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{
"id": "mp-604071",
"created_at": "2022-09-04T14:42:52.673017Z",
"structure_string": "K16 Fe8 P8 H40 C16 O80\n1.0\n10.485413 0.000000 0.000000\n0.000000 11.915508 0.000000\n0.000000 0.000000 15.768272\nK Fe P H C O\n16 8 8 40 16 80\ndirect\n0.800390 0.167535 0.131159 K\n0.172011 0.332687 0.884553 K\n0.300390 0.832465 0.368841 K\n0.827989 0.667313 0.115447 K\n0.672011 0.167313 0.884553 K\n0.327989 0.832687 0.115447 K\n0.327989 0.332687 0.384553 K\n0.800390 0.667535 0.368841 K\n0.699610 0.667535 0.868841 K\n0.300390 0.332465 0.131159 K\n0.827989 0.167313 0.384553 K\n0.172011 0.832687 0.615447 K\n0.672011 0.667313 0.615447 K\n0.699610 0.167535 0.631159 K\n0.199610 0.832465 0.868841 K\n0.199610 0.332465 0.631159 K\n0.395832 0.082818 0.738675 Fe\n0.604168 0.917182 0.261325 Fe\n0.395832 0.582818 0.761325 Fe\n0.104168 0.082818 0.238675 Fe\n0.104168 0.582818 0.261325 Fe\n0.604168 0.417182 0.238675 Fe\n0.895832 0.417182 0.738675 Fe\n0.895832 0.917182 0.761325 Fe\n0.155464 0.094104 0.023198 P\n0.844536 0.905896 0.976802 P\n0.655464 0.405896 0.023198 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O\n0.779484 0.342830 0.999849 O\n0.978545 0.644562 0.933657 O\n0.168142 0.965793 0.020382 O\n0.554702 0.865751 0.548639 O\n0.989119 0.761175 0.737055 O\n0.793794 0.359107 0.251435 O\n0.054702 0.634249 0.548639 O\n0.206206 0.640893 0.748565 O\n0.510881 0.761175 0.237055 O\n0.910574 0.442229 0.874099 O\n0.978545 0.144562 0.566343 O\n0.445298 0.134249 0.451361 O\n0.010881 0.238825 0.262945 O\n0.331858 0.465793 0.979618 O\n0.589426 0.442229 0.374099 O\n0.873491 0.600768 0.729699 O\n0.831858 0.034207 0.979618 O\n0.489119 0.738825 0.737055 O\n0.100711 0.138488 0.108858 O\n0.626509 0.100768 0.270301 O\n0.373491 0.899232 0.729699 O\n0.478545 0.355438 0.566343 O\n0.779484 0.842830 0.500151 O\n0.668142 0.534207 0.020382 O\n0.478545 0.855438 0.933657 O\n0.910574 0.942229 0.625901 O\n0.899289 0.361512 0.608858 O\n0.831858 0.534207 0.520382 O\n0.720516 0.342830 0.499849 O\n0.706206 0.359107 0.751435 O\n0.293794 0.640893 0.248565 O\n0.220516 0.157170 0.499849 O\n0.600711 0.861512 0.391142 O\n0.089426 0.057771 0.374099 O\n0.521455 0.144562 0.066343 O\n0.592116 0.519618 0.761185 O\n0.899289 0.861512 0.891142 O\n0.293794 0.140893 0.251435 O\n0.489119 0.238825 0.762945 O\n0.907884 0.019618 0.238815 O\n0.410574 0.557771 0.625901 O\n0.021455 0.355438 0.066343 O\n0.279484 0.657170 0.500151 O\n0.220516 0.657170 0.000151 O\n0.626509 0.600768 0.229699 O\n0.720516 0.842830 0.000151 O\n0.907884 0.519618 0.261185 O\n0.092116 0.480382 0.738815 O\n0.554702 0.365751 0.951361 O\n0.100711 0.638488 0.391142 O\n0.592116 0.019618 0.738815 O\n0.021455 0.855438 0.433657 O\n0.668142 0.034207 0.479618 O\n0.092116 0.980382 0.761185 O\n0.407884 0.980382 0.261185 O\n0.168142 0.465793 0.479618 O\n0.054702 0.134249 0.951361 O\n0.206206 0.140893 0.751435 O\n0.521455 0.644562 0.433657 O\n0.510881 0.261175 0.262945 O\n0.089426 0.557771 0.125901 O\n0.945298 0.865751 0.048639 O\n0.331858 0.965793 0.520382 O\n0.126509 0.399232 0.270301 O\n0.399289 0.138488 0.608858 O\n0.126509 0.899232 0.229699 O\n0.399289 0.638488 0.891142 O\n0.410574 0.057771 0.874099 O\n0.706206 0.859107 0.748565 O\n0.279484 0.157170 0.999849 O\n0.407884 0.480382 0.238815 O\n0.600711 0.361512 0.108858 O\n0.373491 0.399232 0.770301 O\n0.793794 0.859107 0.248565 O\n0.445298 0.634249 0.048639 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Fe-H-K-O-P",
