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{
"id": "mp-1208716",
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"structure_string": "Ta2 Ni22 B8 O40\n1.0\n3.096181 5.285557 0.000000\n-3.096181 5.285557 0.000000\n0.000000 4.449464 21.351613\nTa Ni B O\n2 22 8 40\ndirect\n0.715147 0.284853 0.750000 Ta\n0.284853 0.715147 0.250000 Ta\n0.577930 0.206109 0.608906 Ni\n0.422070 0.793891 0.391094 Ni\n0.793891 0.422070 0.891094 Ni\n0.206109 0.577930 0.108906 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.188385 0.811615 0.750000 Ni\n0.811615 0.188385 0.250000 Ni\n0.680693 0.817505 0.750268 Ni\n0.319307 0.182495 0.249732 Ni\n0.182495 0.319307 0.749732 Ni\n0.817505 0.680693 0.250268 Ni\n0.499629 0.749433 0.999468 Ni\n0.500371 0.250567 0.000532 Ni\n0.250567 0.500371 0.500532 Ni\n0.749433 0.499629 0.499468 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.795555 0.917250 0.893466 Ni\n0.204445 0.082750 0.106534 Ni\n0.082750 0.204445 0.606534 Ni\n0.917250 0.795555 0.393466 Ni\n0.570861 0.694417 0.630158 B\n0.429139 0.305583 0.369842 B\n0.305583 0.429139 0.869842 B\n0.694417 0.570861 0.130158 B\n0.303402 0.931700 0.868329 B\n0.696598 0.068300 0.131671 B\n0.068300 0.696598 0.631671 B\n0.931700 0.303402 0.368329 B\n0.331163 0.959919 0.802170 O\n0.668837 0.040081 0.197830 O\n0.040081 0.668837 0.697830 O\n0.959919 0.331163 0.302170 O\n0.619474 0.243712 0.513680 O\n0.380526 0.756288 0.486320 O\n0.756288 0.380526 0.986320 O\n0.243712 0.619474 0.013680 O\n0.515869 0.801665 0.900094 O\n0.484131 0.198335 0.099906 O\n0.198335 0.484131 0.599906 O\n0.801665 0.515869 0.400094 O\n0.518054 0.299192 0.901037 O\n0.481946 0.700808 0.098963 O\n0.700808 0.481946 0.598963 O\n0.299192 0.518054 0.401037 O\n0.469641 0.934188 0.600269 O\n0.530359 0.065812 0.399731 O\n0.065812 0.530359 0.899731 O\n0.934188 0.469641 0.100269 O\n0.830472 0.966092 0.800032 O\n0.169528 0.033908 0.199968 O\n0.033908 0.169528 0.699968 O\n0.966092 0.830472 0.300032 O\n0.538551 0.182156 0.703389 O\n0.461449 0.817844 0.296611 O\n0.817844 0.461449 0.796611 O\n0.182156 0.538551 0.203389 O\n0.936059 0.965108 0.099923 O\n0.063941 0.034892 0.900077 O\n0.034892 0.063941 0.400077 O\n0.965108 0.936059 0.599923 O\n0.755122 0.880414 0.987396 O\n0.244878 0.119586 0.012604 O\n0.119586 0.244878 0.512604 O\n0.880414 0.755122 0.487396 O\n0.543815 0.657461 0.696986 O\n0.456185 0.342539 0.303014 O\n0.342539 0.456185 0.803014 O\n0.657461 0.543815 0.196986 O\n",
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"elements": [
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"Ni",
"B",
"O"
],
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"density_atomic": 0.10302786723604297,
"volume": 698.840051061561,
"volume_molar": 5.845157161414316,
"formula_full": "Ta2 Ni22 B8 O40",
"formula_reduced": "TaNi11(BO5)4",
"formula_anonymous": "AB4C11D20",
"energy": -538.5116977299999,
"energy_per_atom": -7.4793291351388875,
