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{
"id": "mp-731661",
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{
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{
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{
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"structure_string": "Pu1 Rh3\n1.0\n4.007394 0.000000 0.000000\n0.000000 4.007394 0.000000\n0.000000 0.000000 4.007394\nPu Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
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"structure_string": "Y2 Mg12 Cd2\n1.0\n5.125870 0.000000 0.000000\n0.000000 6.582703 0.000000\n0.000000 0.000000 11.411883\nY Mg Cd\n2 12 2\ndirect\n0.000000 0.500000 0.330444 Y\n0.000000 0.000000 0.830444 Y\n0.000000 0.253213 0.081159 Mg\n0.000000 0.746787 0.081159 Mg\n0.000000 0.000000 0.336127 Mg\n0.500000 0.755493 0.419171 Mg\n0.500000 0.244507 0.419171 Mg\n0.500000 0.000000 0.167110 Mg\n0.000000 0.753213 0.581159 Mg\n0.000000 0.246787 0.581159 Mg\n0.000000 0.500000 0.836127 Mg\n0.500000 0.255493 0.919171 Mg\n0.500000 0.744507 0.919171 Mg\n0.500000 0.500000 0.667110 Mg\n0.500000 0.500000 0.165660 Cd\n0.500000 0.000000 0.665660 Cd\n",
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{
"id": "mp-1239182",
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"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.457664 0.000000 0.000000\n-0.004435 7.634808 0.000000\n-0.999688 -1.749603 12.580356\nTa Cr Ag S\n2 6 4 16\ndirect\n0.146481 0.705657 0.295687 Ta\n0.774626 0.110262 0.997819 Ta\n0.844308 0.297335 0.705324 Cr\n0.248579 0.885867 0.994447 Cr\n0.651408 0.442575 0.292447 Cr\n0.359069 0.551968 0.713155 Cr\n0.630265 0.946589 0.289214 Cr\n0.377381 0.058360 0.707822 Cr\n0.872795 0.794361 0.693386 Ag\n0.105345 0.202760 0.299529 Ag\n0.739138 0.623819 0.998665 Ag\n0.257032 0.375344 0.998336 Ag\n0.864902 0.327407 0.880892 S\n0.124294 0.677173 0.113121 S\n0.916805 0.860207 0.896419 S\n0.101040 0.134734 0.098645 S\n0.758036 0.210526 0.366955 S\n0.240866 0.789993 0.644997 S\n0.814064 0.715757 0.358534 S\n0.180311 0.290037 0.654981 S\n0.678223 0.052779 0.629455 S\n0.317979 0.959119 0.371024 S\n0.666530 0.513812 0.642062 S\n0.326473 0.476557 0.359026 S\n0.577842 0.926653 0.104698 S\n0.416748 0.075998 0.889792 S\n0.638236 0.375576 0.114473 S\n0.371222 0.618776 0.889094 S\n",
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{
"id": "mp-1105327",
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"structure_string": "Cr10 Si6 C2\n1.0\n6.930858 0.000000 0.000000\n-3.465429 6.002299 0.000000\n0.000000 0.000000 4.818418\nCr Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Cr\n0.333333 0.666667 0.000000 Cr\n0.333333 0.666667 0.500000 Cr\n0.666667 0.333333 0.500000 Cr\n0.770283 0.770283 0.750000 Cr\n0.229717 0.000000 0.750000 Cr\n0.000000 0.229717 0.750000 Cr\n0.229717 0.229717 0.250000 Cr\n0.770283 0.000000 0.250000 Cr\n0.000000 0.770283 0.250000 Cr\n0.405685 0.405685 0.750000 Si\n0.594315 0.000000 0.750000 Si\n0.000000 0.594315 0.750000 