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{
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{
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{
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"structure_string": "Tc1 As3\n1.0\n0.000000 3.216448 3.216448\n3.216448 0.000000 3.216448\n3.216448 3.216448 0.000000\nTc As\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.250000 0.250000 0.250000 As\n0.750000 0.750000 0.750000 As\n0.500000 0.500000 0.500000 As\n",
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{
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"structure_string": "U4 Se4 S4\n1.0\n4.079518 0.000000 0.000000\n0.000000 7.316929 0.000000\n0.000000 0.000000 8.667688\nU Se S\n4 4 4\ndirect\n0.250000 0.226644 0.873051 U\n0.750000 0.773356 0.126949 U\n0.250000 0.726644 0.626949 U\n0.750000 0.273356 0.373051 U\n0.750000 0.029591 0.664075 Se\n0.250000 0.970409 0.335925 Se\n0.750000 0.529591 0.835925 Se\n0.250000 0.470409 0.164075 Se\n0.250000 0.854638 0.929617 S\n0.750000 0.145362 0.070383 S\n0.250000 0.354638 0.570383 S\n0.750000 0.645362 0.429617 S\n",
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{
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"structure_string": "Rb1 S1\n1.0\n4.012579 0.000000 0.000000\n0.000000 4.012579 0.000000\n0.000000 0.000000 4.012579\nRb S\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 S\n",
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"formula_full": "Rb1 S1",
"formula_reduced": "RbS",
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"updated_at": "2021-11-28T01:38:02.388000Z",
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},
{
"id": "mp-745173",
"created_at": "2022-09-04T14:47:14.896192Z",
"structure_string": "Na3 Cd4 P6 H10 Cl3 O24\n1.0\n9.322484 0.000000 0.000000\n4.106354 8.468955 0.000000\n2.263791 3.996501 9.391788\nNa Cd P H Cl O\n3 4 6 10 3 24\ndirect\n0.980383 0.791190 0.795373 Na\n0.949975 0.798827 0.406451 Na\n0.960168 0.222169 0.504232 Na\n0.251485 0.001996 0.099680 Cd\n0.767719 0.510124 0.740710 Cd\n0.751044 0.286016 0.153283 Cd\n0.301229 0.979832 0.757907 Cd\n0.623173 0.006603 0.177142 P\n0.819786 0.747111 0.141964 P\n0.292630 0.748030 0.621758 P\n0.403583 0.630581 0.166158 P\n0.272152 0.486163 0.147032 P\n0.627846 0.052212 0.590866 P\n0.795263 0.563862 0.960456 H\n0.567666 0.981761 0.443481 H\n0.754814 0.629609 0.246366 H\n0.662264 0.485345 0.551247 H\n0.376658 0.623820 0.843389 H\n0.156352 0.334512 0.879524 H\n0.384920 0.716721 0.420593 H\n0.452541 0.263409 0.653729 H\n0.386990 0.313279 0.204609 H\n0.283001 0.340525 0.950780 H\n0.139429 0.420111 0.591422 Cl\n0.056737 0.061909 0.914401 Cl\n0.020818 0.108745 0.271059 Cl\n0.819614 0.751912 0.645788 O\n0.728690 0.141258 0.487808 O\n0.826105 0.743585 0.999550 O\n0.672360 0.949016 0.327137 O\n0.942856 0.767432 0.196139 O\n0.405362 0.771228 0.015428 O\n0.721681 0.873614 0.717577 O\n0.167143 0.239691 0.584885 O\n0.425836 0.717133 0.502237 O\n0.421663 0.680396 0.746507 O\n0.152157 0.723406 0.556061 O\n0.821698 0.456109 0.950490 O\n0.188639 0.928745 0.618818 O\n0.263375 0.535556 0.986890 O\n0.564649 0.483672 0.222029 O\n0.317465 0.719332 0.272300 O\n0.126871 0.483049 0.244108 O\n0.213328 0.606304 0.709856 O\n0.659832 0.158805 0.066134 O\n0.766173 0.415098 0.594737 O\n0.512933 0.017646 0.528909 O\n0.508138 0.138468 0.696376 O\n0.257453 0.262398 0.928212 O\n0.477352 0.986505 0.162210 O\n",
