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{
"id": "mp-680169",
"created_at": "2022-09-04T14:41:13.120212Z",
"structure_string": "Na63 S21 Cl3 O84 F18\n1.0\n6.169115 -10.685221 0.000000\n6.169115 10.685221 0.000000\n0.000000 0.000000 19.572280\nNa S Cl O F\n63 21 3 84 18\ndirect\n0.664321 0.510768 0.934030 Na\n0.000000 0.823406 0.095972 Na\n0.000000 0.189128 0.928854 Na\n0.521345 0.852479 0.103081 Na\n0.000000 0.177711 0.647591 Na\n0.840909 0.174444 0.515374 Na\n0.825556 0.666466 0.515374 Na\n0.822289 0.822289 0.647591 Na\n0.000000 0.487624 0.792278 Na\n0.333534 0.159091 0.515374 Na\n0.668866 0.147521 0.103081 Na\n0.486615 0.152851 0.653395 Na\n0.518432 0.850296 0.384889 Na\n0.849482 0.183233 0.794046 Na\n0.513385 0.666236 0.653395 Na\n0.176594 0.176594 0.095972 Na\n0.823406 0.000000 0.095972 Na\n0.147521 0.668866 0.103081 Na\n0.332683 0.180345 0.238673 Na\n0.668135 0.149704 0.384889 Na\n0.159091 0.333534 0.515374 Na\n0.180345 0.332683 0.238673 Na\n0.153553 0.489232 0.934030 Na\n0.189128 0.000000 0.928854 Na\n0.517334 0.000000 0.235745 Na\n0.850296 0.518432 0.384889 Na\n0.000000 0.815840 0.379052 Na\n0.183233 0.849482 0.794046 Na\n0.510768 0.664321 0.934030 Na\n0.666249 0.816767 0.794046 Na\n0.515689 0.000000 0.517329 Na\n0.177711 0.000000 0.647591 Na\n0.816767 0.666249 0.794046 Na\n0.150518 0.333751 0.794046 Na\n0.847149 0.333764 0.653395 Na\n0.852479 0.521345 0.103081 Na\n0.000000 0.515689 0.517329 Na\n0.333764 0.847149 0.653395 Na\n0.484311 0.484311 0.517329 Na\n0.512376 0.512376 0.792278 Na\n0.149704 0.668135 0.384889 Na\n0.478655 0.331134 0.103081 Na\n0.184160 0.184160 0.379052 Na\n0.666466 0.825556 0.515374 Na\n0.152338 0.819655 0.238673 Na\n0.846447 0.335679 0.934030 Na\n0.331865 0.481568 0.384889 Na\n0.819655 0.152338 0.238673 Na\n0.667317 0.847662 0.238673 Na\n0.815840 0.000000 0.379052 Na\n0.333751 0.150518 0.794046 Na\n0.335679 0.846447 0.934030 Na\n0.331134 0.478655 0.103081 Na\n0.666236 0.513385 0.653395 Na\n0.810872 0.810872 0.928854 Na\n0.847662 0.667317 0.238673 Na\n0.174444 0.840909 0.515374 Na\n0.489232 0.153553 0.934030 Na\n0.482666 0.482666 0.235745 Na\n0.000000 0.517334 0.235745 Na\n0.481568 0.331865 0.384889 Na\n0.152851 0.486615 0.653395 Na\n0.487624 0.000000 0.792278 Na\n0.000000 0.666966 0.938930 S\n0.000000 0.334523 0.093901 S\n0.666667 0.333333 0.526779 S\n0.333333 0.666667 0.255504 S\n0.663506 0.663506 0.368348 S\n0.666667 0.333333 0.255504 S\n0.000000 0.000000 0.780567 S\n0.000000 0.000000 0.506844 S\n0.330257 0.330257 0.666480 S\n0.669743 0.000000 0.666480 S\n0.336494 0.000000 0.368348 S\n0.333333 0.666667 0.526779 S\n0.000000 0.669743 0.666480 S\n0.666966 0.000000 0.938930 S\n0.333034 0.333034 0.938930 S\n0.000000 0.336494 0.368348 S\n0.334523 0.000000 0.093901 S\n0.333333 0.666667 0.795413 S\n0.666667 0.333333 0.795413 S\n0.000000 0.000000 0.238317 S\n0.665477 0.665477 0.093901 S\n0.333333 0.666667 0.030085 Cl\n0.666667 0.333333 0.030085 Cl\n0.000000 0.000000 0.000434 Cl\n0.000000 0.885679 0.263716 O\n0.886245 0.219884 0.119576 O\n0.552569 0.000000 0.913625 O\n0.333333 0.666667 0.871974 O\n0.778434 0.450159 0.501951 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O\n0.000000 0.449409 0.395750 O\n0.553044 0.218533 0.769945 O\n0.221566 0.671725 0.501951 O\n0.000000 0.552569 0.913625 O\n0.780116 0.666362 0.119576 O\n0.332708 0.218477 0.639027 O\n0.335258 0.114178 0.392397 O\n0.113755 0.333638 0.119576 O\n0.000000 0.114352 0.805466 O\n0.000000 0.339420 0.291587 O\n0.666667 0.333333 0.871974 O\n0.339420 0.000000 0.291587 O\n0.334511 0.781467 0.769945 O\n0.778921 0.664742 0.392397 O\n0.000000 0.553623 0.645023 O\n0.781467 0.334511 0.769945 O\n0.666667 0.333333 0.603596 O\n0.000000 0.000000 0.703539 O\n0.885648 0.885648 0.805466 O\n0.114235 0.000000 0.532153 O\n0.666362 0.780116 0.119576 O\n0.114544 0.780383 