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{
"id": "mp-780112",
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"structure_string": "Li5 Mn8 B8 O24\n1.0\n5.255549 0.000000 0.000000\n0.178273 9.171737 0.000000\n0.256512 0.061019 10.480773\nLi Mn B O\n5 8 8 24\ndirect\n0.071371 0.070935 0.345378 Li\n0.927228 0.011347 0.730330 Li\n0.424619 0.416625 0.097323 Li\n0.556253 0.584633 0.332334 Li\n0.610688 0.571753 0.834448 Li\n0.088127 0.739029 0.375588 Mn\n0.107799 0.401403 0.870058 Mn\n0.433149 0.088913 0.129174 Mn\n0.446059 0.753284 0.616320 Mn\n0.562111 0.251507 0.376275 Mn\n0.526989 0.911913 0.876812 Mn\n0.912230 0.596030 0.114063 Mn\n0.908818 0.278977 0.617437 Mn\n0.068521 0.429614 0.377677 B\n0.067878 0.743645 0.866428 B\n0.385103 0.750477 0.127767 B\n0.427640 0.087540 0.631496 B\n0.590247 0.913194 0.372834 B\n0.616533 0.247710 0.874337 B\n0.924882 0.265399 0.140630 B\n0.952059 0.579618 0.623055 B\n0.065078 0.147191 0.175018 O\n0.083918 0.690950 0.558338 O\n0.041115 0.382633 0.076371 O\n0.092771 0.454755 0.660979 O\n0.144937 0.761803 0.190000 O\n0.173103 0.100133 0.624443 O\n0.324542 0.431670 0.364298 O\n0.333166 0.736116 0.830575 O\n0.449368 0.033923 0.333052 O\n0.518137 0.120657 0.927192 O\n0.459476 0.784072 0.407116 O\n0.499507 0.380245 0.897332 O\n0.523158 0.622968 0.136790 O\n0.589002 0.188093 0.573601 O\n0.466516 0.872156 0.059505 O\n0.549527 0.965904 0.691992 O\n0.663073 0.275323 0.172175 O\n0.701107 0.590683 0.652824 O\n0.846885 0.913879 0.383226 O\n0.846483 0.236912 0.802497 O\n0.917031 0.548332 0.336786 O\n0.961688 0.614680 0.911796 O\n0.941128 0.308597 0.430829 O\n0.927620 0.867572 0.856217 O\n",
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"formula_full": "Li5 Mn8 B8 O24",
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"spacegroup": 1
},
{
"id": "mp-754455",
"created_at": "2022-09-04T14:41:12.309448Z",
"structure_string": "Sc4 O6\n1.0\n5.190589 -2.715670 0.000000\n5.190589 2.715670 0.000000\n3.769774 0.000000 4.483957\nSc O\n4 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.700280 0.700280 0.700280 Sc\n0.500000 0.500000 0.500000 Sc\n0.299720 0.299720 0.299720 Sc\n0.713085 0.115146 0.389614 O\n0.610386 0.286915 0.884854 O\n0.884854 0.610386 0.286915 O\n0.115146 0.389614 0.713085 O\n0.389614 0.713085 0.115146 O\n0.286915 0.884854 0.610386 O\n",
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"elements": [
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"density": 3.623179543431016,
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"volume": 126.4110595584145,
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"formula_full": "Sc4 O6",
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"formula_anonymous": "A2B3",
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"updated_at": "2021-11-28T01:35:20.238000Z",
"spacegroup": 148
},
{
"id": "mp-11560",
"created_at": "2022-09-04T14:41:12.347120Z",
"structure_string": "Ti6 Si6 Ru6\n1.0\n-3.249474 3.542880 5.608728\n3.249474 -3.542880 5.608728\n3.249474 3.542880 -5.608728\nTi Si Ru\n6 6 6\ndirect\n0.245908 0.912262 0.166354 Ti\n0.973307 0.493171 0.019863 Ti\n0.026693 0.046556 0.519863 Ti\n0.445455 0.491167 0.545712 Ti\n0.754092 0.920446 0.666354 Ti\n0.554545 0.100257 0.045712 Ti\n0.781141 0.538196 0.257056 Si\n0.174492 0.162360 0.001652 Si\n0.660708 0.162360 0.487867 Si\n0.339292 0.827159 0.501652 Si\n0.218859 0.475915 0.757056 Si\n0.825508 0.827159 0.987867 Si\n0.500000 0.245510 0.745510 Ru\n0.000000 0.245510 0.245510 Ru\n0.838427 0.497079 0.588439 Ru\n0.591361 0.750012 0.088439 Ru\n0.408639 0.497079 0.158652 Ru\n0.161573 0.750012 0.658652 Ru\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Ru-Si-Ti",
