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{
"id": "mp-24747",
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"structure_string": "Na12 H24 Rh4\n1.0\n5.239099 0.000000 0.000000\n0.000000 9.378731 0.000000\n0.000000 0.000000 9.602926\nNa H Rh\n12 24 4\ndirect\n0.250000 0.720790 0.750263 Na\n0.750000 0.279210 0.249737 Na\n0.250000 0.220790 0.749737 Na\n0.750000 0.779210 0.250263 Na\n0.250000 0.898108 0.033207 Na\n0.750000 0.101892 0.966793 Na\n0.250000 0.398108 0.466793 Na\n0.750000 0.601892 0.533207 Na\n0.250000 0.544566 0.127696 Na\n0.750000 0.455434 0.872304 Na\n0.250000 0.044566 0.372304 Na\n0.750000 0.955434 0.627696 Na\n0.250000 0.813217 0.251300 H\n0.750000 0.186783 0.748700 H\n0.250000 0.313217 0.248700 H\n0.750000 0.686783 0.751300 H\n0.250000 0.625999 0.545804 H\n0.750000 0.374001 0.454196 H\n0.250000 0.125999 0.954196 H\n0.750000 0.874001 0.045804 H\n0.530561 0.389668 0.662577 H\n0.030561 0.610332 0.337423 H\n0.969439 0.889668 0.837423 H\n0.469439 0.110332 0.162577 H\n0.469439 0.610332 0.337423 H\n0.969439 0.389668 0.662577 H\n0.030561 0.110332 0.162577 H\n0.530561 0.889668 0.837423 H\n0.521484 0.669854 0.965001 H\n0.021484 0.330146 0.034999 H\n0.978516 0.169854 0.534999 H\n0.478516 0.830146 0.465001 H\n0.478516 0.330146 0.034999 H\n0.978516 0.669854 0.965001 H\n0.021484 0.830146 0.465001 H\n0.521484 0.169854 0.534999 H\n0.250000 0.722239 0.400546 Rh\n0.750000 0.277761 0.599454 Rh\n0.250000 0.222239 0.099454 Rh\n0.750000 0.777761 0.900546 Rh\n",
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"spacegroup": 62
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{
"id": "mp-556978",
"created_at": "2022-09-04T14:41:04.150642Z",
"structure_string": "Na8 S4\n1.0\n4.344410 0.000000 0.000000\n0.000000 7.144299 0.000000\n0.000000 0.000000 8.392375\nNa S\n8 4\ndirect\n0.250000 0.148627 0.427247 Na\n0.750000 0.477876 0.328921 Na\n0.750000 0.977876 0.171079 Na\n0.750000 0.351373 0.927247 Na\n0.250000 0.522124 0.671079 Na\n0.750000 0.851373 0.572753 Na\n0.250000 0.648627 0.072753 Na\n0.250000 0.022124 0.828921 Na\n0.250000 0.754017 0.388162 S\n0.250000 0.254017 0.111838 S\n0.750000 0.745983 0.888162 S\n0.750000 0.245983 0.611838 S\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.04606869794545587,
"volume": 260.48055480551426,
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"formula_full": "Na8 S4",
"formula_reduced": "Na2S",
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"updated_at": "2021-11-28T01:35:08.458000Z",
"spacegroup": 62
},
{
"id": "mp-1079543",
"created_at": "2022-09-04T14:41:04.160282Z",
"structure_string": "Pb4 S4\n1.0\n5.573599 -5.689818 0.000000\n5.573599 5.689818 0.000000\n0.000000 0.000000 4.069928\nPb S\n4 4\ndirect\n0.663112 0.339149 0.000000 Pb\n0.339149 0.663112 0.000000 Pb\n0.137387 0.137387 0.500000 Pb\n0.823731 0.823731 0.000000 Pb\n0.774822 0.117852 0.500000 S\n0.117852 0.774822 0.500000 S\n0.310896 0.310896 0.000000 S\n0.637251 0.637251 0.500000 S\n",
"nsites": 8,
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"volume": 258.1373316299497,
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"formula_full": "Pb4 S4",
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"updated_at": "2021-11-28T01:35:10.729000Z",
"spacegroup": 38
},
{
