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{
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{
"id": "mp-3416",
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"structure_string": "Na6 Al2 F12\n1.0\n5.681110 0.000000 0.000000\n0.000000 5.472816 0.000000\n0.000000 5.444151 7.884759\nNa Al F\n6 2 12\ndirect\n0.553562 0.730563 0.254010 Na\n0.053562 0.269437 0.245990 Na\n0.446438 0.269437 0.745990 Na\n0.946438 0.730563 0.754010 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.232293 0.769417 0.567023 F\n0.732293 0.230583 0.932977 F\n0.767707 0.230583 0.432977 F\n0.267707 0.769417 0.067023 F\n0.325701 0.320083 0.452555 F\n0.825701 0.679917 0.047445 F\n0.674299 0.679917 0.547445 F\n0.174299 0.320083 0.952555 F\n0.049356 0.110115 0.781748 F\n0.549356 0.889885 0.718252 F\n0.950644 0.889885 0.218252 F\n0.450644 0.110115 0.281748 F\n",
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"formula_full": "Na6 Al2 F12",
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},
{
"id": "mp-604430",
"created_at": "2022-09-04T14:41:29.803040Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.986549 0.000000 0.000000\n0.000000 8.427324 0.000000\n0.000000 0.000000 11.909818\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.930314 0.969650 0.386376 Li\n0.930314 0.530350 0.886376 Li\n0.430314 0.030350 0.613624 Li\n0.430314 0.469650 0.113624 Li\n0.447230 0.690829 0.735741 Al\n0.947230 0.190829 0.764259 Al\n0.447230 0.809171 0.235741 Al\n0.947230 0.309171 0.264259 Al\n0.857632 0.664075 0.286277 Si\n0.357632 0.335925 0.713723 Si\n0.357632 0.164075 0.213723 Si\n0.857632 0.835925 0.786277 Si\n0.231895 0.796249 0.499394 H\n0.465063 0.155091 0.437237 H\n0.965063 0.844909 0.562763 H\n0.731895 0.296249 0.000606 H\n0.731895 0.203751 0.500606 H\n0.465063 0.344909 0.937237 H\n0.965063 0.655091 0.062763 H\n0.231895 0.703751 0.999394 H\n0.653552 0.718594 0.859618 O\n0.159330 0.343994 0.829625 O\n0.659330 0.656006 0.170375 O\n0.653552 0.781406 0.359618 O\n0.127331 0.612730 0.024518 O\n0.615278 0.277931 0.233210 O\n0.115278 0.777931 0.266790 O\n0.153552 0.218594 0.640382 O\n0.452274 0.507030 0.669167 O\n0.153552 0.281406 0.140382 O\n0.452274 0.992970 0.169167 O\n0.115278 0.722069 0.766790 O\n0.952274 0.007030 0.830833 O\n0.627331 0.112730 0.475482 O\n0.659330 0.843994 0.670375 O\n0.615278 0.222069 0.733210 O\n0.159330 0.156006 0.329625 O\n0.127331 0.887270 0.524518 O\n0.627331 0.387270 0.975482 O\n0.952274 0.492970 0.330833 O\n",
"nsites": 40,
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"elements": [
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"H",
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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"energy": -270.05458186,
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"updated_at": "2021-11-28T01:35:11.323000Z",
"spacegroup": 33
},
{
"id": "mp-1234464",
"created_at": "2022-09-04T14:41:20.944334Z",
