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{
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},
{
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"structure_string": "Na2 Ag1 As1 Br6\n1.0\n0.000000 5.434647 5.434647\n5.434647 0.000000 5.434647\n5.434647 5.434647 0.000000\nNa Ag As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.755627 0.244373 0.244373 Br\n0.244373 0.244373 0.755627 Br\n0.244373 0.755627 0.755627 Br\n0.244373 0.755627 0.244373 Br\n0.755627 0.244373 0.755627 Br\n0.755627 0.755627 0.244373 Br\n",
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"formula_full": "Na2 Ag1 As1 Br6",
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{
"id": "mp-1112580",
"created_at": "2022-09-04T14:47:13.659604Z",
"structure_string": "Cs2 Li1 Nb1 F6\n1.0\n0.000000 4.410429 4.410429\n4.410429 0.000000 4.410429\n4.410429 4.410429 0.000000\nCs Li Nb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Nb\n0.757941 0.242059 0.242059 F\n0.242059 0.242059 0.757941 F\n0.242059 0.757941 0.757941 F\n0.242059 0.757941 0.242059 F\n0.757941 0.242059 0.757941 F\n0.757941 0.757941 0.242059 F\n",
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"formula_full": "Cs2 Li1 Nb1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-865762",
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"structure_string": "Tl1 W2 Cl6 O2\n1.0\n1.934311 6.724123 0.000000\n-1.934311 6.724123 0.000000\n0.000000 3.706959 10.866452\nTl W Cl O\n1 2 6 2\ndirect\n0.500000 0.500000 0.500000 Tl\n0.005077 0.005077 0.835001 W\n0.994923 0.994923 0.164999 W\n0.132307 0.132307 0.957271 Cl\n0.872288 0.872288 0.733700 Cl\n0.143186 0.143186 0.642462 Cl\n0.856814 0.856814 0.357538 Cl\n0.127712 0.127712 0.266300 Cl\n0.867693 0.867693 0.042729 Cl\n0.503249 0.503249 0.841664 O\n0.496751 0.496751 0.158336 O\n",
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"elements": [
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],
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"density_atomic": 0.03891463603428003,
"volume": 282.66999568774236,
"volume_molar": 15.475259115092523,
"formula_full": "Tl1 W2 Cl6 O2",
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"spacegroup": 12
},
{
"id": "mp-998333",
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"structure_string": "Cs1 Ca1 I3\n1.0\n4.408459 4.408643 0.000000\n-4.408459 4.408643 0.000000\n0.000000 0.001136 6.231499\nCs Ca I\n1 1 3\ndirect\n0.000171 0.000171 0.997980 Cs\n0.505202 0.505202 0.482575 Ca\n0.503799 0.001109 0.486832 I\n0.492636 0.492636 0.983670 I\n0.001109 0.503799 0.486832 I\n",
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"formula_full": "Cs1 Ca1 I3",
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"energy": -16.58662383,
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{
"id": "mp-935669",
"created_at": "2022-09-04T14:47:13.847013Z",
"structure_string": "Li10 V4 P10 O36\n1.0\n9.362992 0.000000 0.000000\n-1.197004 10.544163 0.000000\n-0.168361 -0.379129 6.500691\nLi V P O\n10 4 10 36\ndirect\n0.873990 0.982470 0.044427 Li\n0.358486 0.827604 0.130722 Li\n0.659551 0.120103 0.210469 Li\n0.588151 0.554293 0.275848 Li\n0.862253 0.343135 0.367343 Li\n0.137747 0.656865 0.632657 Li\n0.411849 0.445707 0.724152 Li\n0.340449 0.879897 0.789531 Li\n0.641514 0.172396 0.869278 Li\n0.126010 0.017530 0.955573 Li\n0.050415 0.673848 0.232604 V\n0.403542 0.231214 0.356476 V\n0.596458 0.768786 0.643524 V\n0.949585 0.326152 0.767396 V\n0.800348 0.482677 0.046777 P\n0.401310 0.223319 0.013327 P\n0.101436 0.171579 0.271849 P\n0.824994 0.837285 0.418546 P\n0.348870 0.719936 0.416961 P\n0.651130 0.280064 0.583039 P\n0.175006 0.162715 0.581454 P\n0.898564 0.828421 0.728151 P\n0.598690 0.776681 0.986673 P\n0.199652 0.517323 0.953223 P\n0.687961 0.970103 0.015964 O\n0.905627 0.658049 0.076891 O\n0.318769 0.418395 0.036095 O\n0.166944 0.676139 0.067811 O\n0.524272 0.732257 0.112044 