"energy_above_hull": null,
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"energy_uncorrected": -455.12969773,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:00.517000Z",
"spacegroup": 15
},
{
"id": "mp-1236205",
"created_at": "2022-09-04T14:40:11.888321Z",
"structure_string": "Li1 Al4 Zn2 O8\n1.0\n5.747650 -0.074999 -0.002708\n2.805881 5.268581 -0.144481\n2.849963 1.597981 4.729195\nLi Al Zn O\n1 4 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.140390 0.050722 0.140390 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.859610 0.949278 0.859610 Al\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.263558 0.201440 0.263558 O\n0.269870 0.245873 0.741377 O\n0.279289 0.700287 0.279289 O\n0.741377 0.245873 0.269870 O\n0.258623 0.754127 0.730130 O\n0.720711 0.299713 0.720711 O\n0.730130 0.754127 0.258623 O\n0.736442 0.798560 0.736442 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Al",
"Zn",
"O"
],
"chemical_system": "Al-Li-O-Zn",
"density": 4.2620164982621915,
"density_atomic": 0.10302841578623403,
"volume": 145.5909021363813,
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"formula_full": "Li1 Al4 Zn2 O8",
"formula_reduced": "LiAl4Zn2O8",
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"energy": -96.70243889,
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},
{
"id": "mp-1245700",
"created_at": "2022-09-04T14:43:52.326467Z",
"structure_string": "Mn2 Co1 N2\n1.0\n3.000937 -0.329756 -0.339283\n-1.786046 3.093521 0.000000\n-0.631425 -0.364553 5.683352\nMn Co N\n2 1 2\ndirect\n0.739372 0.369686 0.157170 Mn\n0.260628 0.630314 0.842830 Mn\n0.000000 0.000000 0.500000 Co\n0.491225 0.245613 0.802708 N\n0.508775 0.754387 0.197292 N\n",
"nsites": 5,
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"elements": [
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"Co",
"N"
],
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"density": 6.734595041651739,
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"volume": 48.530276225108615,
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"formula_full": "Mn2 Co1 N2",
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"energy": -42.95543241,
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},
{
"id": "mp-1037342",
"created_at": "2022-09-04T14:44:25.758967Z",
"structure_string": "Mg30 Ti1 Zn1 O32\n1.0\n8.524253 0.000000 0.000000\n0.000000 8.524253 0.000000\n0.000000 0.000000 8.548856\nMg Ti Zn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.250077 0.248672 Mg\n0.000000 0.250077 0.751328 Mg\n0.000000 0.749923 0.248672 Mg\n0.000000 0.749923 0.751328 Mg\n0.500000 0.249928 0.249674 Mg\n0.500000 0.249928 0.750326 Mg\n0.500000 0.750072 0.249674 Mg\n0.500000 0.750072 0.750326 Mg\n0.250077 0.000000 0.248672 Mg\n0.250077 0.000000 0.751328 Mg\n0.249928 0.500000 0.249674 Mg\n0.249928 0.500000 0.750326 Mg\n0.749923 0.000000 0.248672 Mg\n0.749923 0.000000 0.751328 Mg\n0.750072 0.500000 0.249674 