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{
"id": "mp-698001",
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"structure_string": "La10 Re6 Ni2 O32\n1.0\n-7.962073 -0.007928 0.684153\n-0.010517 -8.070760 0.024581\n3.968200 -4.011376 9.915212\nLa Re Ni O\n10 6 2 32\ndirect\n0.750161 0.249936 0.500137 La\n0.249897 0.750020 0.499939 La\n0.828325 0.145586 0.196147 La\n0.328269 0.645261 0.196256 La\n0.671771 0.354735 0.803732 La\n0.171664 0.854513 0.803799 La\n0.832871 0.661534 0.205199 La\n0.332680 0.161569 0.205163 La\n0.667300 0.838429 0.794804 La\n0.167157 0.338422 0.794804 La\n0.499957 0.500035 0.999967 Re\n0.999999 0.999997 0.000006 Re\n0.858944 0.696850 0.605853 Re\n0.358975 0.196807 0.605872 Re\n0.641033 0.803215 0.394110 Re\n0.141054 0.303147 0.394135 Re\n0.500013 0.000000 0.000015 Ni\n0.999999 0.500010 0.999996 Ni\n0.910138 0.785613 0.434912 O\n0.410101 0.285627 0.434892 O\n0.589918 0.714375 0.565107 O\n0.089899 0.214377 0.565115 O\n0.116436 0.664333 0.675812 O\n0.616443 0.164306 0.675837 O\n0.383595 0.835650 0.324209 O\n0.883586 0.335632 0.324214 O\n0.854471 0.596879 0.802508 O\n0.354616 0.096726 0.802620 O\n0.645376 0.903264 0.197389 O\n0.145516 0.403123 0.197487 O\n0.483061 0.595228 0.815614 O\n0.983152 0.095659 0.815524 O\n0.016832 0.904354 0.184466 O\n0.516912 0.404790 0.184335 O\n0.850607 0.917226 0.637001 O\n0.350579 0.417166 0.636999 O\n0.649466 0.582814 0.363033 O\n0.149381 0.082741 0.363003 O\n0.857485 0.446582 0.634200 O\n0.357479 0.946468 0.634270 O\n0.642534 0.053508 0.365772 O\n0.142481 0.553431 0.365807 O\n0.441894 0.746640 0.000012 O\n0.942595 0.247215 0.999845 O\n0.558077 0.253400 0.999965 O\n0.057372 0.752801 0.000148 O\n0.252523 0.034408 0.036791 O\n0.753187 0.533445 0.037031 O\n0.246790 0.466571 0.962945 O\n0.747430 0.965582 0.963201 O\n",
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{
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"structure_string": "Si12 O24\n1.0\n6.580204 -11.397248 0.000000\n6.580204 11.397248 0.000000\n0.000000 0.000000 3.889016\nSi O\n12 24\ndirect\n0.480331 0.131054 0.156353 Si\n0.868946 0.519669 0.843647 Si\n0.131054 0.650723 0.156353 Si\n0.868946 0.349277 0.156353 Si\n0.349277 0.868946 0.843647 Si\n0.480331 0.349277 0.843647 Si\n0.131054 0.480331 0.843647 Si\n0.650723 0.131054 0.843647 Si\n0.519669 0.868946 0.156353 Si\n0.349277 0.480331 0.156353 Si\n0.650723 0.519669 0.156353 Si\n0.519669 0.650723 0.843647 Si\n0.215849 0.607925 0.000000 O\n0.000000 0.385444 0.000000 O\n0.894676 0.447338 0.500000 O\n0.607925 0.392075 0.000000 O\n0.207136 0.792864 0.000000 O\n0.392075 0.784151 0.000000 O\n0.784151 0.392075 0.000000 O\n0.792864 0.585729 0.000000 O\n0.552662 0.447338 0.500000 O\n0.607925 0.215849 0.000000 O\n0.447338 0.552662 0.500000 O\n0.000000 0.614556 0.000000 O\n0.552662 0.105324 0.500000 O\n0.447338 0.894676 0.500000 O\n0.585729 0.792864 0.000000 O\n0.392075 0.607925 0.000000 O\n0.792864 0.207136 0.000000 O\n0.385444 0.000000 0.000000 O\n0.105324 0.552662 0.500000 O\n0.385444 0.385444 0.000000 O\n0.614556 0.614556 0.000000 O\n0.614556 0.000000 0.000000 O\n0.207136 0.414271 0.000000 O\n0.414271 0.207136 0.000000 O\n",
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{
"id": "mp-6037",
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"structure_string": "Ba2 Sm1 Sb1 O6\n1.0\n0.000000 4.311661 4.311661\n4.311661 0.000000 4.311661\n4.311661 4.311661 0.000000\nBa Sm Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sb\n0.733964 0.733964 0.266036 O\n0.733964 0.266036 0.733964 O\n0.266036 0.733964 0.266036 O\n0.733964 0.266036 0.266036 O\n0.266036 0.266036 0.733964 O\n0.266036 0.733964 0.733964 O\n",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-21449",
"created_at": "2022-09-04T14:40:14.302469Z",
"structure_string": "Nb4 Co4 P4\n1.0\n3.604895 0.000000 0.000000\n0.000000 6.141232 0.000000\n0.000000 0.000000 6.962720\nNb Co P\n4 4 4\ndirect\n0.250000 0.025824 0.826855 Nb\n0.250000 0.525824 0.673145 Nb\n0.750000 0.974176 0.173145 Nb\n0.750000 0.474176 0.326855 Nb\n0.250000 0.146650 0.438352 Co\n0.250000 0.646650 0.061648 Co\n0.750000 0.853350 0.561648 Co\n0.750000 0.353350 0.938352 Co\n0.250000 0.778935 0.380188 P\n0.250000 0.278935 0.119812 P\n0.750000 0.221065 0.619812 P\n0.750000 0.721065 0.880188 P\n",
