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{
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{
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"structure_string": "Li4 Cr3 C6 O18\n1.0\n4.708741 0.000000 0.000000\n-2.336554 5.598861 0.000000\n-0.007611 -2.397963 11.840120\nLi Cr C O\n4 3 6 18\ndirect\n0.242530 0.498246 0.928640 Li\n0.399280 0.807002 0.387494 Li\n0.600720 0.192998 0.612506 Li\n0.757470 0.501754 0.071360 Li\n0.335134 0.672002 0.668195 Cr\n0.664866 0.327998 0.331805 Cr\n0.000000 0.000000 0.000000 Cr\n0.119626 0.245360 0.470338 C\n0.456001 0.903598 0.137220 C\n0.218261 0.428990 0.198901 C\n0.781739 0.571010 0.801099 C\n0.543999 0.096402 0.862780 C\n0.880374 0.754640 0.529662 C\n0.722018 0.894709 0.127136 O\n0.613137 0.774964 0.537710 O\n0.399811 0.498912 0.291771 O\n0.311798 0.375023 0.102968 O\n0.056640 0.347647 0.565826 O\n0.391394 0.008961 0.233302 O\n0.915149 0.154476 0.385668 O\n0.240917 0.800291 0.054043 O\n0.060221 0.573385 0.793519 O\n0.939779 0.426615 0.206481 O\n0.759083 0.199709 0.945957 O\n0.084851 0.845524 0.614332 O\n0.608606 0.991039 0.766698 O\n0.943360 0.652353 0.434174 O\n0.688202 0.624977 0.897032 O\n0.600189 0.501088 0.708229 O\n0.386863 0.225036 0.462290 O\n0.277982 0.105291 0.872864 O\n",
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{
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"created_at": "2022-09-04T14:48:25.851256Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n-6.475615 0.000000 0.000000\n-0.006740 -7.691090 0.000000\n1.238038 1.893911 12.650600\nTi Cr Ag S\n4 4 4 16\ndirect\n0.851320 0.296114 0.712062 Ti\n0.152389 0.711241 0.292622 Ti\n0.222386 0.901425 0.001731 Ti\n0.635017 0.438711 0.282765 Ti\n0.756784 0.109908 0.997863 Cr\n0.358665 0.554758 0.716718 Cr\n0.613650 0.944308 0.280713 Cr\n0.366266 0.050208 0.713396 Cr\n0.895789 0.802490 0.697158 Ag\n0.122302 0.191103 0.300526 Ag\n0.745432 0.625836 0.995548 Ag\n0.251561 0.374123 0.998190 Ag\n0.875529 0.324043 0.889228 S\n0.141801 0.680308 0.115540 S\n0.907805 0.866095 0.898795 S\n0.086766 0.142974 0.099481 S\n0.766750 0.211270 0.358753 S\n0.249891 0.781897 0.640901 S\n0.807447 0.712884 0.339467 S\n0.191338 0.289707 0.658355 S\n0.670878 0.045539 0.639423 S\n0.328528 0.954192 0.376729 S\n0.672181 0.527768 0.654217 S\n0.320613 0.478375 0.355322 S\n0.594641 0.922699 0.100916 S\n0.421100 0.071021 0.891437 S\n0.625289 0.374668 0.104980 S\n0.367883 0.616334 0.887166 S\n",
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{
"id": "mp-1198295",
"created_at": "2022-09-04T14:48:25.870562Z",
"structure_string": "K6 Na14 Tl18 Zn1\n1.0\n10.817551 0.000000 0.000000\n0.000000 10.817551 0.000000\n0.000000 0.000000 10.817551\nK Na Tl Zn\n6 14 18 1\ndirect\n0.000000 0.188391 0.500000 K\n0.000000 0.811609 0.500000 K\n0.500000 0.000000 0.188391 K\n0.500000 0.000000 0.811609 K\n0.188391 0.500000 0.000000 K\n0.811609 0.500000 0.000000 K\n0.719905 0.280095 0.280095 Na\n0.280095 0.280095 0.719905 Na\n0.280095 0.719905 0.280095 Na\n0.719905 0.719905 0.719905 Na\n0.280095 0.719905 0.719905 Na\n0.719905 0.719905 0.280095 Na\n0.719905 0.280095 0.719905 Na\n0.280095 0.280095 0.280095 Na\n0.500000 0.330036 0.000000 Na\n0.500000 0.669964 0.000000 Na\n0.000000 0.500000 0.330036 Na\n0.000000 0.500000 0.669964 Na\n0.330036 0.000000 0.500000 Na\n0.669964 0.000000 0.500000 Na\n0.500000 0.279917 0.500000 Tl\n0.500000 0.720083 0.500000 Tl\n0.500000 0.500000 0.279917 Tl\n0.500000 0.500000 0.720083 Tl\n0.279917 0.500000 0.500000 Tl\n0.720083 0.500000 0.500000 Tl\n0.846105 0.000000 0.252185 Tl\n0.153895 0.000000 0.747815 Tl\n0.153895 0.000000 0.252185 Tl\n0.846105 0.000000 0.747815 Tl\n0.252185 0.846105 0.000000 Tl\n0.747815 0.153895 0.000000 Tl\n0.252185 0.153895 0.000000 Tl\n0.747815 0.846105 0.000000 Tl\n0.000000 0.252185 0.846105 Tl\n0.000000 0.747815 0.153895 Tl\n0.000000 0.252185 0.153895 Tl\n0.000000 0.747815 0.846105 Tl\n0.000000 0.000000 0.000000 Zn\n",
