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{
"id": "mp-1210898",
"created_at": "2022-09-04T14:41:25.052106Z",
"structure_string": "Rb8 Nb4 Cu4 S8\n1.0\n7.367115 0.000000 0.000000\n3.683558 4.876690 0.000000\n3.683558 0.000000 22.267743\nRb Nb Cu S\n8 4 4 8\ndirect\n0.859914 0.123989 0.608905 Rb\n0.531181 0.876011 0.608905 Rb\n0.016097 0.123989 0.391095 Rb\n0.890086 0.376011 0.891095 Rb\n0.592808 0.876011 0.391095 Rb\n0.218819 0.623989 0.891095 Rb\n0.733903 0.376011 0.108906 Rb\n0.157192 0.623989 0.108906 Rb\n0.375000 0.250000 0.250000 Nb\n0.375000 0.750000 0.250000 Nb\n0.375000 0.250000 0.750000 Nb\n0.875000 0.750000 0.750000 Nb\n0.875000 0.250000 0.250000 Cu\n0.875000 0.750000 0.250000 Cu\n0.875000 0.250000 0.750000 Cu\n0.375000 0.750000 0.750000 Cu\n0.159036 0.140007 0.182867 S\n0.658097 0.859993 0.182867 S\n0.700956 0.140007 0.817133 S\n0.590964 0.359993 0.317133 S\n0.481910 0.859993 0.817133 S\n0.091903 0.640007 0.317133 S\n0.049044 0.359993 0.682867 S\n0.268090 0.640007 0.682867 S\n",
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{
"id": "mp-757695",
"created_at": "2022-09-04T14:41:25.081721Z",
"structure_string": "Na5 W14 O42\n1.0\n-7.779166 0.000206 -0.000203\n-3.890300 15.557478 -11.666772\n0.000002 -3.891098 -3.891229\nNa W O\n5 14 42\ndirect\n0.638407 0.715313 0.856078 Na\n0.858432 0.286227 0.147854 Na\n0.068590 0.859110 0.430751 Na\n0.428350 0.141506 0.568973 Na\n0.210785 0.571240 0.282703 Na\n0.965346 0.569843 0.784312 W\n0.893591 0.714449 0.356431 W\n0.818836 0.858873 0.929128 W\n0.679723 0.141852 0.069566 W\n0.605958 0.286292 0.642119 W\n0.537482 0.427902 0.212787 W\n0.750809 0.000299 0.499582 W\n0.393280 0.714132 0.355297 W\n0.467692 0.569358 0.783571 W\n0.321078 0.858769 0.927010 W\n0.250744 0.000233 0.497683 W\n0.108383 0.286643 0.642521 W\n0.177108 0.142009 0.069300 W\n0.037678 0.428226 0.213042 W\n0.856699 0.785370 0.140536 O\n0.789343 0.928492 0.713687 O\n0.929038 0.642977 0.570791 O\n0.857257 0.786130 0.641108 O\n0.930699 0.642886 0.071169 O\n0.789566 0.927055 0.218297 O\n0.857560 0.285718 0.641450 O\n0.571697 0.856203 0.926098 O\n0.927525 0.144176 0.069995 O\n0.787706 0.427501 0.214043 O\n0.643492 0.714459 0.355288 O\n0.715359 0.572111 0.786552 O\n0.710551 0.071942 0.782841 O\n0.712011 0.071935 0.286898 O\n0.642025 0.213384 0.852719 O\n0.576846 0.355808 0.930046 O\n0.643139 0.214557 0.353943 O\n0.497524 0.500485 0.496771 O\n0.575072 0.356362 0.425582 O\n0.497946 0.500360 0.001573 O\n0.431505 0.643209 0.572133 O\n0.428880 0.642297 0.071652 O\n0.283149 0.927834 0.709059 O\n0.283392 0.927580 0.214276 O\n0.357937 0.786139 0.638956 O\n0.357867 0.784860 0.137575 O\n0.358122 0.284499 0.641623 O\n0.428318 0.142626 0.071574 O\n0.286850 0.429205 0.211577 O\n0.215709 0.571449 0.784027 O\n0.071255 0.857152 0.927089 O\n0.143401 0.714608 0.357818 O\n0.500083 0.000853 0.498227 O\n0.003984 0.500982 0.003158 O\n0.142796 0.213985 0.356853 O\n0.005231 0.500550 0.497647 O\n0.142709 0.214613 0.857289 O\n0.069518 0.356770 0.928364 O\n0.216702 0.071815 0.285270 O\n0.070383 0.356138 0.423857 O\n0.216993 0.072382 0.781011 O\n0.001213 0.998626 0.497254 O\n",
"nsites": 61,
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"elements": [
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"W",
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],
"chemical_system": "Na-O-W",
