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{
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{
"id": "mp-570259",
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"structure_string": "Mg1 Cl2\n1.0\n1.838415 -3.184229 0.000000\n1.838415 3.184229 0.000000\n0.000000 0.000000 6.415652\nMg Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.213751 Cl\n0.666667 0.333333 0.786249 Cl\n",
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{
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"structure_string": "Li4 Al20 O32\n1.0\n7.987367 0.000000 0.000000\n0.000000 7.987367 0.000000\n0.000000 0.000000 7.987367\nLi Al O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.997622 0.997622 0.997622 Al\n0.002378 0.497622 0.502378 Al\n0.118726 0.625000 0.131274 Al\n0.125000 0.368726 0.881274 Al\n0.131274 0.118726 0.625000 Al\n0.247622 0.747622 0.752378 Al\n0.252378 0.252378 0.252378 Al\n0.368726 0.881274 0.125000 Al\n0.375000 0.631274 0.381274 Al\n0.381274 0.375000 0.631274 Al\n0.497622 0.502378 0.002378 Al\n0.502378 0.002378 0.497622 Al\n0.618726 0.875000 0.868726 Al\n0.625000 0.131274 0.118726 Al\n0.631274 0.381274 0.375000 Al\n0.747622 0.752378 0.247622 Al\n0.752378 0.247622 0.747622 Al\n0.868726 0.618726 0.875000 Al\n0.875000 0.868726 0.618726 Al\n0.881274 0.125000 0.368726 Al\n0.614494 0.885506 0.114494 O\n0.615474 0.614717 0.366894 O\n0.864494 0.864494 0.864494 O\n0.865474 0.116894 0.135283 O\n0.866894 0.884526 0.385283 O\n0.885283 0.633106 0.115474 O\n0.114494 0.614494 0.885506 O\n0.114717 0.133106 0.384526 O\n0.115474 0.885283 0.633106 O\n0.116894 0.135283 0.865474 O\n0.133106 0.384526 0.114717 O\n0.135283 0.865474 0.116894 O\n0.364494 0.635506 0.135506 O\n0.364717 0.134526 0.616894 O\n0.365474 0.383106 0.864717 O\n0.366894 0.615474 0.614717 O\n0.383106 0.864717 0.365474 O\n0.384526 0.114717 0.133106 O\n0.385283 0.866894 0.884526 O\n0.385506 0.385506 0.385506 O\n0.614717 0.366894 0.615474 O\n0.616894 0.364717 0.134526 O\n0.633106 0.115474 0.885283 O\n0.634526 0.883106 0.635283 O\n0.635283 0.634526 0.883106 O\n0.635506 0.135506 0.364494 O\n0.864717 0.365474 0.383106 O\n0.883106 0.635283 0.634526 O\n0.884526 0.385283 0.866894 O\n0.885506 0.114494 0.614494 O\n0.134526 0.616894 0.364717 O\n0.135506 0.364494 0.635506 O\n",
"nsites": 56,
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"formula_full": "Li4 Al20 O32",
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"updated_at": "2021-11-28T01:34:56.163000Z",
"spacegroup": 212
},
{
"id": "mp-1516351",
"created_at": "2022-09-04T14:40:18.294345Z",
"structure_string": "Ba1 Sr1 Dy1 V1 O6\n1.0\n-0.000000 -4.141503 -4.141503\n4.141503 0.000000 -4.141503\n4.141503 -4.141503 -0.000000\nBa Sr Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730825 0.269175 0.269175 O\n0.269175 0.730825 0.730825 O\n0.730825 0.269175 0.730825 O\n0.269175 0.730825 0.269175 O\n0.730825 0.730825 0.269175 O\n0.269175 0.269175 0.730825 O\n",
"nsites": 10,
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"density": 6.245962016245614,
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"volume": 142.07050903337415,
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"formula_full": "Ba1 Sr1 Dy1 V1 O6",
"formula_reduced": "BaSrDyVO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-8863",
"created_at": "2022-09-04T14:40:18.777264Z",