"id": "mp-1026403",
"created_at": "2022-09-04T14:41:04.160453Z",
"structure_string": "Mg14 Sn1 Mo1\n1.0\n6.257350 0.000000 0.000000\n-3.128675 5.419024 -0.000000\n-0.000000 -0.000000 10.211744\nMg Sn Mo\n14 1 1\ndirect\n0.166267 0.833133 0.125000 Mg\n0.166516 0.833257 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.666743 0.333484 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.666743 0.833257 0.625000 Mg\n0.328244 0.171756 0.384150 Mg\n0.328244 0.171756 0.865850 Mg\n0.328244 0.656488 0.384150 Mg\n0.328244 0.656488 0.865850 Mg\n0.843512 0.171756 0.384150 Mg\n0.843512 0.171756 0.865850 Mg\n0.833333 0.666667 0.376681 Mg\n0.833333 0.666667 0.873319 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
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"density": 2.6611419070080533,
"density_atomic": 0.046207081819002356,
"volume": 346.2672683523612,
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"formula_full": "Mg14 Sn1 Mo1",
"formula_reduced": "Mg14SnMo",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:35:08.594000Z",
"spacegroup": 187
},
{
"id": "mp-10333",
"created_at": "2022-09-04T14:41:04.166730Z",
"structure_string": "Pr2 Zn6 P6\n1.0\n2.031265 -3.518255 0.000000\n2.031265 3.518255 0.000000\n0.000000 0.000000 20.175182\nPr Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.666667 0.333333 0.629863 Zn\n0.333333 0.666667 0.129863 Zn\n0.333333 0.666667 0.370137 Zn\n0.666667 0.333333 0.870137 Zn\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.088310 P\n0.333333 0.666667 0.588310 P\n0.333333 0.666667 0.911690 P\n0.666667 0.333333 0.411690 P\n",
"nsites": 14,
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"elements": [
"Pr",
"Zn",
"P"
],
"chemical_system": "P-Pr-Zn",
"density": 4.952935631183134,
"density_atomic": 0.0485497144482116,
"volume": 288.3642089169015,
"volume_molar": 12.404070401740197,
"formula_full": "Pr2 Zn6 P6",
"formula_reduced": "Pr(ZnP)3",
"formula_anonymous": "AB3C3",
"energy": -57.82093501,
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"updated_at": "2021-11-28T01:35:13.017000Z",
"spacegroup": 194
},
{
"id": "mp-2098",
"created_at": "2022-09-04T14:41:04.170264Z",
"structure_string": "Ce2 Os4\n1.0\n0.000000 3.816879 3.816879\n3.816879 0.000000 3.816879\n3.816879 3.816879 0.000000\nCe Os\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.625000 0.125000 Os\n0.125000 0.125000 0.625000 Os\n0.625000 0.125000 0.125000 Os\n0.125000 0.125000 0.125000 Os\n",
"nsites": 6,
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"elements": [
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"Os"
],
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"density": 15.545620521908683,
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"volume": 111.21290191229065,
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"formula_full": "Ce2 Os4",
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"updated_at": "2021-11-28T01:35:01.303000Z",
"spacegroup": 227
},
{
"id": "mp-1234888",
