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{
"id": "mp-676117",
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"structure_string": "Li4 Cu2 Ge2\n1.0\n4.216425 0.000000 0.000000\n0.000000 4.283666 0.000000\n0.000000 0.000000 5.823428\nLi Cu Ge\n4 2 2\ndirect\n0.500000 0.782622 0.187503 Li\n0.000000 0.217378 0.687503 Li\n0.500000 0.285665 0.937595 Li\n0.000000 0.714335 0.437595 Li\n0.500000 0.272488 0.436211 Cu\n0.000000 0.727512 0.936211 Cu\n0.000000 0.228303 0.188691 Ge\n0.500000 0.771697 0.688691 Ge\n",
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{
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{
"id": "mp-1177443",
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"structure_string": "Li4 Fe2 Cu3 Sn3 O16\n1.0\n3.051526 5.218098 0.000000\n-3.051526 5.218098 0.000000\n0.000000 0.063167 9.645059\nLi Fe Cu Sn O\n4 2 3 3 16\ndirect\n0.325836 0.325836 0.114936 Li\n0.018673 0.018673 0.009395 Li\n0.013774 0.013774 0.497760 Li\n0.662401 0.662401 0.602384 Li\n0.331341 0.331341 0.502317 Fe\n0.661854 0.661854 0.013549 Fe\n0.169509 0.169509 0.784214 Cu\n0.828606 0.340017 0.286585 Cu\n0.340017 0.828606 0.286585 Cu\n0.659585 0.169404 0.785498 Sn\n0.169404 0.659585 0.785498 Sn\n0.829976 0.829976 0.286608 Sn\n0.674629 0.164483 0.405395 O\n0.481942 0.481942 0.654681 O\n0.326529 0.326529 0.900346 O\n0.006654 0.006654 0.685170 O\n0.010625 0.010625 0.196352 O\n0.164483 0.674629 0.405395 O\n0.477381 0.036886 0.655694 O\n0.036886 0.477381 0.655694 O\n0.838820 0.838820 0.907955 O\n0.170969 0.170969 0.397487 O\n0.958242 0.516363 0.156596 O\n0.516363 0.958242 0.156596 O\n0.656294 0.656294 0.392125 O\n0.833830 0.331712 0.903189 O\n0.518454 0.518454 0.160531 O\n0.331712 0.833830 0.903189 O\n",
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"volume": 307.1596684645836,
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"formula_full": "Li4 Fe2 Cu3 Sn3 O16",
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"spacegroup": 8
},
{
"id": "mp-1208115",
"created_at": "2022-09-04T14:47:01.329108Z",
"structure_string": "V4 N2 O10\n1.0\n1.832466 5.830790 0.000000\n-1.832466 5.830790 0.000000\n0.000000 0.404415 11.648145\nV N O\n4 2 10\ndirect\n0.779124 0.779124 0.339006 V\n0.220876 0.220876 0.660994 V\n0.930013 0.930013 0.657999 V\n0.069987 0.069987 0.342001 V\n0.544698 0.544698 0.981531 N\n0.455302 0.455302 0.018469 N\n0.392381 0.392381 0.627991 O\n0.607619 0.607619 0.372009 O\n0.202708 0.202708 0.797292 O\n0.797292 0.797292 0.202708 O\n0.922178 0.922178 0.398875 O\n0.077822 0.077822 0.601125 O\n0.758552 0.758552 0.625487 O\n0.241448 0.241448 0.374513 O\n0.938936 0.938936 0.794424 O\n0.061064 0.061064 0.205576 O\n",
"nsites": 16,
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"elements": [
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"chemical_system": "N-O-V",
"density": 2.613568899279013,
"density_atomic": 0.0642791156433005,
"volume": 248.9144388480336,
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"formula_full": "V4 N2 O10",
"formula_reduced": "V2NO5",
"formula_anonymous": "AB2C5",
"energy": -133.9322661,
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"spacegroup": 12
},
{
"id": "mp-1221161",
