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{
"id": "mp-1223920",
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"structure_string": "K3 Mg1 Cu2 F9\n1.0\n4.065303 0.000000 0.000000\n0.000000 4.065303 0.000000\n0.000000 0.000000 12.230528\nK Mg Cu F\n3 1 2 9\ndirect\n0.000000 0.000000 0.832433 K\n0.000000 0.000000 0.167567 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.333386 Cu\n0.500000 0.500000 0.666614 Cu\n0.500000 0.000000 0.000000 F\n0.500000 0.000000 0.333597 F\n0.500000 0.000000 0.666403 F\n0.500000 0.500000 0.834982 F\n0.500000 0.500000 0.165018 F\n0.500000 0.500000 0.500000 F\n0.000000 0.500000 0.000000 F\n0.000000 0.500000 0.333597 F\n0.000000 0.500000 0.666403 F\n",
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{
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"structure_string": "Lu4 Si4 Ir4\n1.0\n4.175051 0.000000 0.000000\n0.000000 6.711237 0.000000\n0.000000 0.000000 7.423359\nLu Si Ir\n4 4 4\ndirect\n0.750000 0.505767 0.812569 Lu\n0.250000 0.994233 0.312569 Lu\n0.750000 0.005767 0.687431 Lu\n0.250000 0.494233 0.187431 Lu\n0.250000 0.706058 0.613715 Si\n0.250000 0.206058 0.886285 Si\n0.750000 0.293942 0.386285 Si\n0.750000 0.793942 0.113715 Si\n0.250000 0.841101 0.935179 Ir\n0.250000 0.341101 0.564821 Ir\n0.750000 0.658899 0.435179 Ir\n0.750000 0.158899 0.064821 Ir\n",
"nsites": 12,
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],
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"density": 12.622272986474007,
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"volume": 208.00071343372232,
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"formula_full": "Lu4 Si4 Ir4",
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"spacegroup": 62
},
{
"id": "mp-1217496",
"created_at": "2022-09-04T14:47:02.826180Z",
"structure_string": "Th3 Sc3 Fe18\n1.0\n-2.519572 -4.364028 0.000000\n2.519572 -4.364028 0.000000\n0.000000 2.909352 16.282358\nTh Sc Fe\n3 3 18\ndirect\n0.571581 0.571581 0.714744 Th\n0.000618 0.000618 0.001853 Th\n0.497786 0.497786 0.493358 Th\n0.427471 0.427471 0.282414 Sc\n0.930180 0.930180 0.790540 Sc\n0.072234 0.072234 0.216701 Sc\n0.455242 0.957510 0.370262 Fe\n0.957660 0.458805 0.875270 Fe\n0.957510 0.957510 0.370262 Fe\n0.458805 0.458805 0.875270 Fe\n0.957510 0.455242 0.370262 Fe\n0.458805 0.957660 0.875270 Fe\n0.044468 0.542267 0.129001 Fe\n0.542871 0.041183 0.625237 Fe\n0.542267 0.542267 0.129001 Fe\n0.041183 0.041183 0.625237 Fe\n0.542267 0.044468 0.129001 Fe\n0.041183 0.542871 0.625237 Fe\n0.333972 0.333972 0.001916 Fe\n0.833112 0.833112 0.499336 Fe\n0.165794 0.165794 0.497381 Fe\n0.666779 0.666779 0.000337 Fe\n0.749927 0.749927 0.249781 Fe\n0.250775 0.250775 0.752325 Fe\n",
"nsites": 24,
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"elements": [
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"density": 8.515410166620262,
"density_atomic": 0.06702697889918459,
"volume": 358.0647732325583,
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"formula_full": "Th3 Sc3 Fe18",
"formula_reduced": "ThScFe6",
"formula_anonymous": "ABC6",
"energy": -197.08547958000003,
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"spacegroup": 160
},
{
"id": "mp-684768",
"created_at": "2022-09-04T14:47:09.437298Z",