0.913029 O\n0.885765 0.885765 0.532153 O\n0.446377 0.446377 0.645023 O\n0.664778 0.664778 0.017702 O\n0.668125 0.000000 0.015491 O\n0.551242 0.551242 0.119923 O\n0.333333 0.666667 0.332632 O\n0.668256 0.220020 0.230191 O\n0.779980 0.448237 0.230191 O\n0.667292 0.885770 0.639027 O\n0.450159 0.778434 0.501951 O\n0.220020 0.668256 0.230191 O\n0.664742 0.778921 0.392397 O\n0.331744 0.551763 0.230191 O\n0.218533 0.553044 0.769945 O\n0.885456 0.665839 0.913029 O\n0.665489 0.446956 0.769945 O\n0.323931 0.323931 0.743123 O\n0.000000 0.000000 0.430222 O\n0.218477 0.332708 0.639027 O\n0.219884 0.886245 0.119576 O\n0.446956 0.665489 0.769945 O\n0.780383 0.114544 0.913029 O\n0.000000 0.335222 0.017702 O\n0.333638 0.113755 0.119576 O\n0.000000 0.661468 0.313115 F\n0.659813 0.659813 0.863961 F\n0.000000 0.349436 0.566496 F\n0.326042 0.000000 0.717551 F\n0.000000 0.675370 0.167392 F\n0.650564 0.650564 0.566496 F\n0.675370 0.000000 0.167392 F\n0.673958 0.673958 0.717551 F\n0.338532 0.338532 0.313115 F\n0.314830 0.314830 0.465303 F\n0.661468 0.000000 0.313115 F\n0.324630 0.324630 0.167392 F\n0.685170 0.000000 0.465303 F\n0.000000 0.326042 0.717551 F\n0.000000 0.685170 0.465303 F\n0.340187 0.000000 0.863961 F\n0.349436 0.000000 0.566496 F\n0.000000 0.340187 0.863961 F\n",
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"elements": [
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],
"chemical_system": "Cl-F-Na-O-S",
"density": 2.5187911786201536,
"density_atomic": 0.07324601697119225,
"volume": 2580.3450865367045,
"volume_molar": 8.221799640475352,
"formula_full": "Na63 S21 Cl3 O84 F18",
"formula_reduced": "Na21S7Cl(O14F3)2",
"formula_anonymous": "AB6C7D21E28",
"energy": -1070.87226014,
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"updated_at": "2021-11-28T01:35:22.799000Z",
"spacegroup": 157
},
{
"id": "mp-757923",
"created_at": "2022-09-04T14:41:13.120955Z",
"structure_string": "Li4 Nb2 Fe3 Cu3 O16\n1.0\n-5.918604 0.000000 0.000000\n2.924080 5.209021 0.000000\n-0.082297 -0.400846 -9.776176\nLi Nb Fe Cu O\n4 2 3 3 16\ndirect\n0.343167 0.684722 0.902882 Li\n0.996489 0.990600 0.990835 Li\n0.991985 0.980138 0.488291 Li\n0.669653 0.330589 0.403942 Li\n0.331624 0.641151 0.496450 Nb\n0.662663 0.336231 0.993836 Nb\n0.169671 0.341268 0.215818 Fe\n0.830115 0.170793 0.718025 Fe\n0.338776 0.165169 0.715167 Fe\n0.660659 0.826997 0.211909 Cu\n0.171353 0.831210 0.217269 Cu\n0.830455 0.656842 0.714979 Cu\n0.663713 0.835932 0.589458 O\n0.495436 0.951370 0.335029 O\n0.349636 0.671560 0.114525 O\n0.980868 0.998445 0.299990 O\n0.998676 0.000428 0.805348 O\n0.170576 0.834882 0.588120 O\n0.444914 0.468162 0.358320 O\n0.037157 0.531408 0.341698 O\n0.822133 0.680738 0.096883 O\n0.159830 0.330536 0.598758 O\n0.966095 0.494782 0.844194 O\n0.522059 0.489489 0.843164 O\n0.666501 0.328168 0.609020 O\n0.870115 0.218173 0.076431 O\n0.519513 0.043185 0.844554 O\n0.336469 0.167033 0.092946 O\n",
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],
"chemical_system": "Cu-Fe-Li-Nb-O",
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"volume": 301.40080168418746,
"volume_molar": 6.482421617567936,
"formula_full": "Li4 Nb2 Fe3 Cu3 O16",
"formula_reduced": "Li4Nb2Fe3Cu3O16",
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},
{
"id": "mp-1207147",
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"structure_string": "Nd2 Sc2 Si2\n1.0\n4.652605 0.000000 0.000000\n0.000000 4.652605 0.000000\n-2.326303 -2.326303 7.075182\nNd Sc Si\n2 2 2\ndirect\n0.141079 0.141079 0.282159 Nd\n0.858921 0.858921 0.717841 Nd\n0.389225 0.389225 0.778450 Sc\n0.610775 0.610775 0.221550 Sc\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n",
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"formula_full": "Nd2 Sc2 Si2",
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"updated_at": "2021-11-28T01:35:17.035000Z",