Mg\n0.750072 0.500000 0.750326 Mg\n0.249741 0.249741 0.000000 Mg\n0.251575 0.251575 0.500000 Mg\n0.249741 0.750259 0.000000 Mg\n0.251575 0.748425 0.500000 Mg\n0.750259 0.249741 0.000000 Mg\n0.748425 0.251575 0.500000 Mg\n0.750259 0.750259 0.000000 Mg\n0.748425 0.748425 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.254819 0.000000 0.000000 O\n0.253327 0.000000 0.500000 O\n0.250473 0.500000 0.000000 O\n0.250382 0.500000 0.500000 O\n0.745181 0.000000 0.000000 O\n0.746673 0.000000 0.500000 O\n0.749527 0.500000 0.000000 O\n0.749618 0.500000 0.500000 O\n0.249775 0.249775 0.250436 O\n0.249775 0.249775 0.749564 O\n0.249775 0.750225 0.250436 O\n0.249775 0.750225 0.749564 O\n0.750225 0.249775 0.250436 O\n0.750225 0.249775 0.749564 O\n0.750225 0.750225 0.250436 O\n0.750225 0.750225 0.749564 O\n0.000000 0.000000 0.243786 O\n0.000000 0.000000 0.756214 O\n0.000000 0.500000 0.250053 O\n0.000000 0.500000 0.749947 O\n0.500000 0.000000 0.250053 O\n0.500000 0.000000 0.749947 O\n0.500000 0.500000 0.250194 O\n0.500000 0.500000 0.749806 O\n0.000000 0.254819 0.000000 O\n0.000000 0.253327 0.500000 O\n0.000000 0.745181 0.000000 O\n0.000000 0.746673 0.500000 O\n0.500000 0.250473 0.000000 O\n0.500000 0.250382 0.500000 O\n0.500000 0.749527 0.000000 O\n0.500000 0.749618 0.500000 O\n",
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"elements": [
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"Zn",
"O"
],
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"density": 3.6205750898766764,
"density_atomic": 0.1030289585949361,
"volume": 621.184576383223,
"volume_molar": 5.8450952451886575,
"formula_full": "Mg30 Ti1 Zn1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -405.94269024,
"energy_per_atom": -6.342854535,
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"updated_at": "2021-11-28T01:36:36.925000Z",
"spacegroup": 123
},
{
"id": "mp-1213331",
"created_at": "2022-09-04T14:39:41.362324Z",
"structure_string": "Ga8 P8 H36 N8 O36 F4\n1.0\n9.720033 0.000000 0.000000\n0.000000 9.885722 0.000000\n0.000000 0.000000 10.100971\nGa P H N O F\n8 8 36 8 36 4\ndirect\n0.155165 0.521308 0.177552 Ga\n0.344835 0.478692 0.677552 Ga\n0.844835 0.021308 0.322448 Ga\n0.655165 0.978692 0.822448 Ga\n0.398440 0.260973 0.141099 Ga\n0.101560 0.739027 0.641099 Ga\n0.601560 0.760973 0.358901 Ga\n0.898440 0.239027 0.858901 Ga\n0.078929 0.202738 0.142011 P\n0.421071 0.797262 0.642011 P\n0.921071 0.702738 0.357989 P\n0.578929 0.297262 0.857989 P\n0.422487 0.483935 0.363539 P\n0.077513 0.516065 0.863539 P\n0.577513 0.983935 0.136461 P\n0.922487 0.016065 0.636461 P\n0.250394 0.177904 0.749037 H\n0.249606 0.822096 0.249037 H\n0.749606 0.677904 0.750963 H\n0.750394 0.322096 0.250963 H\n0.721567 0.382202 0.094785 H\n0.778433 0.617798 0.594785 H\n0.278433 0.882202 0.405215 H\n0.221567 0.117798 0.905215 H\n0.119607 0.326456 0.549385 H\n0.380393 0.673544 0.049385 H\n0.880393 0.826456 0.950615 H\n0.619607 