"created_at": "2022-09-04T14:41:04.179469Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.233546 3.342018 4.715954\n4.902456 -1.741055 5.032124\n4.135003 1.800686 -5.600336\nMg Al H O\n1 4 12 12\ndirect\n0.593037 0.582964 0.992131 Mg\n0.477417 0.824101 0.306163 Al\n0.486864 0.141483 0.658331 Al\n0.982450 0.653542 0.643384 Al\n0.012073 0.296606 0.342948 Al\n0.970045 0.969307 0.541516 H\n0.947246 0.927627 0.217822 H\n0.773049 0.764858 0.978150 H\n0.448281 0.456392 0.272504 H\n0.145627 0.674667 0.422365 H\n0.867789 0.294006 0.575966 H\n0.280508 0.107973 0.182330 H\n0.609379 0.819638 0.744701 H\n0.472186 0.913205 0.976011 H\n0.460603 0.201803 0.000300 H\n0.974758 0.375991 0.994681 H\n0.938079 0.711787 0.968822 H\n0.891976 0.895542 0.584532 O\n0.076723 0.054000 0.399273 O\n0.409647 0.379840 0.637716 O\n0.564380 0.567247 0.305717 O\n0.991625 0.584168 0.368618 O\n0.996547 0.385304 0.601208 O\n0.461560 0.091738 0.357646 O\n0.476629 0.864511 0.572144 O\n0.402137 0.787675 0.972022 O\n0.586848 0.156091 0.002257 O\n0.913592 0.254404 0.998866 O\n0.072628 0.680127 0.967272 O\n",
"nsites": 29,
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"elements": [
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"H",
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],
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"density": 2.387020399372427,
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"volume": 233.96164847063338,
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"formula_full": "Mg1 Al4 H12 O12",
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},
{
"id": "mp-1193023",
"created_at": "2022-09-04T14:41:04.180708Z",
"structure_string": "Fe2 C8 S4 N6 O10\n1.0\n0.035567 -0.044183 6.451378\n8.627875 0.798988 0.528148\n4.934663 11.910135 1.265394\nFe C S N O\n2 8 4 6 10\ndirect\n0.928266 0.353751 0.976092 Fe\n0.071734 0.646249 0.023908 Fe\n0.632597 0.284184 0.690686 C\n0.367403 0.715816 0.309314 C\n0.655536 0.205403 0.628469 C\n0.344464 0.794597 0.371531 C\n0.637684 0.268173 0.796089 C\n0.362316 0.731827 0.203911 C\n0.740343 0.985548 0.560967 C\n0.259657 0.014452 0.439033 C\n0.946817 0.655099 0.854547 S\n0.053183 0.344901 0.145453 S\n0.231712 0.652861 0.735701 S\n0.768288 0.347139 0.264299 S\n0.660262 0.276475 0.012495 N\n0.339738 0.723525 0.987505 N\n0.061299 0.217814 0.912883 N\n0.938701 0.782186 0.087117 N\n0.693308 0.107619 0.581814 N\n0.306692 0.892381 0.418186 N\n0.140158 0.603947 0.657450 O\n0.859842 0.396053 0.342550 O\n0.300020 0.831860 0.686232 O\n0.699980 0.168140 0.313768 O\n0.368178 0.520015 0.819287 O\n0.631822 0.479985 0.180713 O\n0.486001 0.242618 0.039926 O\n0.513999 0.757382 0.960074 O\n0.153332 0.136640 0.871823 O\n0.846668 0.863360 0.128177 O\n",
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],
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"volume": 637.681530482513,
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"formula_full": "Fe2 C8 S4 N6 O10",
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"energy": -203.53530878,
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},
{
"id": "mp-734733",
"created_at": "2022-09-04T14:41:04.183213Z",