"density": 6.7718995196600495,
"density_atomic": 0.07402247643400214,
"volume": 824.0740237107187,
"volume_molar": 8.135556995812337,
"formula_full": "Na5 W14 O42",
"formula_reduced": "Na5(WO3)14",
"formula_anonymous": "A5B14C42",
"energy": -530.06302797,
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"updated_at": "2021-11-28T01:35:20.364000Z",
"spacegroup": 44
},
{
"id": "mp-1111445",
"created_at": "2022-09-04T14:41:24.386305Z",
"structure_string": "Na3 Ga1 Cl6\n1.0\n0.000000 5.063210 5.063210\n5.063210 0.000000 5.063210\n5.063210 5.063210 0.000000\nNa Ga Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.765272 0.234728 0.234728 Cl\n0.234728 0.234728 0.765272 Cl\n0.234728 0.765272 0.765272 Cl\n0.234728 0.765272 0.234728 Cl\n0.765272 0.234728 0.765272 Cl\n0.765272 0.765272 0.234728 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.2477902183326224,
"density_atomic": 0.038520523719501695,
"volume": 259.6018702346283,
"volume_molar": 15.63359004112186,
"formula_full": "Na3 Ga1 Cl6",
"formula_reduced": "Na3GaCl6",
"formula_anonymous": "AB3C6",
"energy": -35.59503994,
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"updated_at": "2021-11-28T01:35:15.357000Z",
"spacegroup": 225
},
{
"id": "mp-1017484",
"created_at": "2022-09-04T14:41:25.083585Z",
"structure_string": "La2 Mg12 Nb2\n1.0\n5.182758 0.000000 0.000000\n0.000000 6.141735 0.000000\n0.000000 0.000000 11.894590\nLa Mg Nb\n2 12 2\ndirect\n0.500000 0.000000 0.173397 La\n0.500000 0.500000 0.673397 La\n0.500000 0.250337 0.420791 Mg\n0.500000 0.749663 0.420791 Mg\n0.000000 0.735197 0.082003 Mg\n0.000000 0.264803 0.082003 Mg\n0.000000 0.000000 0.341269 Mg\n0.000000 0.500000 0.315294 Mg\n0.500000 0.750337 0.920791 Mg\n0.500000 0.249663 0.920791 Mg\n0.000000 0.235197 0.582003 Mg\n0.000000 0.764803 0.582003 Mg\n0.000000 0.500000 0.841269 Mg\n0.000000 0.000000 0.815294 Mg\n0.500000 0.500000 0.164448 Nb\n0.500000 0.000000 0.664448 Nb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "La-Mg-Nb",
"density": 3.312514045267343,
"density_atomic": 0.04225893048023295,
"volume": 378.6181954482772,
"volume_molar": 14.25057542054198,
"formula_full": "La2 Mg12 Nb2",
"formula_reduced": "LaMg6Nb",
"formula_anonymous": "ABC6",
"energy": -46.16801153,
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"updated_at": "2021-11-28T01:35:23.405000Z",
"spacegroup": 38
},
{
"id": "mp-1306729",
"created_at": "2022-09-04T14:41:25.181822Z",
"structure_string": "Li4 Mn2 Co6 O16\n1.0\n-0.005449 5.779761 -0.003717\n-3.124774 2.890168 4.154935\n5.717639 -0.010753 8.390919\nLi Mn Co O\n4 2 6 16\ndirect\n0.013574 0.500134 0.500119 Li\n0.487282 0.499136 0.000020 Li\n0.513615 0.500032 0.499688 Li\n0.986860 0.500362 0.000426 Li\n0.987534 0.999653 0.000085 Mn\n0.512573 0.999832 0.500017 Mn\n0.012751 0.999934 0.500017 Co\n0.251388 0.998140 0.749561 Co\n0.249292 0.000619 0.249677 Co\n0.486957 0.999776 0.999986 Co\n0.749093 0.999327 0.250728 Co\n0.748328 0.002557 0.749636 Co\n0.118869 0.792407 0.377574 O\n0.589213 0.792863 0.876895 O\n0.912073 0.207845 0.622514 O\n0.377686 0.208396 0.123078 O\n0.622793 0.787394 0.375743 O\n0.090132 0.790196 0.874777 O\n0.409918 0.212410 0.624245 O\n0.877309 0.210095 0.125049 O\n0.834011 0.795580 0.106643 O\n0.364549 0.794803 0.607654 O\n0.341798 0.793042 0.108287 O\n0.869770 0.796105 0.607755 O\n0.630152 0.206509 0.892127 O\n0.158802 0.204491 0.392377 O\n0.138788 0.204096 0.892981 O\n0.664890 0.204268 0.392341 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.296724165192771,