0.173544 0.450615 H\n0.359155 0.064340 0.815795 H\n0.140845 0.935660 0.315795 H\n0.640845 0.564340 0.684205 H\n0.859155 0.435660 0.184205 H\n0.494839 0.066660 0.493317 H\n0.005161 0.933340 0.993317 H\n0.505161 0.566660 0.006683 H\n0.994839 0.433340 0.506683 H\n0.046659 0.321592 0.392964 H\n0.453341 0.678408 0.892964 H\n0.953341 0.821592 0.107036 H\n0.546659 0.178408 0.607036 H\n0.460393 0.232719 0.469014 H\n0.039607 0.767281 0.969014 H\n0.539607 0.732719 0.030986 H\n0.960393 0.267281 0.530986 H\n0.198973 0.015285 0.771975 H\n0.301027 0.984715 0.271975 H\n0.801027 0.515285 0.728025 H\n0.698973 0.484715 0.228025 H\n0.207774 0.564611 0.489934 H\n0.292226 0.435389 0.989934 H\n0.792226 0.064611 0.010066 H\n0.707774 0.935389 0.510066 H\n0.029661 0.336514 0.494146 N\n0.470339 0.663486 0.994146 N\n0.970339 0.836514 0.005854 N\n0.529661 0.163486 0.505854 N\n0.257133 0.093187 0.811821 N\n0.242867 0.906813 0.311821 N\n0.742867 0.593187 0.688179 N\n0.757133 0.406813 0.188179 N\n0.232769 0.156809 0.130032 O\n0.267231 0.843191 0.630032 O\n0.767231 0.656809 0.369968 O\n0.732769 0.343191 0.869968 O\n0.453883 0.341914 0.301697 O\n0.046117 0.658086 0.801697 O\n0.546117 0.841914 0.198303 O\n0.953883 0.158086 0.698303 O\n0.308577 0.429858 0.087365 O\n0.191423 0.570142 0.587365 O\n0.691423 0.929858 0.412635 O\n0.808577 0.070142 0.912635 O\n0.267452 0.518751 0.342963 O\n0.232548 0.481249 0.842963 O\n0.732548 0.018751 0.157037 O\n0.767452 0.981249 0.657037 O\n0.065342 0.337951 0.218740 O\n0.434658 0.662049 0.718740 O\n0.934658 0.837951 0.281260 O\n0.565342 0.162049 0.781260 O\n0.029765 0.216635 0.996743 O\n0.470235 0.783365 0.496743 O\n0.970235 0.716635 0.503257 O\n0.529765 0.283365 0.003257 O\n0.003019 0.089639 0.216540 O\n0.496981 0.910361 0.716540 O\n0.996981 0.589639 0.283460 O\n0.503019 0.410361 0.783460 O\n0.045690 0.529770 0.012509 O\n0.454310 0.470230 0.512509 O\n0.954310 0.029770 0.487490 O\n0.545690 0.970230 0.987491 O\n0.481918 0.089000 0.203245 O\n0.018082 0.911000 0.703245 O\n0.518082 0.589000 0.296755 O\n0.981918 0.411000 0.796755 O\n0.228427 0.701844 0.137621 F\n0.271573 0.298156 0.637621 F\n0.771573 0.201844 0.362379 F\n0.728427 0.798156 0.862379 F\n",
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],
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"density": 2.74741604647222,
"density_atomic": 0.10302929854633563,
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"formula_full": "Ga8 P8 H36 N8 O36 F4",
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"updated_at": "2021-11-28T01:34:26.628000Z",
"spacegroup": 19
},
{
"id": "mp-653248",
"created_at": "2022-09-04T14:48:01.027812Z",
