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{
"id": "mp-1002573",
"created_at": "2022-09-04T14:46:10.529504Z",
"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
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{
"id": "mp-1111012",
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"structure_string": "K1 Na2 Ir1 F6\n1.0\n0.000000 4.469960 4.469960\n4.469960 0.000000 4.469960\n4.469960 4.469960 0.000000\nK Na Ir F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Ir\n0.773618 0.226382 0.226382 F\n0.226382 0.226382 0.773618 F\n0.226382 0.773618 0.773618 F\n0.226382 0.773618 0.226382 F\n0.773618 0.226382 0.773618 F\n0.773618 0.773618 0.226382 F\n",
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"formula_full": "K1 Na2 Ir1 F6",
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"energy": -47.35303533,
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"spacegroup": 225
},
{
"id": "mp-569983",
"created_at": "2022-09-04T14:46:10.546575Z",
"structure_string": "Ni8 Pd4 Se8\n1.0\n-5.299085 5.299085 2.824981\n5.299085 -5.299085 2.824981\n5.299085 5.299085 -2.824981\nNi Pd Se\n8 4 8\ndirect\n0.904283 0.095717 0.500000 Ni\n0.595717 0.095717 0.191433 Ni\n0.404283 0.904283 0.808567 Ni\n0.095717 0.904283 0.500000 Ni\n0.095717 0.595717 0.191433 Ni\n0.904283 0.404283 0.808567 Ni\n0.595717 0.404283 0.500000 Ni\n0.404283 0.595717 0.500000 Ni\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.255000 0.755000 Se\n0.500000 0.745000 0.245000 Se\n0.168895 0.831105 0.000000 Se\n0.831105 0.168895 0.000000 Se\n0.745000 0.500000 0.245000 Se\n0.831105 0.831105 0.662210 Se\n0.168895 0.168895 0.337790 Se\n0.255000 0.500000 0.755000 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.990693011411878,
"density_atomic": 0.06303078288097697,
"volume": 317.3052766577029,
"volume_molar": 9.554285199617146,
"formula_full": "Ni8 Pd4 Se8",
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"formula_anonymous": "AB2C2",
"energy": -103.84208098,
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"updated_at": "2021-11-28T01:37:20.531000Z",
"spacegroup": 139
},
{
"id": "mp-1220328",
"created_at": "2022-09-04T14:46:10.620597Z",
"structure_string": "Nd2 Al3 Ga1\n1.0\n3.851053 0.000000 0.000000\n0.000000 4.511839 0.000000\n0.000000 0.000000 7.841668\nNd Al Ga\n2 3 1\ndirect\n0.000000 0.500000 0.002103 Nd\n0.000000 0.000000 0.497970 Nd\n0.500000 0.000000 0.832849 Al\n0.500000 0.000000 0.167925 Al\n0.500000 0.500000 0.664363 Al\n0.500000 0.500000 0.334790 Ga\n",
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"density": 5.352073164007639,
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"formula_full": "Nd2 Al3 Ga1",
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"updated_at": "2021-11-28T01:37:21.726000Z",
"spacegroup": 25
},
{
"id": "mp-1193804",
"created_at": "2022-09-04T14:46:10.624789Z",
"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.809571 0.000000 0.000000\n0.000000 8.312716 0.000000\n0.000000 0.000000 12.825664\nPr Ga Ni\n12 8 8\ndirect\n0.147119 0.894423 0.598544 Pr\n0.852881 0.105577 0.098544 Pr\n0.147119 0.605577 0.401456 Pr\n0.852881 0.394423 0.901456 Pr\n0.852881 0.105577 0.401456 Pr\n0.147119 0.894423 0.901456 Pr\n0.852881 0.394423 0.598544 Pr\n0.147119 0.605577 0.098544 Pr\n0.354021 0.245437 0.750000 Pr\n0.645979 0.754563 0.250000 Pr\n0.354021 0.254563 0.250000 Pr\n0.645979 0.745437 0.750000 Pr\n0.842380 0.100284 0.750000 Ga\n0.157620 0.899716 0.250000 Ga\n0.842380 0.399716 0.250000 Ga\n0.157620 0.600284 0.750000 Ga\n0.364407 0.250000 0.500000 Ga\n0.635593 0.750000 0.000000 Ga\n0.635593 0.750000 0.500000 Ga\n0.364407 0.250000 0.000000 Ga\n0.618316 0.030770 0.588206 Ni\n0.381684 0.969230 0.088206 Ni\n0.618316 0.469230 0.411794 Ni\n0.381684 0.530770 0.911794 Ni\n0.381684 0.969230 0.411794 Ni\n0.618316 0.030770 0.911794 Ni\n0.381684 0.530770 0.588206 Ni\n0.618316 0.469230 0.088206 Ni\n",