O\n0.754605 0.389828 0.180056 O\n0.482527 0.218786 0.161268 O\n0.046018 0.991382 0.169822 O\n0.814177 0.022668 0.325403 O\n0.238488 0.227857 0.249972 O\n0.916674 0.677111 0.369787 O\n0.021276 0.359153 0.260620 O\n0.387209 0.919176 0.340064 O\n0.413751 0.539452 0.347854 O\n0.596118 0.257241 0.421372 O\n0.696279 0.734142 0.448157 O\n0.201955 0.679357 0.396478 O\n0.100849 0.077563 0.427633 O\n0.899151 0.922437 0.572367 O\n0.798045 0.320643 0.603522 O\n0.303721 0.265858 0.551843 O\n0.403882 0.742759 0.578628 O\n0.586249 0.460548 0.652146 O\n0.612791 0.080824 0.659936 O\n0.978724 0.640847 0.739380 O\n0.083326 0.322889 0.630213 O\n0.761512 0.772143 0.750028 O\n0.185823 0.977332 0.674597 O\n0.953982 0.008618 0.830178 O\n0.517473 0.781214 0.838732 O\n0.245395 0.610172 0.819944 O\n0.475728 0.267743 0.887956 O\n0.833056 0.323861 0.932189 O\n0.681231 0.581605 0.963905 O\n0.094373 0.341951 0.923109 O\n0.312039 0.029897 0.984036 O\n",
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"formula_full": "Li10 V4 P10 O36",
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{
"id": "mp-1206806",
"created_at": "2022-09-04T14:47:14.227554Z",
"structure_string": "Cr1 Ag3 F6\n1.0\n0.000000 4.289333 4.289333\n4.289333 0.000000 4.289333\n4.289333 4.289333 0.000000\nCr Ag F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n0.500000 0.500000 0.500000 Ag\n0.774256 0.225744 0.225744 F\n0.225744 0.774256 0.774256 F\n0.225744 0.774256 0.225744 F\n0.774256 0.225744 0.774256 F\n0.225744 0.225744 0.774256 F\n0.774256 0.774256 0.225744 F\n",
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"formula_full": "Cr1 Ag3 F6",
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{
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"structure_string": "Mg2 Al4 Fe1 P4 O24\n1.0\n-5.139987 0.000000 0.000000\n2.545179 6.812531 0.000000\n-0.207587 -1.780948 -11.627536\nMg Al Fe P O\n2 4 1 4 24\ndirect\n0.045587 0.079963 0.269975 Mg\n0.954413 0.920037 0.730025 Mg\n0.000000 0.500000 0.000000 Al\n0.068570 0.603288 0.308069 Al\n0.931430 0.396712 0.691931 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Fe\n0.346476 0.727515 0.559912 P\n0.653524 0.272485 0.440088 P\n0.433120 0.862668 0.137201 P\n0.566880 0.137332 0.862799 P\n0.260298 0.586787 0.650543 O\n0.739702 0.413213 0.349457 O\n0.271562 0.615809 0.438515 O\n0.728438 0.384191 0.561485 O\n0.736332 0.997310 0.867870 O\n0.263668 0.002690 0.132130 O\n0.389121 0.786172 0.253451 O\n0.610879 0.213828 0.746549 O\n0.352509 0.697162 0.033090 O\n0.647491 0.302838 0.966910 O\n0.195558 0.882286 0.586045 O\n0.804442 0.117714 0.413955 O\n0.139023 0.369385 0.231645 O\n0.860977 0.630615 0.768355 O\n0.976291 0.830414 0.359190 O\n0.023709 0.169586 0.640810 O\n0.748715 0.983811 0.133817 O\n0.251285 0.016189 0.866183 O\n0.669579 0.837926 0.576177 O\n0.330421 0.162074 0.423823 O\n0.127561 0.301605 0.041177 O\n0.872439 0.698395 0.958823 O\n0.916937 0.543948 0.155910 O\n0.083063 0.456052 0.844090 O\n",
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{
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"structure_string": "Mn3 Fe2 Co3 O16\n1.0\n5.699148 -0.010663 -0.058586\n-2.858842 4.952218 -0.002055\n-0.092082 -0.056326 9.080205\nMn Fe Co O\n3 2 3 16\ndirect\n0.663972 0.833270 0.214962 Mn\n0.834448 0.664259 0.712915 Mn\n0.834055 0.168422 0.713392 Mn\n0.333179 0.666208 0.490972 Fe\n0.666585 0.334294 0.993459 Fe\n0.168162 0.834828 0.209725 Co\n0.167766 0.333945 0.209059 Co\n0.332816 0.165640 0.708081 Co\n0.165687 0.841675 0.603365 O\n0.044000 0.521604 0.329001 O\n0.329521 0.665242 0.103668 O\n0.007492 0.004651 0.317412 O\n0.005394 0.002154 0.818210 O\n0.165780 0.321621 0.603888 O\n0.477191 0.963213 0.334151 O\n0.476878 0.516388 0.333953 O\n0.319803 0.159848 0.108555 O\n0.672562 0.835558 0.598357 O\n0.513091 0.473013 0.832226 O\n0.513450 0.040004 0.832315 O\n0.663639 0.330916 0.603098 O\n0.840201 0.675432 0.104053 O\n0.964767 0.481843 0.837149 O\n0.839564 0.166172 0.103756 O\n",
