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{
"id": "mp-8393",
"created_at": "2022-09-04T14:44:14.879367Z",
"structure_string": "Tl3 Sb1 S3\n1.0\n3.808125 -4.900115 0.000000\n3.808125 4.900115 0.000000\n-2.497112 0.000000 5.681318\nTl Sb S\n3 1 3\ndirect\n0.434872 0.434872 0.828102 Tl\n0.434872 0.828102 0.434872 Tl\n0.828102 0.434872 0.434872 Tl\n0.011501 0.011501 0.011501 Sb\n0.420204 0.035475 0.035475 S\n0.035475 0.035475 0.420204 S\n0.035475 0.420204 0.035475 S\n",
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{
"id": "mp-1176627",
"created_at": "2022-09-04T14:44:14.879582Z",
"structure_string": "Li8 V8 S16 O64\n1.0\n9.108780 0.000000 0.000000\n0.022346 9.271161 0.000000\n0.035418 0.091179 13.858895\nLi V S O\n8 8 16 64\ndirect\n0.292356 0.945313 0.878044 Li\n0.964808 0.772427 0.372083 Li\n0.454063 0.719540 0.376687 Li\n0.785142 0.557022 0.872314 Li\n0.445659 0.232978 0.125784 Li\n0.052273 0.233986 0.624366 Li\n0.771465 0.047955 0.627189 Li\n0.726845 0.043915 0.125441 Li\n0.104058 0.855456 0.126418 V\n0.394299 0.858755 0.623982 V\n0.606077 0.640785 0.126305 V\n0.893083 0.637241 0.624274 V\n0.104507 0.358070 0.373611 V\n0.392533 0.363586 0.872876 V\n0.602667 0.145342 0.376254 V\n0.894797 0.138779 0.875514 V\n0.063779 0.922317 0.723470 S\n0.435058 0.927093 0.224209 S\n0.688537 0.845216 0.488977 S\n0.816087 0.839700 0.990258 S\n0.187928 0.651630 0.491379 S\n0.316705 0.658269 0.990996 S\n0.934228 0.572400 0.220541 S\n0.567162 0.577808 0.720084 S\n0.431416 0.425858 0.276240 S\n0.062968 0.423361 0.778471 S\n0.683187 0.341222 0.010382 S\n0.813317 0.341417 0.512113 S\n0.183539 0.154736 0.008187 S\n0.312631 0.154725 0.508862 S\n0.563850 0.078885 0.777893 S\n0.930363 0.076385 0.277043 S\n0.696878 0.006742 0.476669 O\n0.804514 0.001549 0.973519 O\n0.981238 0.980481 0.352761 O\n0.504502 0.985237 0.852206 O\n0.471061 0.976511 0.323680 O\n0.030528 0.971562 0.823596 O\n0.229652 0.917578 0.719603 O\n0.272789 0.921124 0.215740 O\n0.722028 0.819536 0.078728 O\n0.773870 0.818448 0.579589 O\n0.969370 0.800897 0.017061 O\n0.531420 0.802328 0.507409 O\n0.005454 0.773954 0.711528 O\n0.496045 0.775170 0.220257 O\n0.742696 0.767853 0.405611 O\n0.769154 0.758837 0.907643 O\n0.235603 0.733179 0.406383 O\n0.276614 0.743661 0.907303 O\n0.995373 0.728218 0.220913 O\n0.509333 0.730839 0.712677 O\n0.028169 0.692233 0.510698 O\n0.473051 0.692564 0.019097 O\n0.224814 0.686788 0.077715 O\n0.272907 0.685135 0.579375 O\n0.769017 0.587676 0.218587 O\n0.736623 0.590411 0.722675 O\n0.534863 0.526302 0.821274 O\n0.970056 0.522627 0.321773 O\n0.490227 0.517576 0.350539 O\n0.995958 0.512719 0.851225 O\n0.195066 0.492987 0.475196 O\n0.306587 0.499941 0.971008 O\n0.698644 0.499978 0.027255 O\n0.800304 0.499547 0.531220 O\n0.516474 0.485434 0.645083 O\n0.991939 0.485136 0.144852 O\n0.469149 0.474177 0.175742 O\n0.027262 0.468466 0.676961 O\n0.268311 0.413837 0.280273 O\n0.226200 0.419336 0.784768 O\n0.723907 0.313176 0.425506 O\n0.772695 0.314820 0.921971 O\n0.524994 0.306532 0.987076 O\n0.971854 0.305160 0.487927 O\n0.494358 0.273537 0.280684 O\n0.008601 0.267199 0.782899 O\n0.721861 0.253800 0.093818 O\n0.776781 0.254865 0.596815 O\n0.236310 0.232068 0.091367 O\n0.262431 0.231445 0.593502 O\n0.507797 0.230397 0.785227 O\n0.993951 0.223734 0.283905 O\n0.468643 0.194073 0.484772 O\n0.028751 0.195529 0.984696 O\n0.223058 0.185144 0.421293 O\n0.275252 0.179543 0.919116 O\n0.731400 0.084207 0.780808 O\n0.762881 0.089936 0.277230 O\n0.534298 0.025996 0.677468 O\n0.961201 0.019820 0.177333 O\n0.002672 0.021509 0.650598 O\n0.500435 0.020609 0.149724 O\n0.190904 0.992796 0.022785 O\n0.307790 0.993561 0.525043 O\n",
