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{
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"results": [
{
"id": "mp-559643",
"created_at": "2022-09-04T14:46:53.170545Z",
"structure_string": "Rb4 Mn2 P4 S12\n1.0\n12.585760 0.000000 0.000000\n0.000000 6.183051 0.000000\n0.000000 5.121379 7.684523\nRb Mn P S\n4 2 4 12\ndirect\n0.326232 0.203636 0.525414 Rb\n0.673768 0.796364 0.474586 Rb\n0.826232 0.796364 0.974586 Rb\n0.173768 0.203636 0.025414 Rb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.460247 0.845307 0.123768 P\n0.039753 0.845307 0.623768 P\n0.960247 0.154693 0.376232 P\n0.539753 0.154693 0.876232 P\n0.075122 0.033923 0.740285 S\n0.664562 0.278202 0.952527 S\n0.068062 0.448776 0.253202 S\n0.924878 0.966077 0.259715 S\n0.424878 0.033923 0.240285 S\n0.335438 0.721798 0.047473 S\n0.431938 0.448776 0.753202 S\n0.568062 0.551224 0.246798 S\n0.575122 0.966077 0.759715 S\n0.164562 0.721798 0.547473 S\n0.931938 0.551224 0.746798 S\n0.835438 0.278202 0.452527 S\n",
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{
"id": "mp-1197777",
"created_at": "2022-09-04T14:43:16.501453Z",
"structure_string": "Mn2 Tl4 H24 S4 O28\n1.0\n0.050333 0.000000 6.339344\n9.048295 0.000000 -2.587660\n0.000000 12.843190 0.000000\nMn Tl H S O\n2 4 24 4 28\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.344147 0.618726 0.136628 Tl\n0.655853 0.881274 0.636628 Tl\n0.655853 0.381274 0.863372 Tl\n0.344147 0.118726 0.363372 Tl\n0.327274 0.721704 0.400864 H\n0.672726 0.778296 0.900864 H\n0.672726 0.278296 0.599136 H\n0.327274 0.221704 0.099136 H\n0.095026 0.748563 0.368713 H\n0.904974 0.751437 0.868713 H\n0.904974 0.251437 0.631287 H\n0.095026 0.248563 0.131287 H\n0.927648 0.224064 0.395674 H\n0.072352 0.275936 0.895674 H\n0.072352 0.775936 0.604326 H\n0.927648 0.724064 0.104326 H\n0.991242 0.348714 0.309161 H\n0.008758 0.151286 0.809161 H\n0.008758 0.651286 0.690839 H\n0.991242 0.848714 0.190839 H\n0.349281 0.400940 0.565939 H\n0.650719 0.099060 0.065939 H\n0.650719 0.599060 0.434061 H\n0.349281 0.900940 0.934061 H\n0.334160 0.524476 0.646622 H\n0.665840 0.975524 0.146622 H\n0.665840 0.475524 0.353378 H\n0.334160 0.024476 0.853378 H\n0.734871 0.905033 0.359967 S\n0.265129 0.594967 0.859967 S\n0.265129 0.094967 0.640033 S\n0.734871 0.405033 0.140033 S\n0.594177 0.916007 0.268817 O\n0.405823 0.583993 0.768817 O\n0.405823 0.083993 0.731183 O\n0.594177 0.416007 0.231183 O\n0.781492 0.042798 0.423483 O\n0.218508 0.457202 0.923483 O\n0.218508 0.957202 0.576517 O\n0.781492 0.542798 0.076517 O\n0.612324 0.779403 0.427440 O\n0.387676 0.720597 0.927440 O\n0.387676 0.220597 0.572560 O\n0.612324 0.279403 0.072560 O\n0.945783 0.877825 0.323161 O\n0.054217 0.622175 0.823161 O\n0.054217 0.122175 0.676839 O\n0.945783 0.377825 0.176839 O\n0.170444 0.672460 0.386965 O\n0.829556 0.827540 0.886965 O\n0.829556 0.327540 0.613035 O\n0.170444 0.172460 0.113035 O\n0.019558 0.326113 0.382633 O\n0.980442 0.173887 0.882633 O\n0.980442 0.673887 0.617367 O\n0.019558 0.826113 0.117367 O\n0.307034 0.494509 0.572386 O\n0.692966 0.005491 0.072386 O\n0.692966 0.505491 0.427614 O\n0.307034 0.994509 0.927614 O\n",
"nsites": 62,
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"elements": [
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"S",
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],
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"volume": 738.3614058236949,
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"formula_full": "Mn2 Tl4 H24 S4 O28",