"structure_string": "Sm4 O6\n1.0\n5.457020 0.000000 0.000000\n0.000000 5.457020 0.000000\n0.000000 0.000000 5.457020\nSm O\n4 6\ndirect\n0.750000 0.750000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 Sm\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"density_atomic": 0.0615365810826041,
"volume": 162.5049657304884,
"volume_molar": 9.786277778279773,
"formula_full": "Sm4 O6",
"formula_reduced": "Sm2O3",
"formula_anonymous": "A2B3",
"energy": -82.68924694,
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"spacegroup": 224
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{
"id": "mp-1373670",
"created_at": "2022-09-04T14:47:04.894998Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n5.993786 0.000000 0.000000\n-0.998680 6.425964 0.000000\n-0.470134 -3.362246 9.102547\nLi Cr P O\n4 4 4 16\ndirect\n0.418146 0.360704 0.675575 Li\n0.410020 0.832435 0.705515 Li\n0.581854 0.639296 0.324425 Li\n0.589980 0.167565 0.294485 Li\n0.793788 0.361987 0.927504 Cr\n0.014936 0.900813 0.276173 Cr\n0.206212 0.638013 0.072496 Cr\n0.985064 0.099187 0.723827 Cr\n0.708234 0.816307 0.986272 P\n0.291766 0.183693 0.013728 P\n0.845503 0.726784 0.610988 P\n0.154497 0.273216 0.389012 P\n0.096176 0.741373 0.669647 O\n0.206867 0.941166 0.104944 O\n0.730402 0.793478 0.151631 O\n0.286150 0.499796 0.308002 O\n0.864956 0.664344 0.961634 O\n0.135044 0.335656 0.038366 O\n0.190735 0.247832 0.556616 O\n0.269598 0.206522 0.848369 O\n0.713850 0.500204 0.691998 O\n0.793133 0.058834 0.895056 O\n0.536728 0.240989 0.073990 O\n0.463272 0.759011 0.926010 O\n0.809265 0.752168 0.443384 O\n0.271232 0.088036 0.365119 O\n0.728768 0.911964 0.634881 O\n0.903824 0.258627 0.330353 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9158765678494594,
"density_atomic": 0.07986483157443547,
"volume": 350.5923627210494,
"volume_molar": 7.5404162774540575,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -182.71942686,
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"updated_at": "2021-11-28T01:37:54.440000Z",
"spacegroup": 2
},
{
"id": "mp-1173838",
"created_at": "2022-09-04T14:47:10.136044Z",
"structure_string": "Na8 Ca8 P8 O28 F8\n1.0\n6.885366 -0.004314 -3.059696\n-0.025121 10.560960 -0.037169\n0.837960 -0.024981 11.069805\nNa Ca P O F\n8 8 8 28 8\ndirect\n0.023691 0.403034 0.302539 Na\n0.174328 0.880224 0.589392 Na\n0.355279 0.399000 0.932989 Na\n0.152502 0.624694 0.070159 Na\n0.463314 0.589092 0.692125 Na\n0.538014 0.093234 0.812307 Na\n0.675936 0.619602 0.077309 Na\n0.970903 0.905102 0.179375 Na\n0.021613 0.083021 0.811583 Ca\n0.329610 0.117993 0.417282 Ca\n0.472239 0.881234 0.202631 Ca\n0.518846 0.434912 0.314717 Ca\n0.655742 0.864438 0.577758 Ca\n0.833767 0.378942 0.930790 Ca\n0.851445 0.109330 0.415267 Ca\n0.981648 0.593111 0.693435 Ca\n0.197091 0.314612 0.633304 P\n0.347997 0.820932 0.877060 P\n0.226423 0.685343 0.378516 P\n0.234779 0.182654 0.122396 P\n0.771035 0.814705 0.867938 P\n0.679502 0.322495 0.621360 P\n0.646106 0.185843 0.136786 P\n0.899018 0.683622 0.377839 P\n0.078019 0.210714 0.996385 O\n0.186495 0.458336 0.626087 O\n0.153624 0.246537 0.503603 O\n0.344874 0.261764 0.751077 O\n0.238190 0.730974 0.769414 O\n0.288653 0.959644 0.845219 O\n0.244156 0.043889 0.165296 O\n0.237382 0.770744 0.267564 O\n0.248407 0.270065 0.236513 O\n0.277478 0.547898 0.357606 O\n0.355771 0.738891 0.509267 O\n0.565825 0.811071 0.883732 O\n0.704011 0.221543 0.024057 O\n0.356508 0.780620 0.010906 O\n0.419536 0.213644 0.081742 O\n0.519692 