"created_at": "2022-09-04T14:47:01.298077Z",
"structure_string": "Na8 Si10 Sn4 O34\n1.0\n2.648531 10.557972 0.000000\n-2.648531 10.557972 0.000000\n0.000000 4.804921 13.121723\nNa Si Sn O\n8 10 4 34\ndirect\n0.768419 0.793759 0.913940 Na\n0.206241 0.231581 0.086060 Na\n0.231514 0.207298 0.585147 Na\n0.792702 0.768486 0.414853 Na\n0.306012 0.764251 0.827763 Na\n0.235749 0.693988 0.172237 Na\n0.693745 0.238131 0.671727 Na\n0.761869 0.306255 0.328273 Na\n0.382443 0.385007 0.948053 Si\n0.614993 0.617557 0.051947 Si\n0.619748 0.614573 0.550696 Si\n0.385427 0.380252 0.449304 Si\n0.752377 0.247623 0.000000 Si\n0.250752 0.749248 0.500000 Si\n0.316679 0.338831 0.774189 Si\n0.661169 0.683321 0.225811 Si\n0.681875 0.661666 0.725532 Si\n0.338334 0.318125 0.274468 Si\n0.837514 0.847341 0.112709 Sn\n0.152659 0.162486 0.887291 Sn\n0.158281 0.156873 0.388764 Sn\n0.843127 0.841719 0.611236 Sn\n0.646041 0.580926 0.170713 O\n0.419074 0.353959 0.829287 O\n0.354906 0.420009 0.328943 O\n0.579991 0.645094 0.671057 O\n0.525159 0.133670 0.022913 O\n0.866330 0.474841 0.977087 O\n0.473033 0.868528 0.476914 O\n0.131472 0.526967 0.523086 O\n0.341509 0.933444 0.024120 O\n0.066556 0.658491 0.975880 O\n0.659779 0.065893 0.475860 O\n0.934107 0.340221 0.524140 O\n0.866843 0.021640 0.083676 O\n0.978360 0.133157 0.916324 O\n0.132838 0.977866 0.416656 O\n0.022134 0.867162 0.583344 O\n0.521333 0.403518 0.942226 O\n0.596482 0.478667 0.057774 O\n0.480540 0.595594 0.557609 O\n0.404406 0.519460 0.442391 O\n0.341073 0.173577 0.860307 O\n0.826423 0.658927 0.139693 O\n0.657273 0.826950 0.639900 O\n0.173050 0.342727 0.360100 O\n0.476378 0.808430 0.826675 O\n0.191570 0.523622 0.173325 O\n0.522286 0.192701 0.673466 O\n0.807299 0.477714 0.326534 O\n0.367355 0.986747 0.251551 O\n0.013253 0.632645 0.748449 O\n0.631812 0.013904 0.249107 O\n0.986096 0.368188 0.750893 O\n0.108558 0.986749 0.212449 O\n0.013251 0.891442 0.787551 O\n",
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{
"id": "mp-1213440",
"created_at": "2022-09-04T14:47:01.302203Z",
"structure_string": "Cu4 Br12 N8\n1.0\n0.000000 -3.448740 0.000000\n-12.989180 0.000000 0.000000\n0.000000 0.000000 -12.185591\nCu Br N\n4 12 8\ndirect\n0.750000 0.726054 0.621426 Cu\n0.250000 0.273946 0.378574 Cu\n0.250000 0.773946 0.121426 Cu\n0.750000 0.226054 0.878574 Cu\n0.750000 0.559049 0.682006 Br\n0.250000 0.440951 0.317994 Br\n0.250000 0.940951 0.182006 Br\n0.750000 0.059049 0.817994 Br\n0.750000 0.906325 0.613468 Br\n0.250000 0.093675 0.386532 Br\n0.250000 0.593675 0.113468 Br\n0.750000 0.406325 0.886532 Br\n0.750000 0.703206 0.387137 Br\n0.250000 0.296794 0.612863 Br\n0.250000 0.796794 0.887137 Br\n0.750000 0.203206 0.112863 Br\n0.750000 0.787641 0.962803 N\n0.250000 0.212359 0.037197 N\n0.250000 0.712359 0.462803 N\n0.750000 0.287641 0.537197 N\n0.750000 0.032420 0.297553 N\n0.250000 0.967580 0.702447 N\n0.250000 0.467580 0.797553 N\n0.750000 0.532420 0.202447 N\n",
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"formula_full": "Cu4 Br12 N8",
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{