"structure_string": "Ca1 Sc4 Si4 O14\n1.0\n6.287500 -0.097615 3.329033\n2.003801 5.960450 3.329033\n0.000000 0.000000 6.658065\nCa Sc Si O\n1 4 4 14\ndirect\n0.699415 0.699415 0.550585 Ca\n0.949062 0.490045 0.030446 Sc\n0.490045 0.949062 0.030446 Sc\n0.016352 0.016352 0.476390 Sc\n0.016352 0.016352 0.990906 Sc\n0.452356 0.081031 0.483306 Si\n0.081031 0.452356 0.483306 Si\n0.481558 0.481558 0.023805 Si\n0.481558 0.481558 0.513078 Si\n0.397994 0.813253 0.883492 O\n0.189932 0.525024 0.601261 O\n0.813253 0.397994 0.883492 O\n0.906578 0.906578 0.343422 O\n0.465721 0.465721 0.784279 O\n0.397994 0.813253 0.405262 O\n0.189932 0.525024 0.183783 O\n0.525024 0.189932 0.601261 O\n0.158065 0.158065 0.091935 O\n0.866422 0.866422 0.883578 O\n0.813253 0.397994 0.405262 O\n0.545634 0.545634 0.204366 O\n0.167446 0.167446 0.582554 O\n0.525024 0.189932 0.183783 O\n",
"nsites": 23,
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"elements": [
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"Si",
"O"
],
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"density": 3.682491031013701,
"density_atomic": 0.09169843636175179,
"volume": 250.82216134269328,
"volume_molar": 6.5673320057962155,
"formula_full": "Ca1 Sc4 Si4 O14",
"formula_reduced": "CaSc4(Si2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -188.1245755,
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"spacegroup": 44
},
{
"id": "mp-1234241",
"created_at": "2022-09-04T14:41:24.893799Z",
"structure_string": "Ba10 Mg1 As6 Cl2 O24\n1.0\n10.585418 0.101835 -0.084613\n-5.194635 9.628249 -0.512580\n-0.069124 -0.473083 8.105794\nBa Mg As Cl O\n10 1 6 2 24\ndirect\n0.686305 0.345481 0.462171 Ba\n0.327154 0.670774 0.516462 Ba\n0.001613 0.234335 0.171229 Ba\n0.309420 0.646938 0.013343 Ba\n0.718906 0.707834 0.276025 Ba\n0.258356 0.986678 0.289496 Ba\n0.761409 0.040455 0.631025 Ba\n0.985951 0.741954 0.772291 Ba\n0.694939 0.310336 0.976841 Ba\n0.280587 0.269106 0.737355 Ba\n0.654202 0.923575 0.958936 Mg\n0.968052 0.591942 0.251585 As\n0.597079 0.632554 0.772531 As\n0.365816 0.954247 0.795674 As\n0.405193 0.374533 0.247762 As\n0.042985 0.410101 0.720575 As\n0.603659 0.011863 0.241994 As\n0.963031 0.938664 0.089170 Cl\n0.021545 0.995115 0.554517 Cl\n0.622211 0.729296 0.967999 O\n0.391804 0.528100 0.271359 O\n0.381392 0.288895 0.423464 O\n0.413106 0.543722 0.744247 O\n0.105920 0.354798 0.552248 O\n0.669812 0.521371 0.763696 O\n0.859291 0.341479 0.705589 O\n0.120691 0.590342 0.745701 O\n0.584117 0.432549 0.207746 O\n0.784927 0.113073 0.943001 O\n0.109059 0.374222 0.897168 O\n0.903582 0.414633 0.238779 O\n0.480987 0.878579 0.804142 O\n0.894106 0.622939 0.080823 O\n0.897709 0.632412 0.428164 O\n0.458320 0.130691 0.785927 O\n0.285912 0.262816 0.090790 O\n0.767022 0.131668 0.353479 O\n0.152917 0.681566 0.261800 O\n0.261904 0.897093 0.962113 O\n0.506626 0.900622 0.390292 O\n0.252854 0.878706 0.619706 O\n0.671353 0.751681 0.631954 O\n0.528174 0.124763 0.225832 O\n",
"nsites": 43,
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"elements": [
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"As",
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"O"
],
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"density": 4.618870282162382,
"density_atomic": 0.051957772173643654,
"volume": 827.5951450784563,
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"formula_full": "Ba10 Mg1 As6 Cl2 O24",
"formula_reduced": "Ba10MgAs6(ClO12)2",
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"energy": -285.507293,
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"spacegroup": 1
},
{
"id": "mp-556297",
"created_at": "2022-09-04T14:41:24.884013Z",