"density": 2.3875175658889107,
"density_atomic": 0.08527604992031518,
"volume": 1970.0724899545053,
"volume_molar": 7.061936810660545,
"formula_full": "K16 Fe8 P8 H40 C16 O80",
"formula_reduced": "K2FePH5(CO5)2",
"formula_anonymous": "ABC2D2E5F10",
"energy": -1097.80945402,
"energy_per_atom": -6.534580083452381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1024.80145402,
"band_gap": 2.5254,
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"is_magnetic": false,
"total_magnetization": 0.0041853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.607000Z",
"spacegroup": 61
},
{
"id": "mp-1203787",
"created_at": "2022-09-04T14:41:56.926973Z",
"structure_string": "Ca24 Mn4 Be16 Si24 H4 O96\n1.0\n9.910064 0.000000 0.000000\n0.000000 13.707659 0.000000\n0.000000 0.000000 13.954856\nCa Mn Be Si H O\n24 4 16 24 4 96\ndirect\n0.496369 0.888110 0.383714 Ca\n0.996369 0.611890 0.116286 Ca\n0.503631 0.111890 0.883714 Ca\n0.003631 0.388110 0.616286 Ca\n0.503631 0.111890 0.616286 Ca\n0.003631 0.388110 0.883714 Ca\n0.496369 0.888110 0.116286 Ca\n0.996369 0.611890 0.383714 Ca\n0.009631 0.183999 0.388233 Ca\n0.509631 0.316001 0.111767 Ca\n0.990369 0.816001 0.888233 Ca\n0.490369 0.683999 0.611767 Ca\n0.990369 0.816001 0.611767 Ca\n0.490369 0.683999 0.888233 Ca\n0.009631 0.183999 0.111767 Ca\n0.509631 0.316001 0.388233 Ca\n0.999495 0.910117 0.392122 Ca\n0.499495 0.589883 0.107878 Ca\n0.000505 0.089883 0.892122 Ca\n0.500505 0.410117 0.607878 Ca\n0.000505 0.089883 0.607878 Ca\n0.500505 0.410117 0.892122 Ca\n0.999495 0.910117 0.107878 Ca\n0.499495 0.589883 0.392122 Ca\n0.499333 0.105099 0.250000 Mn\n0.999333 0.394901 0.250000 Mn\n0.500667 0.894901 0.750000 Mn\n0.000667 0.605099 0.750000 Mn\n0.737273 0.098310 0.415708 Be\n0.237273 0.401690 0.084292 Be\n0.262727 0.901690 0.915708 Be\n0.762727 0.598310 0.584292 Be\n0.262727 0.901690 0.584292 Be\n0.762727 0.598310 0.915708 Be\n0.737273 0.098310 0.084292 Be\n0.237273 0.401690 0.415708 Be\n0.762286 0.961660 0.750000 Be\n0.262286 0.538340 0.750000 Be\n0.237714 0.038340 0.250000 Be\n0.737714 0.461660 0.250000 Be\n0.767526 0.771446 0.250000 Be\n0.267526 0.728554 0.250000 Be\n0.232474 0.228554 0.750000 Be\n0.732474 0.271446 0.750000 Be\n0.728255 0.242700 0.250000 Si\n0.228255 0.257300 0.250000 Si\n0.271745 0.757300 0.750000 Si\n0.771745 0.742700 0.750000 Si\n0.782818 0.984714 0.250000 Si\n0.282818 0.515286 0.250000 Si\n0.217182 0.015286 0.750000 Si\n0.717182 0.484714 0.750000 Si\n0.714590 0.950551 0.548876 Si\n0.214590 0.549449 0.951124 Si\n0.285410 0.049449 0.048876 Si\n0.785410 0.450551 0.451124 Si\n0.285410 0.049449 0.451124 Si\n0.785410 0.450551 0.048876 Si\n0.714590 0.950551 0.951124 Si\n0.214590 0.549449 0.548876 Si\n0.733189 0.751544 0.452191 