"nsites": 96,
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"elements": [
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"density": 2.83771992069384,
"density_atomic": 0.08202538788579705,
"volume": 1170.3693511777064,
"volume_molar": 7.341801014564604,
"formula_full": "Li8 V8 S16 O64",
"formula_reduced": "LiV(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -675.6791097299999,
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"updated_at": "2021-11-28T01:36:34.101000Z",
"spacegroup": 1
},
{
"id": "mp-1197083",
"created_at": "2022-09-04T14:44:14.885963Z",
"structure_string": "Mn4 Cu8 P8 O36\n1.0\n5.461021 0.000000 0.000000\n0.000000 6.115422 0.000000\n-4.077932 0.000000 20.281862\nMn Cu P O\n4 8 8 36\ndirect\n0.359450 0.931107 0.855907 Mn\n0.359450 0.568893 0.355907 Mn\n0.640550 0.068893 0.144093 Mn\n0.640550 0.431107 0.644093 Mn\n0.722316 0.255890 0.928759 Cu\n0.722316 0.244110 0.428759 Cu\n0.277684 0.744110 0.071241 Cu\n0.277684 0.755890 0.571241 Cu\n0.767118 0.575758 0.808109 Cu\n0.767118 0.924242 0.308109 Cu\n0.232882 0.424242 0.191891 Cu\n0.232882 0.075758 0.691891 Cu\n0.182931 0.587146 0.730349 P\n0.182931 0.912854 0.230349 P\n0.817069 0.412854 0.269651 P\n0.817069 0.087146 0.769651 P\n0.900337 0.763030 0.945683 P\n0.900337 0.736970 0.445683 P\n0.099663 0.236970 0.054317 P\n0.099663 0.263030 0.554317 P\n0.296851 0.635705 0.803119 O\n0.296851 0.864295 0.303119 O\n0.703149 0.364295 0.196881 O\n0.703149 0.135705 0.696881 O\n0.308281 0.386403 0.703961 O\n0.308281 0.113597 0.203961 O\n0.691719 0.613597 0.296039 O\n0.691719 0.886403 0.796039 O\n0.213346 0.769997 0.681129 O\n0.213346 0.730003 0.181129 O\n0.786654 0.230003 0.318871 O\n0.786654 0.269997 0.818871 O\n0.894208 0.544707 0.725118 O\n0.894208 0.955293 0.225118 O\n0.105792 0.455293 0.274882 O\n0.105792 0.044707 0.774882 O\n0.954303 0.719499 0.020564 O\n0.954303 0.780501 0.520564 O\n0.045697 0.280501 0.979436 O\n0.045697 0.219499 0.479436 O\n0.741403 0.568776 0.906528 O\n0.741403 0.931224 0.406528 O\n0.258597 0.431224 0.093472 O\n0.258597 0.068776 0.593472 O\n0.129720 0.817040 0.918418 O\n0.129720 0.682960 0.418418 O\n0.870280 0.182960 0.081582 O\n0.870280 0.317040 0.581582 O\n0.687501 0.945353 0.932880 O\n0.687501 0.554647 0.432880 O\n0.312499 0.054647 0.067120 O\n0.312499 0.445353 0.567120 O\n0.598050 0.719147 0.614601 O\n0.598050 0.780853 0.114601 O\n0.401950 0.280853 0.385399 O\n0.401950 0.219147 0.885399 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Mn-O-P",
"density": 3.8045347946655443,
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"formula_full": "Mn4 Cu8 P8 O36",
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},
{
"id": "mp-554820",
"created_at": "2022-09-04T14:44:14.888713Z",
