n2 6 4 2 16\ndirect\n0.000000 0.731547 0.500000 Y\n0.500000 0.268452 0.000000 Y\n0.250000 0.000000 0.250000 Cr\n0.250000 0.000000 0.750000 Cr\n0.749999 0.000000 0.250000 Cr\n0.500000 0.789738 0.000000 Cr\n0.000000 0.210261 0.500000 Cr\n0.749999 0.000000 0.750000 Cr\n0.000000 0.415986 0.816883 Se\n0.500000 0.584014 0.683117 Se\n0.500000 0.584014 0.316883 Se\n0.000000 0.415986 0.183117 Se\n0.000000 0.852002 0.000000 Cl\n0.500000 0.147998 0.500000 Cl\n0.708557 0.738312 0.659250 O\n0.291442 0.738312 0.659250 O\n0.208558 0.261687 0.159250 O\n0.500000 -0.001450 0.863874 O\n0.000000 0.001450 0.636126 O\n0.791442 0.261687 0.159250 O\n0.708557 0.738312 0.340750 O\n0.000000 0.001450 0.363874 O\n0.791442 0.261687 0.840751 O\n0.208558 0.261687 0.840751 O\n0.291442 0.738312 0.340750 O\n0.500000 0.567459 0.865318 O\n0.000000 0.432540 0.365318 O\n0.500000 0.567459 0.134682 O\n0.500000 -0.001450 0.136126 O\n0.000000 0.432540 0.634683 O\n",
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{
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"created_at": "2022-09-04T14:38:30.862807Z",
"updated_at": "2022-09-04T14:38:30.862841Z",
"structure_string": "Sr2 Y1 Tl1 V2 O7\n1.0\n3.850885 0.000773 0.000188\n-0.000798 3.851859 0.007263\n-0.000691 -0.024239 12.562099\nSr Y Tl V O\n2 1 1 2 7\ndirect\n0.499945 0.499955 0.807751 Sr\n0.499940 0.500060 0.192256 Sr\n0.500022 0.499983 0.499999 Y\n0.999904 0.000007 0.000002 Tl\n0.000008 0.000001 0.635078 V\n0.000001 -0.000030 0.364921 V\n0.000028 0.499997 0.616649 O\n0.500013 0.000012 0.616615 O\n0.000013 0.499974 0.383346 O\n0.500003 -0.000050 0.383382 O\n0.999984 -0.000008 0.786817 O\n0.999951 -0.000021 0.213181 O\n0.500180 0.500115 0.000004 O\n",
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"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.9169871108214407,
"density_atomic": 0.09898249137899189,
"volume": 292.98110803215224,
"volume_molar": 6.084046457208231,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy_above_hull": 3.0526969931034484,
"spacegroup": 1
}
]
}