Si\n0.233189 0.748456 0.047809 Si\n0.266811 0.248456 0.952191 Si\n0.766811 0.251544 0.547809 Si\n0.266811 0.248456 0.547809 Si\n0.766811 0.251544 0.952191 Si\n0.733189 0.751544 0.047809 Si\n0.233189 0.748456 0.452191 Si\n0.679577 0.613329 0.250000 H\n0.179577 0.886671 0.250000 H\n0.320423 0.386671 0.750000 H\n0.820423 0.113329 0.750000 H\n0.657670 0.841404 0.514459 O\n0.157670 0.658596 0.985541 O\n0.342330 0.158596 0.014459 O\n0.842330 0.341404 0.485541 O\n0.342330 0.158596 0.485541 O\n0.842330 0.341404 0.014459 O\n0.657670 0.841404 0.985541 O\n0.157670 0.658596 0.514459 O\n0.895779 0.758650 0.456426 O\n0.395779 0.741350 0.043574 O\n0.104221 0.241350 0.956426 O\n0.604221 0.258650 0.543574 O\n0.104221 0.241350 0.543574 O\n0.604221 0.258650 0.956426 O\n0.895779 0.758650 0.043574 O\n0.395779 0.741350 0.456426 O\n0.669246 0.654668 0.504436 O\n0.169246 0.845332 0.995564 O\n0.330754 0.345332 0.004436 O\n0.830754 0.154668 0.495564 O\n0.330754 0.345332 0.495564 O\n0.830754 0.154668 0.004436 O\n0.669246 0.654668 0.995564 O\n0.169246 0.845332 0.504436 O\n0.668266 0.759911 0.344698 O\n0.168266 0.740089 0.155302 O\n0.331734 0.240089 0.844698 O\n0.831734 0.259911 0.655302 O\n0.331734 0.240089 0.655302 O\n0.831734 0.259911 0.844698 O\n0.668266 0.759911 0.155302 O\n0.168266 0.740089 0.344698 O\n0.638209 0.026957 0.475883 O\n0.138209 0.473043 0.024117 O\n0.361791 0.973043 0.975883 O\n0.861791 0.526957 0.524117 O\n0.361791 0.973043 0.524117 O\n0.861791 0.526957 0.975883 O\n0.638209 0.026957 0.024117 O\n0.138209 0.473043 0.475883 O\n0.653320 0.968821 0.657884 O\n0.153320 0.531179 0.842116 O\n0.346680 0.031179 0.157884 O\n0.846680 0.468821 0.342116 O\n0.346680 0.031179 0.342116 O\n0.846680 0.468821 0.157884 O\n0.653320 0.968821 0.842116 O\n0.153320 0.531179 0.657884 O\n0.878016 0.949902 0.547551 O\n0.378016 0.550098 0.952449 O\n0.121984 0.050098 0.047551 O\n0.621984 0.449902 0.452449 O\n0.121984 0.050098 0.452449 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O\n0.148975 0.125143 0.750000 O\n0.648975 0.374857 0.750000 O\n0.868763 0.050779 0.750000 O\n0.368763 0.449221 0.750000 O\n0.131237 0.949221 0.250000 O\n0.631237 0.550779 0.250000 O\n0.617885 0.183101 0.750000 O\n0.117885 0.316899 0.750000 O\n0.382115 0.816899 0.250000 O\n0.882115 0.683101 0.250000 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"Mn",
"Be",
"Si",
"H",
"O"
],
"chemical_system": "Be-Ca-H-Mn-O-Si",
"density": 3.1007607896594176,
"density_atomic": 0.08862253548981694,
"volume": 1895.6803602093266,
"volume_molar": 6.7952702173500406,
"formula_full": "Ca24 Mn4 Be16 Si24 H4 O96",
"formula_reduced": "Ca6MnBe4Si6HO24",
"formula_anonymous": "ABC4D6E6F24",
"energy": -1297.46148403,
"energy_per_atom": -7.7229850239880955,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1224.83748403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.8950735,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.743000Z",
"spacegroup": 62
},
{
"id": "mp-758064",
"created_at": "2022-09-04T14:41:19.827746Z",
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{
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{