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"density_atomic": 0.06969130960261764,
"volume": 258.28184464658,
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"formula_full": "Ti6 Si6 Ru6",
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"updated_at": "2021-11-28T01:35:08.805000Z",
"spacegroup": 46
},
{
"id": "mp-1093632",
"created_at": "2022-09-04T14:41:12.352633Z",
"structure_string": "Na1 Y2 Pb1\n1.0\n-6.460120 6.518430 9.209344\n6.460120 -6.518430 9.209344\n6.460120 6.518430 -9.209344\nNa Y Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.281179 0.281179 Y\n0.000000 0.718821 0.718821 Y\n0.000000 0.500000 0.500000 Pb\n",
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"formula_full": "Na1 Y2 Pb1",
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"updated_at": "2021-11-28T01:35:18.214000Z",
"spacegroup": 71
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{
"id": "mp-766085",
"created_at": "2022-09-04T14:41:12.355391Z",
"structure_string": "Li3 V4 P6 O24\n1.0\n6.411128 0.000000 0.000000\n-2.329647 8.143187 0.000000\n-2.576761 -1.027072 8.286893\nLi V P O\n3 4 6 24\ndirect\n0.749613 0.717039 0.300238 Li\n0.000000 0.500000 0.500000 Li\n0.250387 0.282961 0.699762 Li\n0.369073 0.944790 0.621353 V\n0.867649 0.630739 0.939852 V\n0.132351 0.369261 0.060148 V\n0.630927 0.055210 0.378647 V\n0.248686 0.708362 0.284740 P\n0.878651 0.859362 0.649523 P\n0.353920 0.646955 0.850332 P\n0.646080 0.353045 0.149668 P\n0.121349 0.140638 0.350477 P\n0.751314 0.291638 0.715260 P\n0.103454 0.996632 0.662645 O\n0.682185 0.947856 0.592278 O\n0.030425 0.732819 0.158760 O\n0.470813 0.826455 0.267808 O\n0.378223 0.823885 0.800741 O\n0.231869 0.733150 0.454698 O\n0.884249 0.814336 0.822690 O\n0.830205 0.709472 0.533912 O\n0.181938 0.604113 0.953232 O\n0.590770 0.650851 0.969701 O\n0.253450 0.527408 0.246913 O\n0.265681 0.517883 0.706101 O\n0.734319 0.482117 0.293899 O\n0.746550 0.472592 0.753087 O\n0.409230 0.349149 0.030299 O\n0.818062 0.395887 0.046768 O\n0.169795 0.290528 0.466088 O\n0.115751 0.185664 0.177310 O\n0.768131 0.266850 0.545302 O\n0.621777 0.176115 0.199259 O\n0.529187 0.173545 0.732192 O\n0.969575 0.267181 0.841240 O\n0.317815 0.052144 0.407722 O\n0.896546 0.003368 0.337355 O\n",
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"formula_full": "Li3 V4 P6 O24",
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{
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"created_at": "2022-09-04T14:41:13.393331Z",
"structure_string": "Pr4 Cd2 Ni4\n1.0\n7.555638 0.000000 0.000000\n0.000000 7.555638 0.000000\n0.000000 0.000000 3.871917\nPr Cd Ni\n4 2 4\ndirect\n0.322355 0.822355 0.500000 Pr\n0.822355 0.677645 0.500000 Pr\n0.177645 0.322355 0.500000 Pr\n0.677645 0.177645 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.383934 0.116066 0.000000 Ni\n0.883934 0.383934 0.000000 Ni\n0.116066 0.616066 0.000000 Ni\n0.616066 0.883934 0.000000 Ni\n",
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"formula_full": "Pr4 Cd2 Ni4",
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"formula_anonymous": "AB2C2",
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{
"id": "mp-29785",
"created_at": "2022-09-04T14:41:13.412625Z",