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"structure_string": "Al4 Te4 Cl14\n1.0\n8.664986 -0.715187 -0.285600\n-0.897578 11.267063 -0.321685\n-0.415645 -0.363588 12.463258\nAl Te Cl\n4 4 14\ndirect\n0.614896 0.835020 0.700536 Al\n0.385104 0.164980 0.299464 Al\n0.805857 0.411893 0.845395 Al\n0.194143 0.588107 0.154605 Al\n0.930449 0.896895 0.960145 Te\n0.069551 0.103105 0.039855 Te\n0.860863 0.453377 0.469914 Te\n0.139137 0.546623 0.530086 Te\n0.607951 0.827704 0.880875 Cl\n0.392049 0.172296 0.119125 Cl\n0.857891 0.882181 0.671613 Cl\n0.142109 0.117819 0.328387 Cl\n0.528710 0.654617 0.635090 Cl\n0.471290 0.345383 0.364910 Cl\n0.471674 0.960544 0.652339 Cl\n0.528326 0.039456 0.347661 Cl\n0.793595 0.371433 0.006248 Cl\n0.206405 0.628567 0.993752 Cl\n0.760339 0.274009 0.725401 Cl\n0.239661 0.725991 0.274599 Cl\n0.863094 0.587927 0.804147 Cl\n0.136906 0.412073 0.195853 Cl\n",
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{
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"structure_string": "Na2 V2 B2 P4 H6 O20\n1.0\n4.198720 5.260185 0.000000\n-4.198720 5.260185 0.000000\n0.000000 4.061586 8.344656\nNa V B P H O\n2 2 2 4 6 20\ndirect\n0.369801 0.630199 0.250000 Na\n0.630199 0.369801 0.750000 Na\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.027617 0.972383 0.750000 B\n0.972383 0.027617 0.250000 B\n0.208292 0.345373 0.676818 P\n0.654627 0.791708 0.823182 P\n0.791708 0.654627 0.323182 P\n0.345373 0.208292 0.176818 P\n0.187343 0.840489 0.924074 H\n0.159511 0.812657 0.575926 H\n0.812657 0.159511 0.075926 H\n0.840489 0.187343 0.424074 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.066628 0.815020 0.898308 O\n0.184980 0.933372 0.601692 O\n0.933372 0.184980 0.101692 O\n0.815020 0.066628 0.398308 O\n0.220846 0.429466 0.807466 O\n0.570534 0.779154 0.692534 O\n0.779154 0.570534 0.192534 O\n0.429466 0.220846 0.307466 O\n0.031859 0.190010 0.750166 O\n0.809990 0.968141 0.749834 O\n0.968141 0.809990 0.249834 O\n0.190010 0.031859 0.250166 O\n0.770149 0.571480 0.888128 O\n0.428520 0.229851 0.611872 O\n0.229851 0.428520 0.111872 O\n0.571480 0.770149 0.388128 O\n0.138094 0.533267 0.542473 O\n0.466733 0.861906 0.957527 O\n0.861906 0.466733 0.457527 O\n0.533267 0.138094 0.042473 O\n",
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"formula_full": "Na2 V2 B2 P4 H6 O20",
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{
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"structure_string": "Sr1 Nd1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.003440 -4.003440\n4.003440 -0.000000 -4.003440\n4.003440 -4.003440 0.000000\nSr Nd Cr Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Nd\n0.000000 -0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753437 0.246563 0.246563 O\n0.246563 0.753437 0.753437 O\n0.753437 0.246563 0.753437 O\n0.246563 0.753437 0.246563 O\n0.753437 0.753437 0.246563 O\n0.246563 0.246563 0.753437 O\n",
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{
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"structure_string": "Eu1 Ta2 O6\n1.0\n3.967042 0.000000 0.000000\n0.000000 3.967042 0.000000\n0.000000 0.000000 8.016523\nEu Ta O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.259840 Ta\n0.500000 0.500000 0.740160 Ta\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.769771 O\n0.500000 0.000000 0.230229 O\n0.500000 0.000000 0.769771 O\n0.000000 0.500000 0.230229 O\n",