"structure_string": "Zn28 S28\n1.0\n1.926561 -3.336901 0.000000\n1.926561 3.336901 0.000000\n0.000000 0.000000 88.129658\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071431 Zn\n0.333333 0.666667 0.321431 Zn\n0.333333 0.666667 0.214291 Zn\n0.666667 0.333333 0.142861 Zn\n0.666667 0.333333 0.357143 Zn\n0.000000 0.000000 0.392861 Zn\n0.666667 0.333333 0.464291 Zn\n0.000000 0.000000 0.821428 Zn\n0.333333 0.666667 0.642860 Zn\n0.666667 0.333333 0.571431 Zn\n0.666667 0.333333 0.785715 Zn\n0.333333 0.666667 0.535714 Zn\n0.666667 0.333333 0.857147 Zn\n0.333333 0.666667 0.892860 Zn\n0.000000 0.000000 0.285714 Zn\n0.000000 0.000000 0.607143 Zn\n0.666667 0.333333 0.678573 Zn\n0.000000 0.000000 0.714291 Zn\n0.333333 0.666667 0.107143 Zn\n0.000000 0.000000 0.928573 Zn\n0.666667 0.333333 0.035719 Zn\n0.000000 0.000000 0.178573 Zn\n0.333333 0.666667 0.000000 Zn\n0.000000 0.000000 0.500003 Zn\n0.666667 0.333333 0.964291 Zn\n0.333333 0.666667 0.428573 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.750003 Zn\n0.000000 0.000000 0.205357 S\n0.333333 0.666667 0.348210 S\n0.666667 0.333333 0.812483 S\n0.666667 0.333333 0.991055 S\n0.333333 0.666667 0.455357 S\n0.333333 0.666667 0.026800 S\n0.000000 0.000000 0.633927 S\n0.000000 0.000000 0.848223 S\n0.333333 0.666667 0.919640 S\n0.000000 0.000000 0.419640 S\n0.000000 0.000000 0.098208 S\n0.333333 0.666667 0.133927 S\n0.000000 0.000000 0.312497 S\n0.666667 0.333333 0.883925 S\n0.000000 0.000000 0.526787 S\n0.666667 0.333333 0.383927 S\n0.333333 0.666667 0.669639 S\n0.333333 0.666667 0.776785 S\n0.666667 0.333333 0.598208 S\n0.333333 0.666667 0.241070 S\n0.000000 0.000000 0.741069 S\n0.000000 0.000000 0.955357 S\n0.666667 0.333333 0.705356 S\n0.666667 0.333333 0.276787 S\n0.666667 0.333333 0.062496 S\n0.666667 0.333333 0.491070 S\n0.333333 0.666667 0.562497 S\n0.666667 0.333333 0.169640 S\n",
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{
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"created_at": "2022-09-04T14:44:14.940600Z",
"structure_string": "Nd3 Ni1 Sn7\n1.0\n2.299960 -13.541088 0.000000\n2.299960 13.541088 0.000000\n0.000000 0.000000 4.596764\nNd Ni Sn\n3 1 7\ndirect\n0.185838 0.814162 0.000000 Nd\n0.813824 0.186176 0.000000 Nd\n0.500117 0.499883 0.500000 Nd\n0.370813 0.629187 0.500000 Ni\n0.279312 0.720688 0.500000 Sn\n0.709533 0.290467 0.500000 Sn\n0.410995 0.589005 0.000000 Sn\n0.594922 0.405078 0.000000 Sn\n0.094648 0.905352 0.500000 Sn\n0.910611 0.089389 0.500000 Sn\n0.000887 0.999113 0.000000 Sn\n",
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"formula_full": "Nd3 Ni1 Sn7",
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{
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"structure_string": "Cr12 Ga2 Co3 S24\n1.0\n-3.502458 3.502458 14.815439\n3.502458 -3.502458 14.815439\n3.502458 3.502458 -14.815439\nCr Ga Co S\n12 2 3 24\ndirect\n0.375893 0.119357 0.743463 Cr\n0.709356 0.459186 0.749830 Cr\n0.042924 0.778916 0.735992 Cr\n0.042924 0.306932 0.264008 Cr\n0.375893 0.632430 0.256537 Cr\n0.709356 0.959527 0.250170 Cr\n0.880643 0.624107 0.256537 Cr\n0.221084 0.957076 0.264008 Cr\n0.540814 0.290644 0.250170 Cr\n0.367570 0.624107 0.743463 Cr\n0.693068 0.957076 0.735992 Cr\n0.040473 0.290644 0.749830 Cr\n0.917598 0.417598 0.500000 Ga\n0.582402 0.082402 0.500000 Ga\n0.832313 0.832313 0.000000 Co\n0.167687 0.167687 0.000000 Co\n0.250000 0.750000 0.500000 Co\n0.455050 0.721357 0.266306 S\n0.789314 0.054366 0.265052 S\n0.123309 0.385720 0.262412 S\n0.455050 0.188744 0.733694 S\n0.789314 0.524261 0.734948 S\n0.123309 0.860897 0.737588 S\n0.278643 0.544950 0.733694 S\n0.614280 0.876691 0.737588 S\n0.945634 0.210686 0.734948 S\n0.811256 0.544950 0.266306 S\n0.139103 0.876691 0.262412 S\n0.475739 0.210686 0.265052 S\n0.961707 0.192128 0.230421 S\n0.293659 0.529742 0.236084 S\n0.628202 0.858526 0.230324 S\n0.961707 0.731287 0.769579 S\n0.293659 0.057575 0.763916 S\n0.628202 0.397878 0.769676 S\n0.141474 0.371798 0.769676 S\n0.470258 0.706341 0.763916 S\n0.807872 0.038293 0.769579 S\n0.602122 0.371798 0.230324 S\n0.942425 0.706341 0.236084 S\n0.268713 0.038293 0.230421 S\n",