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Pd\n0.577060 0.000000 0.500000 Pd\n0.447350 0.341583 0.221106 Pd\n0.479096 0.739548 0.652819 Pd\n0.089110 0.544555 0.000000 Pd\n0.544555 0.455445 0.000000 Pd\n0.260452 0.739548 0.347181 Pd\n0.915005 0.679285 0.000000 Pd\n0.824896 0.912448 0.243298 Pd\n0.658417 0.552650 0.221106 Pd\n0.912448 0.087552 0.756702 Pd\n0.894233 0.341583 0.778894 Pd\n0.739548 0.479096 0.347181 Pd\n0.552650 0.658417 0.221106 Pd\n0.084995 0.764280 0.000000 Pd\n0.658417 0.105767 0.221106 Pd\n0.739548 0.479096 0.652819 Pd\n0.679285 0.764280 0.000000 Pd\n0.142114 0.857886 0.500000 Pd\n0.912448 0.824896 0.243298 Pd\n0.260452 0.520904 0.652819 Pd\n0.552650 0.658417 0.778894 Pd\n0.764280 0.679285 0.000000 Pd\n0.894233 0.341583 0.221106 Pd\n0.658417 0.552650 0.778894 Pd\n0.520904 0.260452 0.347181 Pd\n0.087552 0.175104 0.756702 Pd\n0.087552 0.175104 0.243298 Pd\n0.857886 0.715772 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.142114 0.284228 0.500000 Pd\n0.455445 0.910890 0.000000 Pd\n0.824896 0.912448 0.756702 Pd\n0.912448 0.087552 0.243298 Pd\n0.455445 0.544555 0.000000 Pd\n0.260452 0.520904 0.347181 Pd\n0.658417 0.105767 0.778894 Pd\n0.912448 0.824896 0.756702 Pd\n0.175104 0.087552 0.756702 Pd\n0.520904 0.260452 0.652819 Pd\n0.341583 0.894233 0.221106 Pd\n0.577060 0.577060 0.500000 Pd\n0.235720 0.915005 0.000000 Pd\n0.320715 0.084995 0.000000 Pd\n0.000000 0.422940 0.500000 Pd\n0.857886 0.142114 0.500000 Pd\n0.422940 0.422940 0.500000 Pd\n0.666667 0.333333 0.000000 Pd\n0.175104 0.087552 0.243298 Pd\n0.422940 0.000000 0.500000 Pd\n0.715772 0.857886 0.500000 Pd\n0.087552 0.912448 0.243298 Pd\n0.544555 0.089110 0.000000 Pd\n0.341583 0.447350 0.221106 Pd\n0.084995 0.320715 0.000000 Pd\n0.341583 0.894233 0.778894 Pd\n0.764280 0.084995 0.000000 Pd\n0.447350 0.105767 0.221106 Pd\n0.447350 0.341583 0.778894 Pd\n0.284228 0.142114 0.500000 Pd\n0.341583 0.447350 0.778894 Pd\n0.679285 0.915005 0.000000 Pd\n0.447350 0.105767 0.778894 Pd\n0.894233 0.552650 0.778894 Pd\n0.739548 0.260452 0.652819 Pd\n0.105767 0.658417 0.221106 Pd\n0.235720 0.320715 0.000000 Pd\n0.552650 0.894233 0.221106 Pd\n0.087552 0.912448 0.756702 Pd\n0.105767 0.447350 0.221106 Pd\n0.105767 0.447350 0.778894 Pd\n0.915005 0.235720 0.000000 Pd\n0.552650 0.894233 0.778894 Pd\n0.894233 0.552650 0.221106 Pd\n0.000000 0.577060 0.500000 Pd\n0.479096 0.739548 0.347181 Pd\n0.910890 0.455445 0.000000 Pd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Y",
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn-Y",
"density": 9.0855395097582,
"density_atomic": 0.05054677945539956,
"volume": 3323.653886757245,
"volume_molar": 11.913994966412636,
"formula_full": "Y26 Sn62 Pd80",
"formula_reduced": "Y13Sn31Pd40",
"formula_anonymous": "A13B31C40",
"energy": -959.45325004,
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"updated_at": "2021-11-28T01:37:22.443000Z",
"spacegroup": 191
},
{
"id": "mp-729560",
"created_at": "2022-09-04T14:47:23.371952Z",
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Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