"formula_reduced": "MnTl2H12(SO7)2",
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"spacegroup": 14
},
{
"id": "mp-39160",
"created_at": "2022-09-04T14:39:24.347840Z",
"structure_string": "Ca2 Ti2 Fe2 P6 O24\n1.0\n7.729447 -4.331904 0.000000\n7.729447 4.331904 0.000000\n5.301668 0.000000 7.099440\nCa Ti Fe P O\n2 2 2 6 24\ndirect\n0.997781 0.997781 0.997781 Ca\n0.497781 0.497781 0.497781 Ca\n0.147489 0.147489 0.147489 Ti\n0.647489 0.647489 0.647489 Ti\n0.352228 0.352228 0.352228 Fe\n0.852228 0.852228 0.852228 Fe\n0.459763 0.041541 0.750866 P\n0.750866 0.459763 0.041541 P\n0.041541 0.750866 0.459763 P\n0.959763 0.250866 0.541541 P\n0.250866 0.541541 0.959763 P\n0.541541 0.959763 0.250866 P\n0.507087 0.120757 0.296790 O\n0.120757 0.296790 0.507087 O\n0.271797 0.058318 0.921572 O\n0.296790 0.507087 0.120757 O\n0.620757 0.007087 0.796790 O\n0.436935 0.226750 0.582998 O\n0.921572 0.271797 0.058318 O\n0.582998 0.436935 0.226750 O\n0.998631 0.206429 0.372269 O\n0.226750 0.582998 0.436935 O\n0.936935 0.082998 0.726750 O\n0.206429 0.372269 0.998631 O\n0.796790 0.620757 0.007087 O\n0.058318 0.921572 0.271797 O\n0.771797 0.421572 0.558318 O\n0.007087 0.796790 0.620757 O\n0.421572 0.558318 0.771797 O\n0.082998 0.726750 0.936935 O\n0.558318 0.771797 0.421572 O\n0.372269 0.998631 0.206429 O\n0.706429 0.498631 0.872269 O\n0.726750 0.936935 0.082998 O\n0.872269 0.706429 0.498631 O\n0.498631 0.872269 0.706429 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ca-Fe-O-P-Ti",
"density": 2.994714186383907,
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"volume": 475.42425654558724,
"volume_molar": 7.952977204544106,
"formula_full": "Ca2 Ti2 Fe2 P6 O24",
"formula_reduced": "CaTiFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -292.24603942,
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"updated_at": "2021-11-28T01:34:25.094000Z",
"spacegroup": 161
},
{
"id": "mp-1217055",
"created_at": "2022-09-04T14:48:26.165503Z",
"structure_string": "Ti2 Al2 Fe2 O10\n1.0\n1.871771 -4.882911 0.000000\n1.871771 4.882911 0.000000\n0.000000 0.000000 9.745326\nTi Al Fe O\n2 2 2 10\ndirect\n0.131997 0.868003 0.064501 Ti\n0.868003 0.131997 0.564501 Ti\n0.809768 0.190232 0.250953 Al\n0.190232 0.809768 0.750953 Al\n0.862489 0.137511 0.930368 Fe\n0.137511 0.862489 0.430368 Fe\n0.695752 0.304248 0.419274 O\n0.312311 0.687689 0.584935 O\n0.687689 0.312311 0.084935 O\n0.304248 0.695752 0.919274 O\n0.945662 0.054338 0.384325 O\n0.046632 0.953368 0.621003 O\n0.953368 0.046632 0.121003 O\n0.054338 0.945662 0.884325 O\n0.253815 0.746185 0.244641 O\n0.746185 0.253815 0.744641 O\n",
"nsites": 16,
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"elements": [
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],
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"density_atomic": 0.08981773365653302,
"volume": 178.13854067154162,
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"formula_full": "Ti2 Al2 Fe2 O10",
"formula_reduced": "TiAlFeO5",
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"spacegroup": 36
},
{
"id": "mp-1174095",