"structure_string": "Ca19 Mg8 H54\n1.0\n-6.096433 6.096433 6.096433\n6.096433 -6.096433 6.096433\n6.096433 6.096433 -6.096433\nCa Mg H\n19 8 54\ndirect\n0.313467 0.967260 0.653793 Ca\n0.686533 0.032740 0.346207 Ca\n0.313467 0.659674 0.346207 Ca\n0.686533 0.340326 0.653793 Ca\n0.653793 0.313467 0.967260 Ca\n0.346207 0.686533 0.032740 Ca\n0.346207 0.313467 0.659674 Ca\n0.653793 0.686533 0.340326 Ca\n0.967260 0.653793 0.313467 Ca\n0.032740 0.346207 0.686533 Ca\n0.659674 0.346207 0.313467 Ca\n0.340326 0.653793 0.686533 Ca\n0.330774 0.000000 0.330774 Ca\n0.669226 0.000000 0.669226 Ca\n0.330774 0.330774 0.000000 Ca\n0.669226 0.669226 0.000000 Ca\n0.000000 0.330774 0.330774 Ca\n0.000000 0.669226 0.669226 Ca\n0.000000 0.000000 0.000000 Ca\n0.315836 0.000000 0.000000 Mg\n0.000000 0.000000 0.315836 Mg\n0.000000 0.315836 0.000000 Mg\n0.684164 0.684164 0.684164 Mg\n0.684164 0.000000 0.000000 Mg\n0.000000 0.000000 0.684164 Mg\n0.000000 0.684164 0.000000 Mg\n0.315836 0.315836 0.315836 Mg\n0.422591 0.941894 0.140592 H\n0.198699 0.058106 0.480697 H\n0.801301 0.281998 0.859408 H\n0.577409 0.718002 0.519303 H\n0.140592 0.422591 0.941894 H\n0.480697 0.198699 0.058106 H\n0.859408 0.801301 0.281998 H\n0.519303 0.577409 0.718002 H\n0.941894 0.140592 0.422591 H\n0.058106 0.480697 0.198699 H\n0.281998 0.859408 0.801301 H\n0.718002 0.519303 0.577409 H\n0.577409 0.058106 0.859408 H\n0.801301 0.941894 0.519303 H\n0.198699 0.718002 0.140592 H\n0.422591 0.281998 0.480697 H\n0.859408 0.577409 0.058106 H\n0.519303 0.801301 0.941894 H\n0.140592 0.198699 0.718002 H\n0.480697 0.422591 0.281998 H\n0.058106 0.859408 0.577409 H\n0.941894 0.519303 0.801301 H\n0.718002 0.140592 0.198699 H\n0.281998 0.480697 0.422591 H\n0.396640 0.215815 0.819174 H\n0.603360 0.784185 0.180826 H\n0.396640 0.577466 0.180826 H\n0.603360 0.422534 0.819174 H\n0.819174 0.396640 0.215815 H\n0.180826 0.603360 0.784185 H\n0.180826 0.396640 0.577466 H\n0.819174 0.603360 0.422534 H\n0.215815 0.819174 0.396640 H\n0.784185 0.180826 0.603360 H\n0.577466 0.180826 0.396640 H\n0.422534 0.819174 0.603360 H\n0.172535 0.062474 0.889939 H\n0.827465 0.937526 0.110061 H\n0.172535 0.282596 0.110061 H\n0.827465 0.717404 0.889939 H\n0.889939 0.172535 0.062474 H\n0.110061 0.827465 0.937526 H\n0.110061 0.172535 0.282596 H\n0.889939 0.827465 0.717404 H\n0.062474 0.889939 0.172535 H\n0.937526 0.110061 0.827465 H\n0.282596 0.110061 0.172535 H\n0.717404 0.889939 0.827465 H\n0.614349 0.500000 0.114349 H\n0.385651 0.500000 0.885651 H\n0.114349 0.614349 0.500000 H\n0.885651 0.385651 0.500000 H\n0.500000 0.114349 0.614349 H\n0.500000 0.885651 0.385651 H\n",
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"volume": 906.3321943378561,
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"formula_full": "Ca19 Mg8 H54",
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"energy": -279.7984384,
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},
{
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"created_at": "2022-09-04T14:41:04.190902Z",
"structure_string": "Mg10 Si18\n1.0\n12.526047 0.695177 3.263813\n-0.376528 6.861182 3.320448\n-0.190283 0.130602 5.839437\nMg Si\n10 18\ndirect\n0.711726 0.067943 0.979727 Mg\n0.422402 0.021802 0.182415 Mg\n0.568441 0.378174 0.620314 Mg\n0.378582 0.549290 0.352265 Mg\n0.560027 0.358936 0.125469 Mg\n0.452087 0.744342 0.741819 Mg\n0.071775 0.882229 0.238456 Mg\n0.855268 0.822201 0.629735 Mg\n0.029900 0.444899 0.059322 Mg\n0.878437 0.756424 0.166282 Mg\n0.225975 0.600432 0.070907 Si\n0.968187 0.479861 0.586460 Si\n0.428291 0.131064 0.582810 Si\n0.662892 0.760410 0.467664 Si\n0.230534 0.728054 0.595527 Si\n0.773322 0.220945 0.409376 Si\n0.211143 0.209131 0.109907 Si\n0.741986 0.553057 0.091639 Si\n0.203206 0.106127 0.578751 Si\n0.616988 0.001626 0.643590 Si\n0.903189 0.151267 0.084755 Si\n0.050151 0.889228 0.731515 Si\n0.279379 0.935616 0.979485 Si\n0.752648 0.465617 0.739916 Si\n0.924702 0.161288 0.636312 Si\n0.163431 0.435898 0.570426 Si\n0.574782 0.728606 0.145347 Si\n0.360300 0.415561 0.879649 Si\n",