Si\n0.594315 0.594315 0.250000 Si\n0.405685 0.000000 0.250000 Si\n0.000000 0.405685 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Nb24 Fe24 Si24\n1.0\n-4.896821 0.000000 0.000000\n0.000000 0.000000 -12.785022\n0.000000 -15.517980 0.000000\nNb Fe Si\n24 24 24\ndirect\n0.000000 0.974781 0.304781 Nb\n0.500000 0.474781 0.695219 Nb\n0.000000 0.295792 0.100692 Nb\n0.500000 0.795792 0.899308 Nb\n0.000000 0.769447 0.461350 Nb\n0.500000 0.269447 0.538650 Nb\n0.000000 0.483569 0.978950 Nb\n0.500000 0.983569 0.021050 Nb\n0.000000 0.412372 0.580191 Nb\n0.500000 0.912372 0.419810 Nb\n0.000000 0.796933 0.791143 Nb\n0.500000 0.296933 0.208857 Nb\n0.000000 0.408587 0.802518 Nb\n0.500000 0.908587 0.197482 Nb\n0.000000 0.110124 0.992748 Nb\n0.500000 0.610124 0.007252 Nb\n0.000000 0.137246 0.596299 Nb\n0.500000 0.637246 0.403701 Nb\n0.000000 0.178517 0.811634 Nb\n0.500000 0.678517 0.188366 Nb\n0.000000 0.204094 0.292250 Nb\n0.500000 0.704094 0.707750 Nb\n0.000000 0.602097 0.287319 Nb\n0.500000 0.102097 0.712681 Nb\n0.750537 0.611368 0.571569 Fe\n0.749463 0.111368 0.428431 Fe\n0.250537 0.111368 0.428431 Fe\n0.249463 0.611368 0.571569 Fe\n0.748503 0.991238 0.856534 Fe\n0.751497 0.491238 0.143466 Fe\n0.248503 0.491238 0.143466 Fe\n0.251497 0.991238 0.856534 Fe\n0.747352 0.910293 0.611391 Fe\n0.752648 0.410293 0.388609 Fe\n0.247352 0.410293 0.388609 Fe\n0.252648 0.910293 0.611391 Fe\n0.751669 0.608178 0.839957 Fe\n0.748331 0.108178 0.160043 Fe\n0.251669 0.108178 0.160043 Fe\n0.248331 0.608178 0.839957 Fe\n0.000000 0.794402 0.190977 Fe\n0.500000 0.294402 0.809023 Fe\n0.760359 0.297483 0.940026 Fe\n0.739641 0.797483 0.059974 Fe\n0.260359 0.797483 0.059974 Fe\n0.239641 0.297483 0.940026 Fe\n0.000000 0.700692 0.950711 Fe\n0.500000 0.200692 0.049289 Fe\n0.747642 0.785309 0.313086 Si\n0.752358 0.285309 0.686914 Si\n0.247642 0.285309 0.686914 Si\n0.252358 0.785309 0.313086 Si\n0.000000 0.641468 0.103649 Si\n0.500000 0.141468 0.896351 Si\n0.000000 0.555736 0.451848 Si\n0.500000 0.055736 0.548152 Si\n0.000000 0.578890 0.704528 Si\n0.500000 0.078890 0.295472 Si\n0.000000 0.891842 0.953033 Si\n0.500000 0.391842 0.046967 Si\n0.000000 0.973653 0.484712 Si\n0.500000 0.473653 0.515288 Si\n0.000000 0.399839 0.249783 Si\n0.500000 0.899839 0.750217 Si\n0.000000 0.266189 0.458405 Si\n0.500000 0.766189 0.541595 Si\n0.000000 0.955701 0.118552 Si\n0.500000 0.455701 0.881448 Si\n0.000000 0.750958 0.629257 Si\n0.500000 0.250958 0.370743 Si\n0.000000 0.998832 0.724838 Si\n0.500000 0.498832 0.275162 Si\n",
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{
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{
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"spacegroup": 123
},
{
"id": "mp-685797",
"created_at": "2022-09-04T14:42:56.815275Z",