"spacegroup": 139
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{
"id": "mp-1185615",
"created_at": "2022-09-04T14:41:13.174507Z",
"structure_string": "Mg1 Zn1 Ni2\n1.0\n0.000000 2.951069 2.951069\n2.951069 0.000000 2.951069\n2.951069 2.951069 0.000000\nMg Zn Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
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"chemical_system": "Mg-Ni-Zn",
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"formula_full": "Mg1 Zn1 Ni2",
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{
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"created_at": "2022-09-04T14:41:13.177751Z",
"structure_string": "Ca6 Nd6 Mn11 Cr1 O36\n1.0\n5.459990 -0.005255 0.004851\n-0.005300 5.522922 -0.016387\n0.020503 -0.067201 23.405411\nCa Nd Mn Cr O\n6 6 11 1 36\ndirect\n0.009449 0.960508 0.410498 Ca\n0.491133 0.454732 0.082856 Ca\n0.490571 0.459022 0.411572 Ca\n0.509649 0.538601 0.923060 Ca\n0.991106 0.045143 0.250659 Ca\n0.990733 0.041473 0.921725 Ca\n0.006570 0.958596 0.084344 Nd\n0.009807 0.960412 0.754321 Nd\n0.494798 0.460903 0.754430 Nd\n0.505308 0.539088 0.578857 Nd\n0.506552 0.541278 0.249285 Nd\n0.990658 0.039851 0.578615 Nd\n0.000128 0.497324 0.166676 Mn\n0.999956 0.499333 0.494369 Mn\n0.000078 0.501580 0.838830 Mn\n0.499978 0.002624 0.166917 Mn\n0.500236 0.998756 0.493679 Mn\n0.499654 0.000626 0.839641 Mn\n0.498758 0.997642 0.000824 Mn\n0.501538 0.003934 0.332573 Mn\n0.001595 0.496212 0.000683 Mn\n0.998850 0.501845 0.332920 Mn\n0.000122 0.500005 0.666494 Mn\n0.500465 0.000140 0.666539 Cr\n0.068213 0.480141 0.249044 O\n0.080792 0.476916 0.919804 O\n0.064960 0.489850 0.583616 O\n0.216622 0.216888 0.154082 O\n0.212555 0.215846 0.345615 O\n0.212293 0.210949 0.014102 O\n0.206636 0.203362 0.487959 O\n0.221633 0.219923 0.820121 O\n0.225917 0.197074 0.679963 O\n0.286410 0.711638 0.016789 O\n0.293034 0.710267 0.343859 O\n0.300802 0.718373 0.680634 O\n0.288711 0.711489 0.153388 O\n0.292841 0.704101 0.488080 O\n0.281177 0.722120 0.819691 O\n0.421007 0.988836 0.248541 O\n0.421493 0.971340 0.920728 O\n0.426909 0.986548 0.586770 O\n0.568635 0.020178 0.084909 O\n0.580125 0.023216 0.412901 O\n0.573201 0.013910 0.746099 O\n0.716808 0.283142 0.179682 O\n0.718295 0.278538 0.513064 O\n0.706824 0.296299 0.845409 O\n0.711670 0.289509 0.319379 O\n0.699965 0.281450 0.652297 O\n0.713318 0.284310 0.987788 O\n0.785788 0.787895 0.316846 O\n0.788754 0.788093 0.180087 O\n0.774739 0.803238 0.652977 O\n0.794060 0.789594 0.989758 O\n0.777631 0.779855 0.513389 O\n0.793677 0.796826 0.844749 O\n0.921527 0.510533 0.084675 O\n0.920139 0.528436 0.413557 O\n0.935146 0.509689 0.749281 O\n",
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"volume": 705.7852729263727,
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"formula_full": "Ca6 Nd6 Mn11 Cr1 O36",
"formula_reduced": "Ca6Nd6Mn11CrO36",
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"energy": -493.7615927700001,
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{
"id": "mp-1221683",
"created_at": "2022-09-04T14:41:13.443683Z",
"structure_string": "Mn6 Pt1 Rh1\n1.0\n3.630700 0.000000 0.000000\n0.000000 3.630700 0.000000\n0.000000 0.000000 7.261618\nMn Pt Rh\n6 1 1\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.251388 Mn\n0.500000 0.000000 0.748612 Mn\n0.000000 0.500000 0.251388 Mn\n0.000000 0.500000 0.748612 Mn\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Rh\n",
"nsites": 8,
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"volume": 95.72252132506883,
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"formula_full": "Mn6 Pt1 Rh1",
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"formula_anonymous": "ABC6",
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{
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