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.478096183770997,
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"volume": 501.61946395293734,
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"formula_full": "Mg10 Si18",
"formula_reduced": "Mg5Si9",
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{
"id": "mp-1303495",
"created_at": "2022-09-04T14:41:04.210935Z",
"structure_string": "Ca1 La3 Mn4 O12\n1.0\n-0.026936 0.012882 -5.561786\n0.004172 -7.784953 0.017615\n-5.627158 0.003060 -0.026410\nCa La Mn O\n1 3 4 12\ndirect\n0.487349 0.751057 0.458072 Ca\n0.007282 0.750608 0.961449 La\n0.509745 0.248452 0.535425 La\n0.994857 0.249308 0.037159 La\n0.500234 0.503393 0.001616 Mn\n0.000450 0.503566 0.500106 Mn\n0.500073 0.996580 0.000258 Mn\n0.000966 0.995374 0.499023 Mn\n0.576571 0.740844 0.025062 O\n0.909161 0.740410 0.516808 O\n0.428285 0.260163 0.986489 O\n0.081262 0.258838 0.490317 O\n0.222406 0.965561 0.202184 O\n0.207092 0.540516 0.219163 O\n0.274365 0.546622 0.708701 O\n0.273427 0.959126 0.703828 O\n0.789747 0.456728 0.779363 O\n0.775347 0.038858 0.795226 O\n0.730988 0.042284 0.292166 O\n0.730389 0.451713 0.287584 O\n",
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"elements": [
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],
"chemical_system": "Ca-La-Mn-O",
"density": 5.919588351986362,
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"volume": 243.6391691817519,
"volume_molar": 7.33614685730982,
"formula_full": "Ca1 La3 Mn4 O12",
"formula_reduced": "CaLa3Mn4O12",
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"updated_at": "2021-11-28T01:35:10.006000Z",
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},
{
"id": "mp-1105546",
"created_at": "2022-09-04T14:41:01.560356Z",
"structure_string": "La1 Fe4 Cu3 O12\n1.0\n-3.754026 3.759325 -3.749864\n3.754016 -3.759341 -3.749870\n-3.754010 -3.759324 -3.749881\nLa Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.144313 0.832828 0.688516 O\n0.478657 0.167173 0.688515 O\n0.521343 0.832827 0.311485 O\n0.855687 0.167172 0.311484 O\n0.687906 0.854427 0.833478 O\n0.687906 0.521383 0.166523 O\n0.312094 0.478617 0.833477 O\n0.312094 0.145573 0.166522 O\n0.167247 0.311508 0.521246 O\n0.832755 0.311508 0.855737 O\n0.167245 0.688492 0.144263 O\n0.832753 0.688492 0.478754 O\n",
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"elements": [
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],
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"density": 5.843527797861923,
"density_atomic": 0.09448188571813158,
"volume": 211.6807877826034,
"volume_molar": 6.373857501072631,
"formula_full": "La1 Fe4 Cu3 O12",
"formula_reduced": "LaFe4(CuO4)3",
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"energy_uncorrected": -126.84989677000002,
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"updated_at": "2021-11-28T01:35:11.681000Z",
"spacegroup": 204
}
]
}