"structure_string": "Li24 Ti36 O80\n1.0\n5.180361 0.004557 2.993874\n1.731084 4.882572 2.993874\n-0.031318 -0.022145 59.931581\nLi Ti O\n24 36 80\ndirect\n0.007740 0.007740 0.998659 Li\n0.250658 0.250658 0.023911 Li\n0.014529 0.014529 0.095965 Li\n0.253604 0.253604 0.123869 Li\n0.003276 0.003276 0.199041 Li\n0.250600 0.250600 0.224811 Li\n0.636203 0.636203 0.108946 Li\n0.000335 0.000335 0.299915 Li\n0.249872 0.249872 0.325023 Li\n0.000081 0.000081 0.399981 Li\n0.249919 0.249919 0.425019 Li\n0.999400 0.999400 0.600189 Li\n0.249665 0.249665 0.525085 Li\n0.000128 0.000128 0.499977 Li\n0.246724 0.246724 0.625959 Li\n0.996396 0.996396 0.701131 Li\n0.999342 0.999342 0.801089 Li\n0.235471 0.235471 0.729035 Li\n0.613797 0.613797 0.716054 Li\n0.242260 0.242260 0.826341 Li\n0.001603 0.001603 0.901048 Li\n0.248397 0.248397 0.923952 Li\n0.623774 0.623774 0.862966 Li\n0.626226 0.626226 0.962034 Li\n0.118613 0.624165 0.063422 Ti\n0.624165 0.118613 0.063422 Ti\n0.624960 0.624960 0.009356 Ti\n0.626153 0.626153 0.062399 Ti\n0.137763 0.626716 0.160896 Ti\n0.626716 0.137763 0.160896 Ti\n0.626577 0.626577 0.160912 Ti\n0.125912 0.625265 0.262355 Ti\n0.625265 0.125912 0.262355 Ti\n0.628872 0.628872 0.211341 Ti\n0.625251 0.625251 0.262358 Ti\n0.125058 0.625011 0.362490 Ti\n0.625011 0.125058 0.362490 Ti\n0.625100 0.625100 0.312473 Ti\n0.625015 0.625015 0.362490 Ti\n0.124942 0.624989 0.462510 Ti\n0.624989 0.124942 0.462510 Ti\n0.625000 0.625000 0.412500 Ti\n0.624985 0.624985 0.462510 Ti\n0.124088 0.624735 0.562645 Ti\n0.624735 0.124088 0.562645 Ti\n0.624900 0.624900 0.512527 Ti\n0.624749 0.624749 0.562642 Ti\n0.112237 0.623284 0.664104 Ti\n0.623284 0.112237 0.664104 Ti\n0.621128 0.621128 0.613659 Ti\n0.623423 0.623423 0.664088 Ti\n0.131387 0.625835 0.761578 Ti\n0.625835 0.131387 0.761578 Ti\n0.623847 0.623847 0.762601 Ti\n0.115321 0.616973 0.863415 Ti\n0.616973 0.115321 0.863415 Ti\n0.625040 0.625040 0.815644 Ti\n0.134679 0.633027 0.961585 Ti\n0.633027 0.134679 0.961585 Ti\n0.625000 0.625000 0.912500 Ti\n0.385657 0.385657 0.039929 O\n0.382220 0.827172 0.041004 O\n0.382655 0.382655 0.084982 O\n0.827172 0.382220 0.041004 O\n0.369550 0.369550 0.142182 O\n0.412538 0.874276 0.084365 O\n0.386794 0.386794 0.183959 O\n0.369428 0.838892 0.142186 O\n0.874276 0.412538 0.084365 O\n0.861579 0.861579 0.041719 O\n0.871886 0.871886 0.084531 O\n0.838892 0.369428 0.142186 O\n0.388177 0.388177 0.238747 O\n0.415887 0.858587 0.186729 O\n0.387827 0.836386 0.238765 O\n0.858587 0.415887 0.186729 O\n0.387473 0.387473 0.283783 O\n0.861193 0.861193 0.141613 O\n0.858276 0.858276 0.186735 O\n0.836386 0.387827 0.238765 O\n0.387648 0.387648 0.338746 O\n0.412911 0.862729 0.286197 O\n0.387276 0.837396 0.338770 O\n0.862729 0.412911 0.286197 O\n0.862370 0.862370 0.241265 O\n0.387582 0.387582 0.383750 O\n0.837396 0.387276 0.338770 O\n0.862366 0.862366 0.286218 O\n0.412484 0.862715 0.386242 O\n0.387650 0.387650 0.438736 O\n0.862715 0.412484 0.386242 O\n0.862387 0.862387 0.341258 O\n0.387613 0.387613 0.483742 O\n0.387285 0.837516 0.438758 O\n0.862350 0.862350 0.386264 O\n0.837516 0.387285 0.438758 O\n0.412604 0.862724 0.486230 O\n0.387634 0.387634 0.538782 O\n0.862724 0.412604 0.486230 O\n0.862418 0.862418 0.441250 O\n0.387271 0.837089 