"nsites": 28,
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"elements": [
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],
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"density": 7.287311181341561,
"density_atomic": 0.04520548843533234,
"volume": 619.3938163073882,
"volume_molar": 13.321702670273842,
"formula_full": "Pr12 Ga8 Ni8",
"formula_reduced": "Pr3(GaNi)2",
"formula_anonymous": "A2B2C3",
"energy": -141.28013402,
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"updated_at": "2021-11-28T01:37:20.073000Z",
"spacegroup": 57
},
{
"id": "mp-23112",
"created_at": "2022-09-04T14:46:10.629557Z",
"structure_string": "As2 S6 Cl6 F12\n1.0\n7.829904 0.000000 0.000000\n-3.690552 -7.606688 0.000000\n-3.894110 0.057441 -9.587830\nAs S Cl F\n2 6 6 12\ndirect\n0.788554 0.745631 0.750571 As\n0.211446 0.254369 0.249429 As\n0.541445 0.221960 0.021335 S\n0.346897 0.843112 0.082130 S\n0.099066 0.325643 0.607389 S\n0.900934 0.674357 0.392611 S\n0.458555 0.778040 0.978665 S\n0.653103 0.156888 0.917870 S\n0.178934 0.717843 0.519090 Cl\n0.500625 0.843159 0.293439 Cl\n0.821066 0.282157 0.480910 Cl\n0.100122 0.343929 0.796789 Cl\n0.499375 0.156841 0.706561 Cl\n0.899878 0.656071 0.203211 Cl\n0.697419 0.866603 0.605320 F\n0.534821 0.609866 0.742672 F\n0.041181 0.881052 0.759606 F\n0.228159 0.400573 0.364087 F\n0.465179 0.390134 0.257328 F\n0.958819 0.118948 0.240394 F\n0.771841 0.599427 0.635913 F\n0.876709 0.622776 0.896315 F\n0.195416 0.108735 0.134830 F\n0.123291 0.377224 0.103685 F\n0.302581 0.133397 0.394680 F\n0.804584 0.891265 0.865170 F\n",
"nsites": 26,
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"elements": [
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"S",
"Cl",
"F"
],
"chemical_system": "As-Cl-F-S",
"density": 2.2766737330504534,
"density_atomic": 0.045530349308774164,
"volume": 571.0476724805081,
"volume_molar": 13.22665178595384,
"formula_full": "As2 S6 Cl6 F12",
"formula_reduced": "AsS3(ClF2)3",
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"energy": -107.47899865,
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"updated_at": "2021-11-28T01:37:22.752000Z",
"spacegroup": 2
},
{
"id": "mp-29094",
"created_at": "2022-09-04T14:46:10.652598Z",
"structure_string": "Nd18 P6 O42\n1.0\n6.680015 6.555578 0.000000\n-6.680015 6.555578 0.000000\n0.000000 3.916840 11.765134\nNd P O\n18 6 42\ndirect\n0.832227 0.522668 0.271421 Nd\n0.522668 0.832227 0.271421 Nd\n0.820319 0.165990 0.811478 Nd\n0.165990 0.820319 0.811478 Nd\n0.809541 0.190459 0.500000 Nd\n0.190460 0.809540 0.500000 Nd\n0.476185 0.161738 0.387646 Nd\n0.161738 0.476185 0.387646 Nd\n0.523815 0.838262 0.612354 Nd\n0.838262 0.523815 0.612354 Nd\n0.477220 0.823226 0.945690 Nd\n0.823226 0.477220 0.945690 Nd\n0.522780 0.176774 0.054310 Nd\n0.176774 0.522780 0.054310 Nd\n0.834010 0.179681 0.188522 Nd\n0.179681 0.834010 0.188522 Nd\n0.477332 0.167773 0.728579 Nd\n0.167773 0.477332 0.728579 Nd\n0.163605 0.163605 0.611533 P\n0.836395 0.836395 0.388467 P\n0.831967 0.831967 0.766338 P\n0.503714 0.503714 0.180330 P\n0.168033 0.168033 0.233662 P\n0.496286 0.496286 0.819670 P\n0.796881 0.796881 0.281384 O\n0.611414 0.611414 0.210927 O\n0.927368 0.927368 0.819062 O\n0.743427 0.936224 0.694287 O\n0.936224 0.743427 0.694287 O\n0.808088 