0.293957 0.496130 O\n0.707299 0.463162 0.651735 O\n0.757563 0.726968 0.752533 O\n0.712433 0.239445 0.738430 O\n0.793847 0.951682 0.827492 O\n0.678131 0.046016 0.177395 O\n0.725727 0.269118 0.259245 O\n0.778213 0.768834 0.266538 O\n0.899946 0.737663 0.510017 O\n0.823020 0.546493 0.361007 O\n0.844772 0.275667 0.563583 O\n0.019293 0.265102 0.678575 O\n0.906952 0.774170 0.995291 O\n0.063010 0.491935 0.881344 F\n0.073686 0.997053 0.383975 F\n0.440642 0.002422 0.600818 F\n0.583264 0.504190 0.891190 F\n0.435847 0.511121 0.123344 F\n0.578893 0.992411 0.398370 F\n0.915497 0.001206 0.606108 F\n0.931713 0.492483 0.107556 F\n",
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"formula_full": "Na8 Ca8 P8 O28 F8",
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{
"id": "mp-998299",
"created_at": "2022-09-04T14:47:06.675028Z",
"structure_string": "Rb2 Se2 Br6\n1.0\n9.228333 0.000000 0.000000\n0.000000 5.717407 0.000000\n0.000000 0.903317 7.436192\nRb Se Br\n2 2 6\ndirect\n0.250000 0.201371 0.394004 Rb\n0.750000 0.798629 0.605996 Rb\n0.000000 0.000000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.972688 0.279386 0.697582 Br\n0.472688 0.720614 0.302418 Br\n0.527312 0.279386 0.697582 Br\n0.027312 0.720614 0.302418 Br\n0.250000 0.847606 0.887336 Br\n0.750000 0.152394 0.112664 Br\n",
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"elements": [
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],
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"density": 3.420879324854844,
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"formula_full": "Rb2 Se2 Br6",
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{
"id": "mp-1208326",
"created_at": "2022-09-04T14:47:06.876083Z",
"structure_string": "Tb1 Ga3 B4 O12\n1.0\n3.732733 -4.778693 0.000000\n3.732733 4.778693 0.000000\n-2.385010 0.000000 5.575027\nTb Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Tb\n0.048161 0.951839 0.500000 Ga\n0.951839 0.500000 0.048161 Ga\n0.500000 0.048161 0.951839 Ga\n0.449735 0.550265 0.000000 B\n0.550265 0.000000 0.449735 B\n0.000000 0.449735 0.550265 B\n0.000000 0.000000 0.000000 B\n0.292319 0.524674 0.129754 O\n0.524674 0.129754 0.292319 O\n0.707681 0.870246 0.475326 O\n0.129754 0.292319 0.524674 O\n0.475326 0.707681 0.870246 O\n0.870246 0.475326 0.707681 O\n0.855012 0.144988 0.000000 O\n0.144988 0.000000 0.855012 O\n0.000000 0.855012 0.144988 O\n0.594363 0.405637 0.000000 O\n0.405637 0.000000 0.594363 O\n0.000000 0.594363 0.405637 O\n",
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"formula_full": "Tb1 Ga3 B4 O12",
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{
"id": "mp-780118",
"created_at": "2022-09-04T14:47:09.626548Z",
"structure_string": "Na16 Ni8 O20\n1.0\n5.619916 0.000000 0.000000\n0.000000 9.073908 0.000000\n0.000000 5.858927 11.261005\nNa Ni O\n16 8 20\ndirect\n0.927979 0.199205 0.962651 Na\n0.587891 0.702288 0.960074 Na\n0.118601 0.609037 0.869841 Na\n0.373365 0.124874 0.861275 Na\n0.618601 0.390963 0.630159 Na\n0.873365 0.875126 0.638725 Na\n0.427979 0.800795 0.537349 Na\n0.912109 0.702288 0.460074 Na\n0.087891 0.297712 0.539926 Na\n0.572021 0.199205 0.462651 Na\n0.126635 0.124874 0.361275 Na\n0.381399 0.609037 0.369841 Na\n0.626635 0.875126 0.138725 Na\n0.881399 0.390963 0.130159 Na\n0.412109 0.297712 0.039926 Na\n0.072021 0.800795 0.037349 Na\n0.616555 0.541958 