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{
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"structure_string": "Ca6 In6 N10\n1.0\n6.514538 0.119515 -0.327253\n-0.597925 7.185363 0.227106\n-2.764141 -2.756720 7.998578\nCa In N\n6 6 10\ndirect\n0.817992 0.426873 0.592842 Ca\n0.182008 0.573127 0.407158 Ca\n0.684626 0.861645 0.894097 Ca\n0.315374 0.138355 0.105903 Ca\n0.609787 0.603550 0.196461 Ca\n0.390213 0.396450 0.803539 Ca\n0.890511 0.305705 0.963749 In\n0.109489 0.694295 0.036251 In\n0.725068 0.940397 0.562190 In\n0.274932 0.059603 0.437810 In\n0.172203 0.848713 0.726160 In\n0.827797 0.151287 0.273840 In\n0.977990 0.050877 0.821607 N\n0.022010 0.949123 0.178393 N\n0.872450 0.688460 0.483637 N\n0.127550 0.311540 0.516363 N\n0.764933 0.533198 0.847285 N\n0.235067 0.466802 0.152715 N\n0.410415 0.883504 0.606183 N\n0.589585 0.116496 0.393817 N\n0.359431 0.738186 0.934737 N\n0.640569 0.261814 0.065263 N\n",
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"elements": [
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"In",
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],
"chemical_system": "Ca-In-N",
"density": 4.774514146491185,
"density_atomic": 0.05914868933975777,
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"formula_full": "Ca6 In6 N10",
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"updated_at": "2021-11-28T01:37:58.556000Z",
"spacegroup": 2
},
{
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"created_at": "2022-09-04T14:47:13.292827Z",
"structure_string": "Nb8 Fe2 Sb4 Pd1\n1.0\n0.000000 0.000000 4.956895\n-5.288007 5.288007 2.478447\n-5.288007 -5.288007 -2.478447\nNb Fe Sb Pd\n8 2 4 1\ndirect\n0.412594 0.878504 0.718138 Nb\n0.572960 0.121496 0.281862 Nb\n0.927040 0.281862 0.121496 Nb\n0.087406 0.718138 0.878504 Nb\n0.708903 0.718138 0.121496 Nb\n0.305544 0.281862 0.878504 Nb\n0.791097 0.121496 0.718138 Nb\n0.194456 0.878504 0.281862 Nb\n0.250000 0.000000 0.000000 Fe\n0.750000 0.000000 0.000000 Fe\n0.376678 0.500000 0.198614 Sb\n0.678064 0.500000 0.801386 Sb\n0.821936 0.801386 0.500000 Sb\n0.123322 0.198614 0.500000 Sb\n0.250000 0.500000 0.500000 Pd\n",
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"elements": [
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],
"chemical_system": "Fe-Nb-Pd-Sb",
"density": 8.675892606706817,
"density_atomic": 0.054108749998847745,
"volume": 277.2194885359471,
"volume_molar": 11.129698542524533,
"formula_full": "Nb8 Fe2 Sb4 Pd1",
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"updated_at": "2021-11-28T01:37:58.872000Z",
"spacegroup": 121
},
{
"id": "mp-1212166",
"created_at": "2022-09-04T14:47:13.570261Z",
"structure_string": "Li2 Eu2 W4 O16\n1.0\n5.930097 0.000000 0.000000\n0.000000 5.150122 0.000000\n0.000000 4.283865 10.227759\nLi Eu W O\n2 2 4 16\ndirect\n0.692264 0.000000 0.750000 Li\n0.307736 0.000000 0.250000 Li\n0.308824 0.500000 0.750000 Eu\n0.691176 0.500000 0.250000 Eu\n0.829031 0.736693 0.514278 W\n0.170969 0.263307 0.485722 W\n0.829031 0.263307 0.985722 W\n0.170969 0.736693 0.014278 W\n0.895463 0.857110 0.094590 O\n0.104537 0.142890 0.905410 O\n0.895463 0.142890 0.405410 O\n0.104537 0.857110 0.594590 O\n0.371382 0.725346 0.889219 O\n0.628618 0.274654 0.110781 O\n0.371382 0.274654 0.610781 O\n0.628618 0.725346 0.389219 O\n0.913077 0.645071 0.889971 O\n0.086923 0.354929 0.110029 O\n0.913077 0.354929 0.610029 O\n0.086923 0.645071 0.389971 O\n0.631809 0.773637 0.632886 O\n0.368191 0.226363 0.367114 O\n0.631809 0.226363 0.867114 O\n0.368191 0.773637 0.132886 O\n",
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"density_atomic": 0.07683364582155197,
"volume": 312.36315475306986,
"volume_molar": 7.837895359002709,
"formula_full": "Li2 Eu2 W4 O16",
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"updated_at": "2021-11-28T01:37:52.594000Z",
"spacegroup": 13
}
]
}