"structure_string": "Zr4 V12 Sb18\n1.0\n9.766614 0.000000 0.000000\n0.000000 9.766614 0.000000\n0.000000 0.000000 7.241461\nZr V Sb\n4 12 18\ndirect\n0.500000 0.000000 0.085258 Zr\n0.000000 0.500000 0.914742 Zr\n0.500000 0.000000 0.586959 Zr\n0.000000 0.500000 0.413041 Zr\n0.138931 0.000000 0.159266 V\n0.361069 0.500000 0.840734 V\n0.000000 0.138931 0.840734 V\n0.500000 0.638931 0.159266 V\n0.000000 0.861069 0.840734 V\n0.861069 0.000000 0.159266 V\n0.250000 0.750000 0.000000 V\n0.250000 0.250000 0.000000 V\n0.750000 0.750000 0.000000 V\n0.638931 0.500000 0.840734 V\n0.500000 0.361069 0.159266 V\n0.750000 0.250000 0.000000 V\n0.827308 0.672692 0.653095 Sb\n0.251943 0.000000 0.817299 Sb\n0.248057 0.500000 0.182701 Sb\n0.672692 0.172692 0.346905 Sb\n0.172692 0.327308 0.653095 Sb\n0.827308 0.327308 0.653095 Sb\n0.751943 0.500000 0.182701 Sb\n0.327308 0.827308 0.346905 Sb\n0.000000 0.251943 0.182701 Sb\n0.672692 0.827308 0.346905 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.751943 0.817299 Sb\n0.000000 0.748057 0.182701 Sb\n0.172692 0.672692 0.653095 Sb\n0.748057 0.000000 0.817299 Sb\n0.327308 0.172692 0.346905 Sb\n0.500000 0.248057 0.817299 Sb\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Ce4 Se8\n1.0\n7.288914 0.000000 0.000000\n-1.861521 7.256219 0.000000\n-1.216977 -1.299838 9.943489\nCe Se\n4 8\ndirect\n0.516911 0.106865 0.092982 Ce\n0.995366 0.016332 0.807778 Ce\n0.451476 0.095343 0.506579 Ce\n0.213092 0.538675 0.137772 Ce\n0.811692 0.220413 0.642286 Se\n0.724218 0.898350 0.966249 Se\n0.494953 0.849790 0.296440 Se\n0.158246 0.871687 0.598783 Se\n0.831261 0.423539 0.133447 Se\n0.200879 0.803813 0.961286 Se\n0.309885 0.314863 0.927631 Se\n0.368972 0.305830 0.305517 Se\n",
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"volume": 525.9106982436678,
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"formula_full": "Ce4 Se8",
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{
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"structure_string": "Eu2 Se1 O2\n1.0\n1.973262 -3.417790 0.000000\n1.973262 3.417790 0.000000\n0.000000 0.000000 7.144047\nEu Se O\n2 1 2\ndirect\n0.333333 0.666667 0.295745 Eu\n0.666667 0.333333 0.704255 Eu\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.628591 O\n0.666667 0.333333 0.371409 O\n",
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{
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"structure_string": "Ba1 Sr3 Ti4 O12\n1.0\n3.968352 0.000000 0.000000\n0.000000 3.968352 0.000000\n0.000000 0.000000 15.876415\nBa Sr Ti O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250920 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.749080 Sr\n0.500000 0.500000 0.128175 Ti\n0.500000 0.500000 0.375439 Ti\n0.500000 0.500000 0.624561 Ti\n0.500000 0.500000 0.871825 Ti\n0.000000 0.500000 0.129738 O\n0.000000 0.500000 0.375192 O\n0.000000 0.500000 0.624808 O\n0.000000 0.500000 0.870262 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.251433 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.748567 O\n0.500000 0.000000 0.129738 O\n0.500000 0.000000 0.375192 O\n0.500000 0.000000 0.624808 O\n0.500000 0.000000 0.870262 O\n",
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{
"id": "mp-1184594",
"created_at": "2022-09-04T14:41:15.809926Z",
"structure_string": "Hf2 Tc1 Pd1\n1.0\n0.000000 3.289763 3.289763\n3.289763 0.000000 3.289763\n3.289763 3.289763 0.000000\nHf Tc Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tc",
"Pd"
],
"chemical_system": "Hf-Pd-Tc",
"density": 13.091749135746793,
"density_atomic": 0.05617410482174641,
"volume": 71.20718723854945,
"volume_molar": 10.720492616855513,