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"total_magnetization": 0.0001708,
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-679997",
"created_at": "2022-09-04T14:46:53.229775Z",
"structure_string": "Cs4 Ag8 B60 O96\n1.0\n5.192398 0.000000 0.000000\n0.000000 17.991860 0.000000\n0.000000 0.000000 22.428537\nCs Ag B O\n4 8 60 96\ndirect\n0.531960 0.673943 0.919501 Cs\n0.468040 0.173943 0.580499 Cs\n0.468040 0.826057 0.419501 Cs\n0.531960 0.326057 0.080499 Cs\n0.952452 0.668415 0.183297 Ag\n0.555280 0.951954 0.119547 Ag\n0.047548 0.168415 0.316703 Ag\n0.444720 0.451954 0.380453 Ag\n0.444720 0.548046 0.619547 Ag\n0.952452 0.331585 0.816703 Ag\n0.047548 0.831585 0.683297 Ag\n0.555280 0.048046 0.880453 Ag\n0.266546 0.711182 0.579492 B\n0.421422 0.474116 0.804232 B\n0.807949 0.500000 0.000000 B\n0.135414 0.433065 0.233872 B\n0.864586 0.066935 0.733872 B\n0.734286 0.460596 0.897064 B\n0.135414 0.566935 0.766128 B\n0.143407 0.556107 0.282929 B\n0.826563 0.673942 0.750694 B\n0.515948 0.738689 0.271036 B\n0.733454 0.788818 0.079492 B\n0.790468 0.882364 0.882842 B\n0.438127 0.102978 0.038347 B\n0.393729 0.698030 0.080033 B\n0.790468 0.117636 0.117158 B\n0.421422 0.525884 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"formula_full": "H96 C16 S8 N16 O32",
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"updated_at": "2021-11-28T01:36:37.229000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 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"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
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"volume": 5123.167435035977,
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"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
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"energy": -982.27182573,
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"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
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"created_at": "2022-09-04T14:47:14.203938Z",
"structure_string": "Cu4 H88 C32 N40 O4\n1.0\n3.585706 15.534666 0.000000\n-3.585706 15.534666 0.000000\n0.000000 4.568244 13.210185\nCu H C N O\n4 88 32 40 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.794319 0.205681 0.250000 Cu\n0.205681 0.794319 0.750000 Cu\n0.821428 0.532135 0.965795 H\n0.467865 0.178572 0.534205 H\n0.178572 0.467865 0.034205 H\n0.532135 0.821428 0.465795 H\n0.931472 0.329658 0.905199 H\n0.670342 0.068528 0.594801 H\n0.068528 0.670342 0.094801 H\n0.329658 0.931472 0.405199 H\n0.128414 0.095094 0.949109 H\n0.904906 0.871586 0.550891 H\n0.871586 0.904906 0.050891 H\n0.095094 0.128414 0.449109 H\n0.295815 0.217236 0.107091 H\n0.782764 0.704185 0.392909 H\n0.704185 0.782764 0.892909 H\n0.217236 0.295815 0.607091 H\n0.915004 0.257423 0.148974 H\n0.742577 0.084996 0.351026 H\n0.084996 0.742577 0.851026 H\n0.257423 0.915004 0.648974 H\n0.929620 0.377540 0.293951 H\n0.622460 0.070380 0.206049 H\n0.070380 0.622460 0.706049 H\n0.377540 0.929620 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{
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}