"created_at": "2022-09-04T14:44:13.121004Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.939612 0.000000 0.000000\n0.000000 5.926150 0.000000\n0.000000 0.081088 8.108976\nLi Mn Co O\n5 1 2 8\ndirect\n0.000000 0.007575 0.513303 Li\n0.500000 0.249048 0.254685 Li\n0.000000 0.492591 0.990491 Li\n0.500000 0.762794 0.742043 Li\n0.500000 0.237079 0.743620 Li\n0.000000 0.003962 0.990988 Mn\n0.000000 0.487119 0.510007 Co\n0.500000 0.754803 0.261302 Co\n0.000000 0.513458 0.270044 O\n0.500000 0.773287 0.006801 O\n0.000000 0.997935 0.766849 O\n0.500000 0.267869 0.497548 O\n0.000000 0.501737 0.722010 O\n0.500000 0.741593 0.492795 O\n0.000000 0.987014 0.237014 O\n0.500000 0.222136 0.000500 O\n",
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"formula_full": "Li5 Mn1 Co2 O8",
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"updated_at": "2021-11-28T01:36:35.199000Z",
"spacegroup": 6
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{
"id": "mp-561000",
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"structure_string": "Cs4 K1 Li1 Fe2 F12\n1.0\n10.654607 -3.227112 0.000000\n10.654607 3.227112 0.000000\n9.677166 0.000000 5.503395\nCs K Li Fe F\n4 1 1 2 12\ndirect\n0.284527 0.284527 0.284527 Cs\n0.715473 0.715473 0.715473 Cs\n0.866648 0.866648 0.866648 Cs\n0.133352 0.133352 0.133352 Cs\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Li\n0.415815 0.415815 0.415815 Fe\n0.584185 0.584185 0.584185 Fe\n0.328146 0.763389 0.763389 F\n0.236611 0.671854 0.236611 F\n0.763389 0.328146 0.763389 F\n0.763389 0.763389 0.328146 F\n0.236611 0.236611 0.671854 F\n0.671854 0.236611 0.236611 F\n0.406029 0.406029 0.819741 F\n0.180259 0.593971 0.593971 F\n0.593971 0.593971 0.180259 F\n0.593971 0.180259 0.593971 F\n0.406029 0.819741 0.406029 F\n0.819741 0.406029 0.406029 F\n",
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{
"id": "mp-767438",
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"structure_string": "Y2 Fe2 Ge4 O14\n1.0\n4.347950 5.426554 0.000000\n-4.347950 5.426554 0.000000\n0.000000 3.058118 5.990409\nY Fe Ge O\n2 2 4 14\ndirect\n0.206856 0.793144 0.000000 Y\n0.793144 0.206856 0.000000 Y\n0.303686 0.696314 0.500000 Fe\n0.696314 0.303686 0.500000 Fe\n0.219145 0.219145 0.483139 Ge\n0.780855 0.780855 0.516861 Ge\n0.696757 0.696757 0.076520 Ge\n0.303243 0.303243 0.923480 Ge\n0.432108 0.786338 0.170977 O\n0.213662 0.567892 0.829023 O\n0.567892 0.213662 0.829023 O\n0.786338 0.432108 0.170977 O\n0.365365 0.365365 0.541066 O\n0.634635 0.634635 0.458934 O\n0.316528 0.316528 0.185766 O\n0.683472 0.683472 0.814234 O\n0.131706 0.131706 0.968929 O\n0.868294 0.868294 0.031071 O\n0.275350 0.947556 0.596672 O\n0.052444 0.724650 0.403328 O\n0.724650 0.052444 0.403328 O\n0.947556 0.275350 0.596672 O\n",
"nsites": 22,
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"formula_full": "Y2 Fe2 Ge4 O14",
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{
"id": "mp-776107",
"created_at": "2022-09-04T14:41:53.208580Z",
"structure_string": "Li4 Fe2 F10\n1.0\n5.271958 0.000000 0.000000\n-2.356464 5.202973 0.000000\n-0.402930 -2.389719 6.582576\nLi Fe F\n4 2 10\ndirect\n0.498947 0.998624 0.500008 Li\n0.190555 0.330178 0.228343 Li\n0.805482 0.665523 0.770799 Li\n0.489119 0.992482 0.000295 Li\n0.877082 0.749107 0.275061 Fe\n0.119692 0.246314 0.724068 Fe\n0.566820 0.390588 0.182739 F\n0.843636 0.349915 0.632438 F\n0.199860 0.151666 0.431712 F\n0.153077 0.646270 0.367313 F\n0.348605 0.067338 0.764519 F\n0.797096 0.844618 0.567202 F\n0.968238 0.210768 0.961227 F\n0.031989 0.785486 0.038167 F\n0.430316 0.605018 0.816690 F\n0.646670 0.926742 0.234815 F\n",
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"formula_full": "Li4 Fe2 F10",
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{
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