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"density": 8.027066713737453,
"density_atomic": 0.07133831868004513,
"volume": 126.15940726561439,
"volume_molar": 8.441663430574406,
"formula_full": "Eu1 Ta2 O6",
"formula_reduced": "EuTa2O6",
"formula_anonymous": "AB2C6",
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"energy_per_atom": -10.535872207777778,
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"energy_uncorrected": -90.70084987,
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"updated_at": "2021-11-28T01:37:52.139000Z",
"spacegroup": 123
},
{
"id": "mp-1110927",
"created_at": "2022-09-04T14:47:01.378467Z",
"structure_string": "K3 Ce1 Br6\n1.0\n0.000000 6.026106 6.026106\n6.026106 0.000000 6.026106\n6.026106 6.026106 0.000000\nK Ce Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ce\n0.759849 0.240151 0.240151 Br\n0.240151 0.240151 0.759849 Br\n0.240151 0.759849 0.759849 Br\n0.240151 0.759849 0.240151 Br\n0.759849 0.240151 0.759849 Br\n0.759849 0.759849 0.240151 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ce",
"Br"
],
"chemical_system": "Br-Ce-K",
"density": 2.7956254770180387,
"density_atomic": 0.022848605760480145,
"volume": 437.66346642018726,
"volume_molar": 26.356710002919012,
"formula_full": "K3 Ce1 Br6",
"formula_reduced": "K3CeBr6",
"formula_anonymous": "AB3C6",
"energy": -39.688961,
"energy_per_atom": -3.9688961,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -36.484961,
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"updated_at": "2021-11-28T01:37:50.921000Z",
"spacegroup": 225
},
{
"id": "mp-780404",
"created_at": "2022-09-04T14:46:59.115434Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n2.960142 5.121963 0.000000\n-2.960142 5.121963 0.000000\n0.000000 0.088126 9.653678\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.330489 0.330489 0.109811 Li\n0.004348 0.004348 0.002143 Li\n0.004796 0.004796 0.501083 Li\n0.664573 0.664573 0.607115 Li\n0.660414 0.166639 0.784815 Ti\n0.166639 0.660414 0.784815 Ti\n0.829189 0.829189 0.284532 Ti\n0.168116 0.168116 0.785643 Fe\n0.830116 0.337634 0.285833 Fe\n0.337634 0.830116 0.285833 Fe\n0.334549 0.334549 0.510298 Ni\n0.665669 0.665669 0.010540 Ni\n0.680991 0.165148 0.395258 O\n0.480886 0.480886 0.667181 O\n0.341288 0.341288 0.899486 O\n0.994788 0.994788 0.685454 O\n0.993887 0.993887 0.185618 O\n0.165148 0.680991 0.395258 O\n0.478720 0.037328 0.667205 O\n0.037328 0.478720 0.667205 O\n0.839000 0.839000 0.896181 O\n0.161724 0.161724 0.391751 O\n0.960967 0.513944 0.166928 O\n0.513944 0.960967 0.166928 O\n0.674854 0.674854 0.400755 O\n0.843464 0.319800 0.892985 O\n0.518125 0.518125 0.168700 O\n0.319800 0.843464 0.892985 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O-Ti",
"density": 4.040418528190984,
"density_atomic": 0.09565027986374249,
"volume": 292.73306925904535,
"volume_molar": 6.295999100660001,
"formula_full": "Li4 Ti3 Fe3 Ni2 O16",
"formula_reduced": "Li4Ti3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -209.4217956,
"energy_per_atom": -7.479349842857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.5797956,
"band_gap": 0.0152999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.390000Z",
"spacegroup": 8
}
]
}