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{
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{
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{
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"id": "mp-1639812",
"created_at": "2022-09-04T14:48:25.922880Z",
"structure_string": "Li12 V10 Sb2 O24\n1.0\n-2.750232 -4.668609 -0.482567\n-7.817304 4.604738 0.000863\n4.818038 -0.760519 -10.266054\nLi V Sb O\n12 10 2 24\ndirect\n0.115569 0.357240 0.712443 Li\n0.615380 0.857508 0.712738 Li\n0.384667 0.144679 0.287544 Li\n0.884766 0.644644 0.287204 Li\n0.889130 0.310860 0.285894 Li\n0.389473 0.809841 0.286169 Li\n0.611080 0.525113 0.714111 Li\n0.110685 0.023733 0.713806 Li\n0.885885 0.973870 0.284744 Li\n0.386357 0.473894 0.284222 Li\n0.614313 0.189143 0.715212 Li\n0.113782 0.689744 0.715770 Li\n0.750175 0.248082 0.500047 V\n0.499762 0.158954 0.000021 V\n0.999887 0.658984 0.000113 V\n0.499885 0.840707 0.000321 V\n0.999751 0.340450 0.999741 V\n0.250077 0.746811 0.499969 V\n0.750146 0.588626 0.499986 V\n0.250086 0.088768 0.499974 V\n0.750081 0.914147 0.499972 V\n0.250193 0.414042 0.499979 V\n0.499693 0.499857 0.999625 Sb\n0.999919 0.000212 0.000306 Sb\n0.064444 0.186548 0.385734 O\n0.563090 0.686471 0.386427 O\n0.435772 0.300875 0.614252 O\n0.937100 0.800101 0.613529 O\n0.167927 0.448009 0.893351 O\n0.668297 0.947944 0.893858 O\n0.331696 0.054654 0.106695 O\n0.831286 0.554211 0.106184 O\n0.856045 0.213162 0.102249 O\n0.356060 0.712758 0.102248 O\n0.643665 0.610906 0.897794 O\n0.143618 0.110469 0.897778 O\n0.857337 0.887813 0.101693 O\n0.357007 0.387700 0.101123 O\n0.642308 0.286071 0.898321 O\n0.142646 0.786474 0.898927 O\n0.920998 0.470978 0.608746 O\n0.421871 0.970396 0.607738 O\n0.579355 0.362185 0.391257 O\n0.078336 0.862590 0.392197 O\n0.932008 0.146179 0.612112 O\n0.433657 0.645810 0.612038 O\n0.568198 0.034079 0.387919 O\n0.066582 0.533705 0.387921 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"V",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-V",
"density": 3.9536164163781584,
"density_atomic": 0.09365935573668,
"volume": 512.495517638946,
"volume_molar": 6.429833637689158,
"formula_full": "Li12 V10 Sb2 O24",
"formula_reduced": "Li6V5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -351.98597182,
"energy_per_atom": -7.3330410795833325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.49797182,
"band_gap": 0.0207999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0136996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:12.350000Z",
"spacegroup": 5
},
{
"id": "mp-1247089",
"created_at": "2022-09-04T14:48:25.942075Z",
"structure_string": "Mg2 Mn2 W2 S8\n1.0\n5.951095 -0.002213 3.431785\n1.839552 6.140431 3.677111\n-0.298034 0.090449 7.378917\nMg Mn W S\n2 2 2 8\ndirect\n0.861784 0.886935 0.885784 Mg\n0.104437 0.147151 0.146214 Mg\n0.511636 0.497813 0.978689 Mn\n0.512699 0.976869 0.497156 Mn\n0.450159 0.501355 0.501166 W\n0.047846 0.501243 0.501039 W\n0.770874 0.725865 0.726086 S\n0.261478 0.228831 0.748655 S\n0.261265 0.749033 0.228879 S\n0.694093 0.275159 0.275970 S\n0.745906 0.289554 0.718940 S\n0.275478 0.726348 0.726590 S\n0.255889 0.275335 0.276005 S\n0.746462 0.718504 0.288828 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"W",