0.799951 Ni\n0.116555 0.458042 0.700049 Ni\n0.843957 0.044260 0.797223 Ni\n0.343957 0.955740 0.702777 Ni\n0.656043 0.044260 0.297223 Ni\n0.156043 0.955740 0.202777 Ni\n0.883445 0.541958 0.299951 Ni\n0.383445 0.458042 0.200049 Ni\n0.763708 0.450931 0.943632 O\n0.341168 0.411273 0.823177 O\n0.734708 0.970528 0.946807 O\n0.082238 0.891155 0.807147 O\n0.520371 0.758046 0.758565 O\n0.841168 0.588727 0.676823 O\n0.020371 0.241954 0.741435 O\n0.582238 0.108845 0.692853 O\n0.263708 0.549069 0.556368 O\n0.234708 0.029472 0.553193 O\n0.765292 0.970528 0.446807 O\n0.736292 0.450931 0.443632 O\n0.417762 0.891155 0.307147 O\n0.979629 0.758046 0.258565 O\n0.158832 0.411273 0.323177 O\n0.479629 0.241954 0.241435 O\n0.917762 0.108845 0.192853 O\n0.265292 0.029472 0.053193 O\n0.658832 0.588727 0.176823 O\n0.236292 0.549069 0.056368 O\n",
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"formula_full": "Na16 Ni8 O20",
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{
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"created_at": "2022-09-04T14:47:05.623822Z",
"structure_string": "Np2 Br6\n1.0\n3.994036 -6.917873 0.000000\n3.994036 6.917873 0.000000\n0.000000 0.000000 4.436534\nNp Br\n2 6\ndirect\n0.666667 0.333333 0.750000 Np\n0.333333 0.666667 0.250000 Np\n0.611150 0.697345 0.750000 Br\n0.913805 0.611150 0.250000 Br\n0.388850 0.302655 0.250000 Br\n0.086195 0.388850 0.750000 Br\n0.302655 0.913805 0.750000 Br\n0.697345 0.086195 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Np",
"density": 6.45768427167399,
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"volume": 245.1649434114614,
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"formula_full": "Np2 Br6",
"formula_reduced": "NpBr3",
"formula_anonymous": "AB3",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:54.446000Z",
"spacegroup": 176
},
{
"id": "mp-532143",
"created_at": "2022-09-04T14:47:03.238902Z",
"structure_string": "Mn16 Si16 O48\n1.0\n-5.957361 5.957361 5.880916\n5.957361 -5.957361 5.880916\n5.957361 5.957361 -5.880916\nMn Si O\n16 16 48\ndirect\n0.258134 0.625654 0.115013 Mn\n0.749032 0.749032 0.000000 Mn\n0.393121 0.008134 0.132480 Mn\n0.510641 0.143121 0.884987 Mn\n0.999032 0.499032 0.500000 Mn\n0.875654 0.260641 0.867520 Mn\n0.625000 0.375000 0.250000 Mn\n0.625000 0.875000 0.250000 Mn\n0.625000 0.375000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.374346 0.489359 0.632480 Mn\n0.250968 0.250968 0.000000 Mn\n0.739359 0.606879 0.615013 Mn\n0.856879 0.741866 0.367520 Mn\n0.500968 0.000968 0.500000 Mn\n0.991866 0.124346 0.384987 Mn\n0.758420 0.120719 0.109258 Si\n0.899162 0.508420 0.137701 Si\n0.011461 0.649162 0.890742 Si\n0.370719 0.761461 0.862299 Si\n0.625000 0.875000 0.750000 Si\n0.879281 0.988539 0.637701 Si\n0.125000 0.875000 0.750000 Si\n0.238539 0.100838 0.609258 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.875000 0.250000 Si\n0.125000 0.375000 0.250000 Si\n0.350838 0.241580 0.362299 Si\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.491580 0.629281 0.390742 Si\n0.750000 0.250000 0.500000 Si\n0.655845 0.674588 0.148428 O\n0.708545 0.072067 0.917194 O\n0.619485 0.159030 0.119697 O\n0.768677 0.986365 0.158264 O\n0.749788 0.369485 0.960455 O\n0.013003 0.944005 0.136749 O\n0.941310 0.279521 0.243797 O\n0.041351 0.458545 0.136478 O\n0.757417 0.405845 0.481257 O\n0.860413 0.518677 0.282312 