"density_atomic": 0.09695993286475518,
"volume": 288.77907783884166,
"volume_molar": 6.2109580546017895,
"formula_full": "Li4 Mn2 Co6 O16",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -192.27951947,
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"spacegroup": 15
},
{
"id": "mp-34234",
"created_at": "2022-09-04T14:41:25.007217Z",
"structure_string": "Al12 Ni6 O24\n1.0\n2.885879 4.984553 0.000000\n-2.885879 4.984553 0.000000\n0.000000 0.028557 13.995028\nAl Ni O\n12 6 24\ndirect\n0.833056 0.328809 0.167442 Al\n0.999273 0.999273 0.004020 Al\n0.004902 0.004902 0.378936 Al\n0.328809 0.833056 0.167442 Al\n0.500430 0.000142 0.499339 Al\n0.674201 0.674201 0.708389 Al\n0.000142 0.500430 0.499339 Al\n0.326770 0.326770 0.287927 Al\n0.170244 0.665867 0.831824 Al\n0.665867 0.170244 0.831824 Al\n0.995313 0.995313 0.622066 Al\n0.660460 0.660460 0.959851 Al\n0.334653 0.334653 0.041668 Ni\n0.665953 0.665953 0.332644 Ni\n0.832940 0.832940 0.167530 Ni\n0.334419 0.334419 0.666622 Ni\n0.500061 0.500061 0.499721 Ni\n0.169030 0.169030 0.832290 Ni\n0.703752 0.162873 0.084993 O\n0.006145 0.006145 0.250154 O\n0.162873 0.703752 0.084993 O\n0.146297 0.146297 0.089858 O\n0.499570 0.499570 0.241993 O\n0.342841 0.845260 0.422512 O\n0.485364 0.990754 0.244125 O\n0.657314 0.657314 0.088741 O\n0.845260 0.342841 0.422512 O\n0.675626 0.675626 0.578319 O\n0.990754 0.485364 0.244125 O\n0.830860 0.830860 0.423586 O\n0.006844 0.516078 0.754594 O\n0.169145 0.169145 0.577438 O\n0.154658 0.658003 0.578318 O\n0.347147 0.347147 0.900184 O\n0.324937 0.324937 0.420253 O\n0.516078 0.006844 0.754594 O\n0.503758 0.503758 0.755148 O\n0.658003 0.154658 0.578318 O\n0.841737 0.841737 0.916339 O\n0.832791 0.311872 0.917711 O\n0.992472 0.992472 0.754582 O\n0.311872 0.832791 0.917711 O\n",
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"volume": 402.6318285399075,
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"formula_full": "Al12 Ni6 O24",
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"updated_at": "2021-11-28T01:35:13.546000Z",
"spacegroup": 8
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 Sr\n0.500000 0.667132 -0.000000 Sr\n0.500000 0.332868 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.344852 0.926695 0.288763 Ti\n0.344852 0.073305 0.288763 Ti\n0.655148 0.073305 0.711237 Ti\n0.655148 0.926695 0.711237 Ti\n0.846466 0.869059 0.295115 Ti\n0.846466 0.130941 0.295115 Ti\n0.153534 0.130941 0.704885 Ti\n0.153534 0.869059 0.704885 Ti\n0.974402 0.727838 0.272070 Ti\n0.974402 0.272162 0.272070 Ti\n0.025598 0.272162 0.727930 Ti\n0.025598 0.727838 0.727930 Ti\n0.978951 0.576689 0.271730 Ti\n0.978951 0.423311 0.271730 Ti\n0.021049 0.423311 0.728270 Ti\n0.021049 0.576689 0.728270 Ti\n0.003941 0.915289 0.187329 Ti\n0.003941 0.084711 0.187329 Ti\n0.996059 0.084711 0.812671 Ti\n0.996059 0.915289 0.812671 Ti\n0.015688 0.250913 0.179325 Ti\n0.015688 0.749087 0.179325 Ti\n0.984312 0.749087 0.820675 Ti\n0.984312 0.250913 0.820675 Ti\n0.010246 0.582912 0.177655 Ti\n0.010246 0.417088 0.177655 Ti\n0.989754 0.417088 0.822345 Ti\n0.989754 0.582912 0.822345 Ti\n0.498711 0.916909 0.094364 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