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"structure_string": "Li80 Ti16 N48\n1.0\n8.452928 0.000000 0.000000\n-2.808694 7.974320 0.000000\n-2.811392 -3.986941 20.733061\nLi Ti N\n80 16 48\ndirect\n0.228526 0.218323 0.745270 Li\n0.062284 0.603581 0.918227 Li\n0.336030 0.797198 0.922134 Li\n0.105806 0.094565 0.922562 Li\n0.342287 0.059800 0.678356 Li\n0.434757 0.708468 0.832723 Li\n0.297668 0.571102 0.648223 Li\n0.579381 0.570122 0.413450 Li\n0.407181 0.949456 0.585537 Li\n0.591384 0.298370 0.661394 Li\n0.364486 0.333240 0.911045 Li\n0.498949 0.982938 0.762394 Li\n0.739867 0.241345 0.758794 Li\n0.683895 0.119828 0.585318 Li\n0.454432 0.446619 0.590197 Li\n0.597709 0.616420 0.920450 Li\n0.702723 0.912405 0.835718 Li\n0.665520 0.398952 0.341630 Li\n0.420553 0.176418 0.823451 Li\n0.695962 0.663772 0.578974 Li\n0.917669 0.164532 0.840333 Li\n0.665288 0.418801 0.843062 Li\n0.775655 0.017178 0.488676 Li\n0.649878 0.898516 0.325988 Li\n0.778716 0.753604 0.753456 Li\n0.917309 0.644198 0.339499 Li\n0.825812 0.330262 0.423066 Li\n0.855853 0.108480 0.676086 Li\n0.741315 0.285899 0.252726 Li\n0.854535 0.840586 0.923001 Li\n0.083697 0.589092 0.425107 Li\n0.828546 0.826522 0.407118 Li\n0.010926 0.476891 0.259276 Li\n0.899514 0.923637 0.583264 Li\n0.807692 0.580777 0.666388 Li\n0.015752 0.252942 0.485610 Li\n0.886007 0.653435 0.838398 Li\n0.785065 0.773993 0.258790 Li\n0.095114 0.358063 0.681472 Li\n0.835631 0.357683 0.917160 Li\n0.988303 0.006491 0.752309 Li\n0.751489 0.514963 0.492821 Li\n0.062310 0.835652 0.667795 Li\n0.250212 0.503934 0.508348 Li\n0.028394 0.995720 0.247034 Li\n0.969251 0.231728 0.985734 Li\n0.977696 0.762626 0.494289 Li\n0.082197 0.059664 0.417100 Li\n0.099386 0.377666 0.165320 Li\n0.149743 0.659215 0.087217 Li\n0.189386 0.442144 0.343793 Li\n0.964756 0.505562 0.746469 Li\n0.407616 0.909550 0.090856 Li\n0.238089 0.724946 0.736993 Li\n0.159587 0.702675 0.579362 Li\n0.231980 0.965922 0.494142 Li\n0.144332 0.912159 0.336935 Li\n0.230065 0.260191 0.251484 Li\n0.429355 0.680213 0.345063 Li\n0.348265 0.588322 0.152869 Li\n0.321394 0.336068 0.419084 Li\n0.084855 0.844939 0.158549 Li\n0.391893 0.163787 0.332997 Li\n0.586031 0.834830 0.175685 Li\n0.445769 0.417521 0.086399 Li\n0.330386 0.085308 0.175415 Li\n0.250024 0.968806 0.997914 Li\n0.518532 0.776589 0.006185 Li\n0.306098 0.830470 0.408020 Li\n0.580102 0.066633 0.403745 Li\n0.471446 0.247252 0.999716 Li\n0.565609 0.296998 0.161851 Li\n0.516412 0.030842 0.253238 Li\n0.655382 0.673013 0.083511 Li\n0.726936 0.492055 0.995556 Li\n0.901805 0.891424 0.079143 Li\n0.633920 0.154304 0.071066 Li\n0.900943 0.390202 0.069617 Li\n0.764316 0.004580 0.006059 Li\n0.986982 0.731074 0.001987 Li\n0.169623 0.905629 0.832156 Ti\n0.169108 0.430636 0.831107 Ti\n0.508122 0.237883 0.500950 Ti\n0.492407 0.494860 0.743888 Ti\n0.506002 0.762749 0.499418 Ti\n0.588710 0.832436 0.664697 Ti\n0.582467 0.078789 0.914883 Ti\n0.838755 0.572996 0.167003 Ti\n0.837424 0.097137 0.165402 Ti\n0.921953 0.171470 0.332086 Ti\n0.258267 0.752303 0.248117 Ti\n0.922383 0.415073 0.580978 Ti\n0.181558 0.176371 0.586789 Ti\n0.163236 0.165774 0.079569 Ti\n0.255236 0.500034 0.997710 Ti\n0.509581 0.504907 0.251282 Ti\n0.164895 0.662671 