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{
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{
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{
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{
"id": "mp-605125",
"created_at": "2022-09-04T14:44:14.930145Z",
"structure_string": "Rb8 Ce2 H24 C6 O34\n1.0\n9.539835 0.000000 0.000000\n3.033059 11.263688 0.000000\n4.517941 4.769032 10.387999\nRb Ce H C O\n8 2 24 6 34\ndirect\n0.297028 0.634159 0.070443 Rb\n0.702972 0.365841 0.929557 Rb\n0.294581 0.945393 0.533206 Rb\n0.705419 0.054607 0.466794 Rb\n0.190297 0.885092 0.245348 Rb\n0.809703 0.114908 0.754652 Rb\n0.776019 0.510603 0.171985 Rb\n0.223981 0.489397 0.828015 Rb\n0.859750 0.670886 0.512865 Ce\n0.140250 0.329114 0.487135 Ce\n0.496001 0.753868 0.091718 H\n0.489403 0.981431 0.232758 H\n0.550384 0.869605 0.803368 H\n0.716027 0.629416 0.917976 H\n0.283973 0.370584 0.082024 H\n0.979641 0.710714 0.992763 H\n0.510597 0.018569 0.767242 H\n0.196454 0.990245 0.939504 H\n0.997729 0.455278 0.660959 H\n0.527337 0.735366 0.145970 H\n0.064521 0.916005 0.968875 H\n0.056157 0.675401 0.965783 H\n0.403972 0.693463 0.447509 H\n0.596028 0.306537 0.552491 H\n0.913912 0.887091 0.712101 H\n0.935479 0.083995 0.031125 H\n0.020359 0.289286 0.007237 H\n0.943843 0.324599 0.034217 H\n0.503999 0.246132 0.908282 H\n0.086088 0.112909 0.287899 H\n0.803546 0.009755 0.060496 H\n0.002271 0.544722 0.339041 H\n0.472663 0.264634 0.854030 H\n0.449616 0.130395 0.196632 H\n0.046671 0.252328 0.334623 C\n0.449121 0.319735 0.330284 C\n0.953329 0.747672 0.665377 C\n0.298261 0.239710 0.708883 C\n0.701739 0.760290 0.291117 C\n0.550879 0.680265 0.669716 C\n0.686369 0.862290 0.206363 O\n0.958971 0.623815 0.707784 O\n0.950211 0.794270 0.748132 O\n0.041029 0.376185 0.292216 O\n0.940878 0.384475 0.681044 O\n0.049789 0.205730 0.251868 O\n0.622911 0.566693 0.695272 O\n0.345344 0.778083 0.422067 O\n0.649947 0.321390 0.162593 O\n0.654656 0.221917 0.577933 O\n0.186325 0.176848 0.024181 O\n0.848484 0.826980 0.364028 O\n0.313631 0.137710 0.793637 O\n0.410966 0.046240 0.254851 O\n0.290772 0.351585 0.635167 O\n0.615428 0.784526 0.604895 O\n0.946362 0.827998 0.552626 O\n0.151516 0.173020 0.635972 O\n0.059122 0.615525 0.318956 O\n0.848845 0.091767 0.002677 O\n0.384572 0.215474 0.395105 O\n0.112207 0.576086 0.431702 O\n0.887793 0.423914 0.568298 O\n0.605077 0.307254 0.297307 O\n0.709228 0.648415 0.364833 O\n0.151155 0.908233 0.997323 O\n0.350053 0.678610 0.837407 O\n0.435284 0.992869 0.002746 O\n0.564716 0.007131 0.997254 O\n0.589034 0.953760 0.745149 O\n0.394923 0.692746 0.702693 O\n0.377089 0.433307 0.304728 O\n0.053638 0.172002 0.447374 O\n0.813675 0.823152 0.975819 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Rb",
"Ce",
"H",
"C",
"O"
],
"chemical_system": "C-Ce-H-O-Rb",
"density": 2.3864734462079005,
"density_atomic": 0.06629462909393588,
"volume": 1116.2291879655293,
"volume_molar": 9.083904446417453,
"formula_full": "Rb8 Ce2 H24 C6 O34",
"formula_reduced": "Rb4CeH12C3O17",
"formula_anonymous": "AB3C4D12E17",
"energy": -416.29660806,
"energy_per_atom": -5.625629838648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.93860806,
"band_gap": 0.0828,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.456000Z",
"spacegroup": 2
}
]
}