0.998960 0.387468 O\n0.998960 0.808088 0.387468 O\n0.266716 0.266716 0.505371 O\n0.191912 0.001040 0.612532 O\n0.001040 0.191912 0.612532 O\n0.256573 0.063776 0.305713 O\n0.063776 0.256573 0.305713 O\n0.715829 0.286526 0.336253 O\n0.286526 0.715829 0.336253 O\n0.406638 0.406638 0.291492 O\n0.284171 0.713474 0.663747 O\n0.713474 0.284171 0.663747 O\n0.593362 0.593362 0.708509 O\n0.733284 0.733284 0.494629 O\n0.441955 0.895220 0.444085 O\n0.895220 0.441955 0.444085 O\n0.426307 0.920345 0.111101 O\n0.920345 0.426307 0.111101 O\n0.725987 0.725987 0.871125 O\n0.104780 0.558045 0.555915 O\n0.558045 0.104780 0.555915 O\n0.916964 0.405154 0.777372 O\n0.405154 0.916964 0.777372 O\n0.079655 0.573693 0.888899 O\n0.573693 0.079655 0.888899 O\n0.388586 0.388586 0.789073 O\n0.203119 0.203119 0.718616 O\n0.072632 0.072632 0.180938 O\n0.083036 0.594846 0.222628 O\n0.594846 0.083036 0.222628 O\n0.213788 0.786212 0.000000 O\n0.786212 0.213788 0.000000 O\n0.274013 0.274013 0.128875 O\n0.400065 0.591878 0.888202 O\n0.591878 0.400065 0.888202 O\n0.408122 0.599935 0.111798 O\n0.599935 0.408122 0.111798 O\n",
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"volume": 1030.422422146767,
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"formula_full": "Nd18 P6 O42",
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},
{
"id": "mp-1105721",
"created_at": "2022-09-04T14:46:10.664267Z",
"structure_string": "Na1 Cr2 In1 H4 O10\n1.0\n0.000000 -5.736732 0.000000\n-5.180229 2.868366 2.154372\n0.013146 0.000000 -7.434236\nNa Cr In H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.500000 Na\n0.611699 0.223399 0.315661 Cr\n0.388301 0.776601 0.684339 Cr\n0.000000 0.000000 0.000000 In\n0.272228 0.544455 0.202350 H\n0.727772 0.455545 0.797650 H\n0.243032 0.486063 0.964818 H\n0.756968 0.513937 0.035182 H\n0.206338 0.412675 0.066436 O\n0.793662 0.587325 0.933564 O\n0.742332 0.484665 0.267324 O\n0.257668 0.515335 0.732676 O\n0.651053 0.302106 0.550977 O\n0.348947 0.697894 0.449023 O\n0.767476 0.045458 0.223251 O\n0.277982 0.045458 0.223251 O\n0.232524 0.954542 0.776749 O\n0.722018 0.954542 0.776749 O\n",
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{
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"structure_string": "Sr1 Ce1 Mg6\n1.0\n3.536878 -5.822667 0.000000\n3.536878 5.822667 0.000000\n0.000000 0.000000 5.435975\nSr Ce Mg\n1 1 6\ndirect\n0.655138 0.344862 0.500000 Sr\n0.848720 0.151280 0.000000 Ce\n0.842479 0.672918 0.000000 Mg\n0.327082 0.157521 0.000000 Mg\n0.340628 0.659372 0.000000 Mg\n0.665704 0.841202 0.500000 Mg\n0.158798 0.334296 0.500000 Mg\n0.161453 0.838547 0.500000 Mg\n",
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{
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"structure_string": "Ba8 Fe3 N8\n1.0\n10.284752 0.059398 -0.013021\n1.553438 5.494818 0.000000\n2.116813 -0.598444 7.599777\nBa Fe N\n8 3 8\ndirect\n0.056221 0.971889 0.731294 Ba\n0.943779 0.028111 0.268706 Ba\n0.664429 0.667785 0.471568 Ba\n0.335571 0.332215 0.528432 Ba\n0.795975 0.602013 0.948421 Ba\n0.204025 0.397987 0.051579 Ba\n0.593874 0.203063 0.805195 Ba\n0.406126 0.796937 0.194805 Ba\n0.000000 0.500000 0.500000 Fe\n0.371075 0.814462 0.799655 Fe\n0.628925 0.185538 0.200345 Fe\n0.218148 0.890926 0.979203 N\n0.781852 0.109074 0.020797 N\n0.357395 0.821303 0.586705 N\n0.642605 0.178697 0.413295 N\n0.539732 0.730134 0.834784 N\n0.460268 0.269866 0.165216 N\n0.042498 0.478750 0.697544 N\n0.957502 0.521250 0.302456 N\n",
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{
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}