0.829969 N\n0.336643 0.333074 0.665958 N\n0.335851 0.065682 0.908316 N\n0.111380 0.356253 0.912633 N\n0.398762 0.425258 0.821117 N\n0.663601 0.155358 0.840194 N\n0.654887 0.647807 0.326328 N\n0.676339 0.397341 0.576486 N\n0.438183 0.690613 0.582084 N\n0.503198 0.730101 0.739824 N\n0.591627 0.857080 0.917606 N\n0.589727 0.058390 0.669584 N\n0.725847 0.232157 0.991474 N\n0.712760 0.490186 0.747495 N\n0.825033 0.589354 0.919827 N\n0.727332 0.757402 0.497685 N\n0.814243 0.837624 0.666393 N\n0.996729 0.496588 0.508476 N\n0.009873 0.732620 0.240836 N\n0.949425 0.188296 0.583937 N\n0.774829 0.023845 0.246321 N\n0.838391 0.086389 0.405238 N\n0.950177 0.917477 0.835083 N\n0.919953 0.397601 0.337051 N\n0.058270 0.573113 0.656599 N\n0.071747 0.822472 0.415725 N\n0.069607 0.095890 0.159640 N\n0.238189 0.980893 0.756053 N\n0.165208 0.951455 0.587549 N\n0.012371 0.274164 0.760600 N\n0.149395 0.172779 0.333687 N\n0.331180 0.830643 0.173949 N\n0.017516 0.012621 0.006762 N\n0.172376 0.404684 0.074568 N\n0.277100 0.248923 0.510764 N\n0.275193 0.522208 0.249372 N\n0.252252 0.724512 0.003951 N\n0.400252 0.904999 0.323107 N\n0.494810 0.275382 0.252056 N\n0.386697 0.157079 0.082700 N\n0.568134 0.315808 0.426389 N\n0.352529 0.602733 0.428544 N\n0.507461 0.003195 0.499042 N\n0.480715 0.505789 0.000773 N\n0.606524 0.577909 0.173119 N\n0.900217 0.648361 0.092342 N\n0.682439 0.938181 0.095433 N\n0.834674 0.333940 0.165334 N\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Li",
"Ti",
"N"
],
"chemical_system": "Li-N-Ti",
"density": 2.368619669437212,
"density_atomic": 0.10303819387478384,
"volume": 1397.540024575689,
"volume_molar": 5.844571351200457,
"formula_full": "Li80 Ti16 N48",
"formula_reduced": "Li5TiN3",
"formula_anonymous": "AB3C5",
"energy": -821.94965972,
"energy_per_atom": -5.707983748055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.62165972,
"band_gap": 1.5392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.179000Z",
"spacegroup": 1
},
{
"id": "mp-867515",
"created_at": "2022-09-04T14:44:13.170321Z",
"structure_string": "Na2 Co2 O4\n1.0\n1.456867 -2.523367 0.000000\n1.456867 2.523367 0.000000\n0.000000 0.000000 10.559838\nNa Co O\n2 2 4\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.405393 O\n0.666667 0.333333 0.594607 O\n0.666667 0.333333 0.905393 O\n0.333333 0.666667 0.094607 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.873020279459107,
"density_atomic": 0.1030391839341645,
"volume": 77.64036645623564,
"volume_molar": 5.844515193217918,
"formula_full": "Na2 Co2 O4",
"formula_reduced": "NaCoO2",
"formula_anonymous": "ABC2",
"energy": -49.11048471,
"energy_per_atom": -6.13881058875,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -43.08648471,
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"total_magnetization": 0.000148,
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"updated_at": "2021-11-28T01:36:33.164000Z",
"spacegroup": 194
}
]
}