"formula_full": "Hf2 Tc1 Pd1",
"formula_reduced": "Hf2TcPd",
"formula_anonymous": "ABC2",
"energy": -37.94367255,
"energy_per_atom": -9.4859181375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -37.94367255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0168328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.199000Z",
"spacegroup": 225
},
{
"id": "mp-562903",
"created_at": "2022-09-04T14:41:06.324570Z",
"structure_string": "Co2 H36 C8 N14 O16\n1.0\n18.576895 0.000000 0.000000\n0.000000 6.317484 0.000000\n0.000000 0.209794 6.377627\nCo H C N O\n2 36 8 14 16\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.684649 0.795212 0.116338 H\n0.201838 0.853067 0.791223 H\n0.014136 0.149556 0.329661 H\n0.813945 0.754818 0.838180 H\n0.798147 0.070553 0.636708 H\n0.798162 0.146933 0.208777 H\n0.863749 0.971851 0.938726 H\n0.298162 0.853067 0.791223 H\n0.201853 0.929447 0.363292 H\n0.570574 0.181460 0.394569 H\n0.636251 0.971851 0.938726 H\n0.701838 0.146933 0.208777 H\n0.960690 0.304187 0.179633 H\n0.985864 0.850444 0.670339 H\n0.136251 0.028149 0.061274 H\n0.250000 0.668021 0.953783 H\n0.184649 0.204788 0.883662 H\n0.686055 0.754818 0.838180 H\n0.363749 0.028149 0.061274 H\n0.250000 0.708713 0.265371 H\n0.815351 0.795212 0.116338 H\n0.186055 0.245182 0.161820 H\n0.315351 0.204788 0.883662 H\n0.514136 0.850444 0.670339 H\n0.539310 0.304187 0.179633 H\n0.313945 0.245182 0.161820 H\n0.929426 0.181460 0.394569 H\n0.429426 0.818540 0.605431 H\n0.039310 0.695813 0.820367 H\n0.070574 0.818540 0.605431 H\n0.750000 0.331979 0.046217 H\n0.460690 0.695813 0.820367 H\n0.701853 0.070553 0.636708 H\n0.485864 0.149556 0.329661 H\n0.750000 0.291287 0.734629 H\n0.298147 0.929447 0.363292 H\n0.684255 0.872586 0.960157 C\n0.315745 0.127414 0.039843 C\n0.250000 0.880521 0.278964 C\n0.184255 0.127414 0.039843 C\n0.750000 0.170662 0.112562 C\n0.250000 0.829338 0.887438 C\n0.750000 0.119479 0.721036 C\n0.815745 0.872586 0.960157 C\n0.956548 0.364984 0.751267 N\n0.043452 0.635016 0.248733 N\n0.526907 0.258010 0.331181 N\n0.904074 0.624942 0.440951 N\n0.750000 0.011415 0.938209 N\n0.404074 0.375058 0.559049 N\n0.026907 0.741990 0.668819 N\n0.595926 0.624942 0.440951 N\n0.973093 0.258010 0.331181 N\n0.473093 0.741990 0.668819 N\n0.095926 0.375058 0.559049 N\n0.543452 0.364984 0.751267 N\n0.456548 0.635016 0.248733 N\n0.250000 0.988585 0.061791 N\n0.105509 0.179640 0.546437 O\n0.428350 0.522581 0.113064 O\n0.894491 0.820360 0.453563 O\n0.852656 0.506957 0.397318 O\n0.394491 0.179640 0.546437 O\n0.928350 0.477419 0.886936 O\n0.955895 0.167928 0.774668 O\n0.605509 0.820360 0.453563 O\n0.571650 0.477419 0.886936 O\n0.147344 0.493043 0.602682 O\n0.071650 0.522581 0.113064 O\n0.544105 0.167928 0.774668 O\n0.647344 0.506957 0.397318 O\n0.044105 0.832072 0.225332 O\n0.455895 0.832072 0.225332 O\n0.352656 0.493043 0.602682 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O",
"density": 1.5581490386870922,
"density_atomic": 0.10154000947185213,
"volume": 748.4734381580685,
"volume_molar": 5.930805789090847,
"formula_full": "Co2 H36 C8 N14 O16",
"formula_reduced": "CoH18C4N7O8",
"formula_anonymous": "AB4C7D8E18",
"energy": -444.94742458,
"energy_per_atom": -5.854571376052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -425.62542458,
"band_gap": 2.7884,
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"is_magnetic": false,
"total_magnetization": 0.0161776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.121000Z",
"spacegroup": 11
}
]
}