O\n0.924588 0.276160 0.518743 O\n0.947513 0.691310 0.161789 O\n0.526160 0.507417 0.851572 O\n0.194005 0.557256 0.431002 O\n0.828101 0.610413 0.841736 O\n0.039333 0.499788 0.880303 O\n0.126254 0.763003 0.568998 O\n0.035724 0.697513 0.756203 O\n0.236365 0.578101 0.717688 O\n0.807256 0.876254 0.863251 O\n0.154873 0.791351 0.082806 O\n0.322067 0.904873 0.863522 O\n0.529521 0.785724 0.838211 O\n0.840970 0.960667 0.460455 O\n0.409030 0.789333 0.039545 O\n0.720479 0.964276 0.661789 O\n0.927933 0.845127 0.636478 O\n0.095127 0.958649 0.417194 O\n0.442744 0.873746 0.636749 O\n0.013635 0.171899 0.782312 O\n0.214276 0.052487 0.743797 O\n0.123746 0.986997 0.931002 O\n0.210667 0.250212 0.619697 O\n0.421899 0.139587 0.658264 O\n0.055995 0.192744 0.068998 O\n0.723840 0.242583 0.648428 O\n0.302487 0.058690 0.338211 O\n0.325412 0.473840 0.981257 O\n0.389587 0.231323 0.217688 O\n0.492583 0.344155 0.018743 O\n0.208649 0.291455 0.363522 O\n0.308690 0.470479 0.256203 O\n0.236997 0.805995 0.363251 O\n0.500212 0.380515 0.539545 O\n0.481323 0.763635 0.341736 O\n0.630515 0.590970 0.380303 O\n0.541455 0.677933 0.582806 O\n0.594155 0.075412 0.351572 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 4.16965051865004,
"density_atomic": 0.09582463716994115,
"volume": 834.8583658931389,
"volume_molar": 6.2845432425900825,
"formula_full": "Mn16 Si16 O48",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -688.00589449,
"energy_per_atom": -8.600073681125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -628.34189449,
"band_gap": 2.4641,
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"is_magnetic": true,
"total_magnetization": 80.0027794,
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"updated_at": "2021-11-28T01:37:54.453000Z",
"spacegroup": 88
},
{
"id": "mp-1228083",
"created_at": "2022-09-04T14:47:11.589922Z",
"structure_string": "Ba4 La4 In4 O16\n1.0\n0.000000 0.000000 -5.991253\n0.000000 -5.919327 0.000000\n-13.423827 0.000000 0.000000\nBa La In O\n4 4 4 16\ndirect\n0.483386 0.998216 0.354247 Ba\n0.016614 0.498216 0.645753 Ba\n0.483386 0.498216 0.145753 Ba\n0.016614 0.998216 0.854247 Ba\n0.550834 0.476980 0.853127 La\n0.949166 0.976980 0.146873 La\n0.550834 0.976980 0.646873 La\n0.949166 0.476980 0.353127 La\n0.494718 0.995473 0.000922 In\n0.494718 0.495473 0.499078 In\n0.005282 0.495473 0.999078 In\n0.005282 0.995473 0.500922 In\n0.556625 0.974395 0.164401 O\n0.495029 0.577392 0.677876 O\n0.943375 0.474395 0.835599 O\n0.004971 0.077392 0.322124 O\n0.495029 0.077392 0.822124 O\n0.556625 0.474395 0.335599 O\n0.004971 0.577392 0.177876 O\n0.943375 0.974395 0.664401 O\n0.705184 0.788683 0.496757 O\n0.309524 0.688859 0.968993 O\n0.794816 0.288683 0.503243 O\n0.190476 0.188859 0.031007 O\n0.309524 0.188859 0.531007 O\n0.705184 0.288683 0.003243 O\n0.190476 0.688859 0.468993 O\n0.794816 0.788683 0.996757 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"La",
"In",
"O"
],
"chemical_system": "Ba-In-La-O",
"density": 6.348922521865656,
"density_atomic": 0.05881548641653493,
"volume": 476.0650928176001,
"volume_molar": 10.23903928525019,
"formula_full": "Ba4 La4 In4 O16",
"formula_reduced": "BaLaInO4",
"formula_anonymous": "ABCD4",
"energy": -198.73997704,
"energy_per_atom": -7.097856322857143,
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"updated_at": "2021-11-28T01:37:54.459000Z",
"spacegroup": 29
}
]
}