0.538803 O\n0.387630 0.387630 0.583735 O\n0.862352 0.862352 0.486254 O\n0.837089 0.387271 0.538803 O\n0.391724 0.391724 0.638265 O\n0.413614 0.862173 0.586235 O\n0.388807 0.388807 0.683387 O\n0.862173 0.413614 0.586235 O\n0.862527 0.862527 0.541217 O\n0.391413 0.834113 0.638271 O\n0.861823 0.861823 0.586253 O\n0.834113 0.391413 0.638271 O\n0.411108 0.880572 0.682814 O\n0.378114 0.378114 0.740469 O\n0.863206 0.863206 0.641041 O\n0.880572 0.411108 0.682814 O\n0.388421 0.388421 0.783281 O\n0.375724 0.837462 0.740635 O\n0.837462 0.375724 0.740635 O\n0.880450 0.880450 0.682818 O\n0.422828 0.867780 0.783996 O\n0.390919 0.390919 0.837615 O\n0.867780 0.422828 0.783996 O\n0.380488 0.380488 0.882534 O\n0.384287 0.843764 0.836304 O\n0.867345 0.867345 0.740018 O\n0.864343 0.864343 0.785071 O\n0.843764 0.384287 0.836304 O\n0.414600 0.874319 0.887170 O\n0.386830 0.386830 0.938387 O\n0.874319 0.414600 0.887170 O\n0.876060 0.876060 0.841386 O\n0.373940 0.373940 0.983614 O\n0.375681 0.835400 0.937830 O\n0.863170 0.863170 0.886613 O\n0.835400 0.375681 0.937830 O\n0.406236 0.865713 0.988696 O\n0.865713 0.406236 0.988696 O\n0.869512 0.869512 0.942466 O\n0.859081 0.859081 0.987385 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.471748982333095,
"density_atomic": 0.09234268934663102,
"volume": 1516.0918638017517,
"volume_molar": 6.5215132920749275,
"formula_full": "Li24 Ti36 O80",
"formula_reduced": "Li6Ti9O20",
"formula_anonymous": "A6B9C20",
"energy": -1174.88280708,
"energy_per_atom": -8.392020050571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1119.92280708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0323869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.080000Z",
"spacegroup": 12
},
{
"id": "mp-1028313",
"created_at": "2022-09-04T14:42:56.858129Z",
"structure_string": "Li1 Mg14 V1\n1.0\n6.343742 0.000000 0.000000\n-3.171871 5.493841 0.000000\n-0.000000 0.000000 10.101425\nLi Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.168453 0.834226 0.125000 Mg\n0.169120 0.834559 0.625000 Mg\n0.665774 0.331547 0.125000 Mg\n0.665441 0.330880 0.625000 Mg\n0.665774 0.834226 0.125000 Mg\n0.665441 0.834559 0.625000 Mg\n0.329201 0.170799 0.372192 Mg\n0.329201 0.170799 0.877808 Mg\n0.329201 0.658403 0.372192 Mg\n0.329201 0.658403 0.877808 Mg\n0.841597 0.170799 0.372192 Mg\n0.841597 0.170799 0.877808 Mg\n0.833333 0.666667 0.375329 Mg\n0.833333 0.666667 0.874671 Mg\n0.166667 0.333333 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"V"
],
"chemical_system": "Li-Mg-V",
"density": 1.8779944425420019,
"density_atomic": 0.04544810094983809,
"volume": 352.0499133211198,
"volume_molar": 13.25058832853489,
"formula_full": "Li1 Mg14 V1",
"formula_reduced": "LiMg14V",
"formula_anonymous": "ABC14",
"energy": -32.16979189,
"energy_per_atom": -2.010611993125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.16979189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9895481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.519000Z",
"spacegroup": 187
}
]
}