"S"
],
"chemical_system": "Mg-Mn-S-W",
"density": 4.733909148052525,
"density_atomic": 0.050993079667822086,
"volume": 274.54705797724847,
"volume_molar": 11.809721631306223,
"formula_full": "Mg2 Mn2 W2 S8",
"formula_reduced": "MgMnWS4",
"formula_anonymous": "ABCD4",
"energy": -94.26736691,
"energy_per_atom": -6.733383350714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.24336691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.3773577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.953000Z",
"spacegroup": 44
},
{
"id": "mp-1303020",
"created_at": "2022-09-04T14:48:25.976256Z",
"structure_string": "Li4 Mn6 Te2 O16\n1.0\n-0.002901 -3.419367 4.835799\n6.287001 0.001201 -0.003215\n-0.001964 7.333434 5.185852\nLi Mn Te O\n4 6 2 16\ndirect\n0.000437 0.291796 0.131245 Li\n0.499211 0.792292 0.630897 Li\n0.999469 0.707614 0.869147 Li\n0.500715 0.208292 0.368753 Li\n0.500246 0.000064 0.999977 Mn\n0.750028 0.748909 0.251203 Mn\n0.249868 0.251130 0.748960 Mn\n0.000550 0.500131 0.499690 Mn\n0.250055 0.750854 0.248832 Mn\n0.749840 0.249067 0.751049 Mn\n0.999935 0.000175 0.499922 Te\n0.499968 0.499880 0.000110 Te\n0.000684 0.554237 0.259909 O\n0.499190 0.054261 0.759876 O\n0.999301 0.445902 0.740166 O\n0.500787 0.945756 0.240132 O\n0.228177 0.777174 0.497552 O\n0.729305 0.277915 0.997860 O\n0.770965 0.777707 0.498654 O\n0.272068 0.276578 0.998674 O\n0.998933 0.981439 0.275587 O\n0.499234 0.481192 0.775751 O\n0.000969 0.018760 0.724275 O\n0.500652 0.518462 0.224427 O\n0.229041 0.222465 0.501230 O\n0.727849 0.723100 0.001520 O\n0.771807 0.223039 0.502295 O\n0.270716 0.721810 0.002306 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Te",
"O"
],
"chemical_system": "Li-Mn-O-Te",
"density": 4.312640250321716,
"density_atomic": 0.08372227205757121,
"volume": 334.43908427074143,
"volume_molar": 7.192997289728239,
"formula_full": "Li4 Mn6 Te2 O16",
"formula_reduced": "Li2Mn3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -203.90878583,
"energy_per_atom": -7.282456636785715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -182.90878583,
"band_gap": 0.649,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:12.943000Z",
"spacegroup": 12
},
{
"id": "mp-1225567",
"created_at": "2022-09-04T14:48:25.980469Z",
"structure_string": "Dy1 Tl2 In1 S4\n1.0\n-3.969724 3.969724 3.437021\n3.969724 -3.969724 3.437021\n3.969724 3.969724 -3.437021\nDy Tl In S\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.592540 0.935689 0.000000 S\n0.935689 0.592540 0.000000 S\n0.064311 0.064311 0.656851 S\n0.407460 0.407460 0.343149 S\n",
"nsites": 8,
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"elements": [
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"Tl",
"In",
"S"
],
"chemical_system": "Dy-In-S-Tl",
"density": 6.241579627747869,
"density_atomic": 0.036925567968189944,
"volume": 216.6520500616731,
"volume_molar": 16.30886426767453,
"formula_full": "Dy1 Tl2 In1 S4",
"formula_reduced": "DyTl2InS4",
"formula_anonymous": "ABC2D4",
"energy": -37.68570684,
"energy_per_atom": -4.710713355,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -35.67370684,
"band_gap": 1.1655000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0001627,
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"updated_at": "2021-11-28T01:39:13.644000Z",
"spacegroup": 121
}
]
}