"structure_string": "Fe8 S24 N16 Cl32\n1.0\n11.835256 0.000000 0.000000\n0.000000 12.661526 0.000000\n0.000000 3.006112 14.095576\nFe S N Cl\n8 24 16 32\ndirect\n0.647314 0.033296 0.264612 Fe\n0.197114 0.553983 0.232360 Fe\n0.802886 0.446017 0.767640 Fe\n0.697114 0.446017 0.267640 Fe\n0.147314 0.966704 0.235388 Fe\n0.852686 0.033296 0.764612 Fe\n0.302886 0.553983 0.732360 Fe\n0.352686 0.966704 0.735388 Fe\n0.469363 0.738085 0.070458 S\n0.530637 0.261915 0.929542 S\n0.018794 0.771153 0.948622 S\n0.856731 0.870099 0.483080 S\n0.873370 0.715245 0.433228 S\n0.842369 0.639889 0.031935 S\n0.356731 0.129901 0.016920 S\n0.969363 0.261915 0.429542 S\n0.143959 0.203340 0.919459 S\n0.856041 0.796660 0.080541 S\n0.356041 0.203340 0.419459 S\n0.981206 0.228847 0.051378 S\n0.373370 0.284755 0.066772 S\n0.030637 0.738085 0.570458 S\n0.657631 0.639889 0.531935 S\n0.157631 0.360111 0.968065 S\n0.643959 0.796660 0.580541 S\n0.626630 0.715245 0.933229 S\n0.643269 0.870099 0.983080 S\n0.143269 0.129901 0.516920 S\n0.342369 0.360111 0.468065 S\n0.518794 0.228847 0.551378 S\n0.481206 0.771153 0.448622 S\n0.126630 0.284755 0.566771 S\n0.949779 0.661906 0.963544 N\n0.039860 0.153348 0.443746 N\n0.020120 0.328085 0.501505 N\n0.463681 0.160544 0.482582 N\n0.460140 0.153348 0.943746 N\n0.550221 0.661906 0.463544 N\n0.520120 0.671915 0.998495 N\n0.050221 0.338094 0.036456 N\n0.449779 0.338094 0.536456 N\n0.479880 0.328085 0.001505 N\n0.979880 0.671915 0.498495 N\n0.539860 0.846652 0.056254 N\n0.536319 0.839456 0.517418 N\n0.963681 0.839456 0.017418 N\n0.036319 0.160544 0.982582 N\n0.960140 0.846652 0.556254 N\n0.197318 0.142437 0.188358 Cl\n0.037348 0.033818 0.777223 Cl\n0.774025 0.120988 0.863250 Cl\n0.686045 0.623590 0.200436 Cl\n0.833994 0.377209 0.196882 Cl\n0.813955 0.623590 0.700436 Cl\n0.237710 0.568263 0.080341 Cl\n0.166006 0.622791 0.803118 Cl\n0.532785 0.372724 0.250349 Cl\n0.805511 0.093599 0.615377 Cl\n0.305511 0.906401 0.884623 Cl\n0.467215 0.627276 0.749651 Cl\n0.194489 0.906401 0.384623 Cl\n0.302682 0.142437 0.688358 Cl\n0.725975 0.120988 0.363250 Cl\n0.462652 0.033818 0.277223 Cl\n0.737710 0.431737 0.419659 Cl\n0.666006 0.377209 0.696882 Cl\n0.762290 0.431737 0.919659 Cl\n0.694489 0.093599 0.115377 Cl\n0.225975 0.879012 0.136750 Cl\n0.262290 0.568263 0.580341 Cl\n0.537348 0.966182 0.722777 Cl\n0.962652 0.966182 0.222777 Cl\n0.333994 0.622791 0.303118 Cl\n0.313955 0.376410 0.799564 Cl\n0.967215 0.372724 0.750349 Cl\n0.697318 0.857563 0.311642 Cl\n0.186045 0.376410 0.299564 Cl\n0.802682 0.857563 0.811642 Cl\n0.032785 0.627276 0.249651 Cl\n0.274025 0.879012 0.636750 Cl\n",
"nsites": 80,
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"elements": [
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"N",
"Cl"
],
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"density_atomic": 0.03787419859147572,
"volume": 2112.2559149807453,
"volume_molar": 15.900378051445802,
"formula_full": "Fe8 S24 N16 Cl32",
"formula_reduced": "FeS3(NCl2)2",
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"energy": -398.17472297,
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"updated_at": "2021-11-28T01:35:19.604000Z",
"spacegroup": 14
},
{
"id": "mp-1244980",
"created_at": "2022-09-04T14:41:28.190632Z",
"structure_string": "Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n",
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"formula_full": "Zn50 S50",
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