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"density": 7.8775271830912885,
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"volume": 154.14415256381773,
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"formula_full": "Nb4 Co4 P4",
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{
"id": "mp-10402",
"created_at": "2022-09-04T14:40:14.308186Z",
"structure_string": "Ti1 Tl2 F6\n1.0\n3.019712 -5.230294 0.000000\n3.019712 5.230294 0.000000\n0.000000 0.000000 4.951724\nTi Tl F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.310919 Tl\n0.333333 0.666667 0.689081 Tl\n0.849800 0.150200 0.784475 F\n0.849800 0.699601 0.784475 F\n0.300399 0.150200 0.784475 F\n0.150200 0.849800 0.215525 F\n0.150200 0.300399 0.215525 F\n0.699601 0.849800 0.215525 F\n",
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{
"id": "mp-1028156",
"created_at": "2022-09-04T14:40:14.344317Z",
"structure_string": "Ca1 Y1 Mg14\n1.0\n6.616027 0.000000 -0.000000\n-3.308013 5.729646 0.000000\n-0.000000 0.000000 10.453520\nCa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Ca\n0.166667 0.333333 0.625000 Y\n0.171252 0.835626 0.125000 Mg\n0.173157 0.836578 0.625000 Mg\n0.664374 0.328748 0.125000 Mg\n0.663422 0.326843 0.625000 Mg\n0.664374 0.835626 0.125000 Mg\n0.663422 0.836578 0.625000 Mg\n0.336566 0.163434 0.376442 Mg\n0.336566 0.163434 0.873558 Mg\n0.336566 0.673133 0.376442 Mg\n0.336566 0.673133 0.873558 Mg\n0.826867 0.163434 0.376442 Mg\n0.826867 0.163434 0.873558 Mg\n0.833333 0.666667 0.375012 Mg\n0.833333 0.666667 0.874988 Mg\n",
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:14.330343Z",
"structure_string": "K6 Nd6 I20\n1.0\n14.469599 0.000000 0.000000\n0.000000 9.102952 0.000000\n0.000000 0.555519 9.983852\nK Nd I\n6 6 20\ndirect\n0.844914 0.204330 0.281750 K\n0.344914 0.795670 0.718250 K\n0.657781 0.709694 0.754864 K\n0.686464 0.738863 0.264619 K\n0.186464 0.261137 0.735381 K\n0.157781 0.290306 0.245136 K\n0.812497 0.270779 0.802900 Nd\n0.568498 0.175892 0.948992 Nd\n0.068498 0.824108 0.051008 Nd\n0.312497 0.729221 0.197100 Nd\n0.988211 0.688416 0.534308 Nd\n0.488211 0.311584 0.465692 Nd\n0.989601 0.174000 0.985214 I\n0.322064 0.084843 0.445896 I\n0.606498 0.110584 0.273987 I\n0.553908 0.039845 0.664817 I\n0.250644 0.018747 0.033691 I\n0.750644 0.981253 0.966309 I\n0.053908 0.960155 0.335183 I\n0.106498 0.889416 0.726013 I\n0.822064 0.915157 0.554104 I\n0.489601 0.826000 0.014786 I\n0.475843 0.672366 0.442361 I\n0.197257 0.558461 0.988537 I\n0.919984 0.596701 0.831792 I\n0.926291 0.605190 0.234941 I\n0.199547 0.588896 0.455597 I\n0.699547 0.411104 0.544403 I\n0.426291 0.394810 0.765059 I\n0.419984 0.403299 0.168208 I\n0.697257 0.441539 0.011463 I\n0.975843 0.327634 0.557639 I\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"I"
],
"chemical_system": "I-K-Nd",
"density": 4.593995564162989,
"density_atomic": 0.024333977134428406,
"volume": 1315.033700542337,
"volume_molar": 24.747868902530133,
"formula_full": "K6 Nd6 I20",
"formula_reduced": "K3Nd3I10",
"formula_anonymous": "A3B3C10",
"energy": -115.98834084,
"energy_per_atom": -3.62463565125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.40834084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.769000Z",
"spacegroup": 4
},
{
"id": "mp-1069250",
"created_at": "2022-09-04T14:40:14.336771Z",
"structure_string": "Hg1 N1 Cl3\n1.0\n4.130240 0.000000 0.000000\n0.000000 4.130240 0.000000\n0.000000 0.000000 8.011948\nHg N Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.706638 Cl\n0.000000 0.000000 0.293362 Cl\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Hg",
"N",
"Cl"
],
"chemical_system": "Cl-Hg-N",
"density": 3.8994691757749895,
"density_atomic": 0.03658316751176789,
"volume": 136.67487918840337,
"volume_molar": 16.461507216571192,
"formula_full": "Hg1 N1 Cl3",
"formula_reduced": "HgNCl3",
"formula_anonymous": "ABC3",
"energy": -11.6122232,
"energy_per_atom": -2.32244464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.7702232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3196951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.065000Z",
"spacegroup": 123
}
]
}