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"elements": [
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],
"chemical_system": "Cd-Cl-H-Na-O-P",
"density": 2.698255661934944,
"density_atomic": 0.0674311011418516,
"volume": 741.4976050119275,
"volume_molar": 8.93080590116942,
"formula_full": "Na3 Cd4 P6 H10 Cl3 O24",
"formula_reduced": "Na3Cd4P6H10(ClO8)3",
"formula_anonymous": "A3B3C4D6E10F24",
"energy": -278.15395546,
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"energy_uncorrected": -259.82395546,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.476000Z",
"spacegroup": 1
},
{
"id": "mp-758386",
"created_at": "2022-09-04T14:47:15.109463Z",
"structure_string": "Li8 V2 P12 O36\n1.0\n3.908430 6.233049 0.000000\n-3.908430 6.233049 0.000000\n0.000000 0.963393 13.962053\nLi V P O\n8 2 12 36\ndirect\n0.960262 0.699751 0.924863 Li\n0.699751 0.960262 0.424863 Li\n0.782668 0.559915 0.547364 Li\n0.559915 0.782668 0.047364 Li\n0.440085 0.217332 0.952636 Li\n0.217332 0.440085 0.452636 Li\n0.300249 0.039738 0.575137 Li\n0.039738 0.300249 0.075137 Li\n0.372232 0.627768 0.750000 V\n0.627768 0.372232 0.250000 V\n0.963567 0.852973 0.613564 P\n0.852973 0.963567 0.113564 P\n0.630601 0.907399 0.751157 P\n0.907399 0.630601 0.251157 P\n0.769693 0.399813 0.889785 P\n0.399813 0.769693 0.389785 P\n0.600187 0.230307 0.610215 P\n0.230307 0.600187 0.110215 P\n0.092601 0.369399 0.748843 P\n0.369399 0.092601 0.248843 P\n0.147027 0.036433 0.886436 P\n0.036433 0.147027 0.386436 P\n0.865748 0.815494 0.714330 O\n0.913305 0.754059 0.534845 O\n0.815494 0.865748 0.214330 O\n0.754059 0.913305 0.034845 O\n0.630085 0.901650 0.857433 O\n0.901650 0.630085 0.357433 O\n0.812520 0.504358 0.968760 O\n0.523572 0.811857 0.698042 O\n0.859563 0.448500 0.788322 O\n0.504358 0.812520 0.468760 O\n0.811857 0.523572 0.198042 O\n0.448500 0.859563 0.288322 O\n0.903324 0.157263 0.901924 O\n0.189040 0.822121 0.868541 O\n0.557752 0.431477 0.872569 O\n0.157263 0.903324 0.401924 O\n0.568523 0.442248 0.627431 O\n0.822121 0.189040 0.368541 O\n0.177879 0.810960 0.631459 O\n0.431477 0.557752 0.372569 O\n0.842737 0.096676 0.598076 O\n0.442248 0.568523 0.127431 O\n0.810960 0.177879 0.131459 O\n0.096676 0.842737 0.098076 O\n0.551500 0.140437 0.711678 O\n0.188143 0.476428 0.801958 O\n0.495642 0.187480 0.531240 O\n0.140437 0.551500 0.211678 O\n0.476428 0.188143 0.301958 O\n0.187480 0.495642 0.031240 O\n0.098350 0.369915 0.642567 O\n0.369915 0.098350 0.142567 O\n0.245941 0.086695 0.965155 O\n0.184506 0.134252 0.785670 O\n0.086695 0.245941 0.465155 O\n0.134252 0.184506 0.285670 O\n",
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],
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"volume": 680.2713128847112,
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"formula_full": "Li8 V2 P12 O36",
"formula_reduced": "Li4V(PO3)6",
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"updated_at": "2021-11-28T01:38:00.759000Z",
"spacegroup": 15
}
]
}