"structure_string": "Ba24 Mo8 N32\n1.0\n10.519620 0.000000 0.000000\n0.000000 10.965355 0.000000\n0.000000 0.000000 12.389868\nBa Mo N\n24 8 32\ndirect\n0.532496 0.374406 0.393460 Ba\n0.206329 0.721359 0.378839 Ba\n0.793671 0.778641 0.878839 Ba\n0.293671 0.221359 0.621161 Ba\n0.293671 0.721359 0.878839 Ba\n0.793671 0.278641 0.621161 Ba\n0.206329 0.221359 0.121161 Ba\n0.706329 0.778641 0.378839 Ba\n0.706329 0.278641 0.121161 Ba\n0.032496 0.625594 0.106540 Ba\n0.967504 0.874406 0.606540 Ba\n0.467504 0.125594 0.893460 Ba\n0.467504 0.625594 0.606540 Ba\n0.967504 0.374406 0.893460 Ba\n0.032496 0.125594 0.393460 Ba\n0.532496 0.874406 0.106540 Ba\n0.879319 0.469737 0.360838 Ba\n0.379319 0.530263 0.139162 Ba\n0.620681 0.969737 0.639162 Ba\n0.120681 0.030263 0.860838 Ba\n0.120681 0.530263 0.639162 Ba\n0.620681 0.469737 0.860838 Ba\n0.379319 0.030263 0.360838 Ba\n0.879319 0.969737 0.139162 Ba\n0.701396 0.094935 0.385356 Mo\n0.201396 0.905065 0.114644 Mo\n0.798604 0.594935 0.614644 Mo\n0.298604 0.405065 0.885356 Mo\n0.298604 0.905065 0.614644 Mo\n0.798604 0.094935 0.885356 Mo\n0.201396 0.405065 0.385356 Mo\n0.701396 0.594935 0.114644 Mo\n0.792660 0.225527 0.321488 N\n0.292660 0.774473 0.178512 N\n0.707340 0.725527 0.678512 N\n0.207340 0.274473 0.821488 N\n0.207340 0.774473 0.678512 N\n0.707340 0.225527 0.821488 N\n0.292660 0.274473 0.321488 N\n0.792660 0.725527 0.178512 N\n0.813431 0.493178 0.036948 N\n0.313431 0.506822 0.463052 N\n0.686569 0.993178 0.963052 N\n0.186569 0.006822 0.536948 N\n0.186569 0.506822 0.963052 N\n0.686569 0.493178 0.536948 N\n0.313431 0.006822 0.036948 N\n0.623097 0.994129 0.282715 N\n0.575654 0.152140 0.482037 N\n0.075654 0.847860 0.017963 N\n0.924346 0.652140 0.517963 N\n0.424346 0.347860 0.982037 N\n0.424346 0.847860 0.517963 N\n0.924346 0.152140 0.982037 N\n0.075654 0.347860 0.482037 N\n0.575654 0.652140 0.017963 N\n0.623097 0.494129 0.217285 N\n0.123097 0.505871 0.282715 N\n0.876903 0.994129 0.782715 N\n0.376903 0.005871 0.717285 N\n0.376903 0.505871 0.782715 N\n0.876903 0.494129 0.717285 N\n0.123097 0.005871 0.217285 N\n0.813431 0.993178 0.463052 N\n",
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"elements": [
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],
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"volume": 1429.1882202290442,
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"formula_full": "Ba24 Mo8 N32",
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"spacegroup": 61
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{
"id": "mp-684090",
"created_at": "2022-09-04T14:40:13.696474Z",
"structure_string": "Li4 Sb4 P8 O28\n1.0\n9.135950 0.000000 0.000000\n0.000000 7.230900 0.000000\n0.000000 3.516138 8.490464\nLi Sb P O\n4 4 8 28\ndirect\n0.047110 0.711319 0.176316 Li\n0.452890 0.711319 0.676316 Li\n0.952890 0.288681 0.823684 Li\n0.547110 0.288681 0.323684 Li\n0.910811 0.251666 0.385833 Sb\n0.089189 0.748334 0.614167 Sb\n0.410811 0.748334 0.114167 Sb\n0.589189 0.251666 0.885833 Sb\n0.755682 0.931057 0.749442 P\n0.724808 0.531991 0.530228 P\n0.775192 0.531991 0.030228 P\n0.255682 0.068943 0.750558 P\n0.224808 0.468009 0.969772 P\n0.275192 0.468009 0.469772 P\n0.244318 0.068943 0.250558 P\n0.744318 0.931057 0.249442 P\n0.373530 0.471524 0.896579 O\n0.626470 0.528476 0.103421 O\n0.245490 0.888223 0.195302 O\n0.820111 0.747853 0.902765 O\n0.389236 0.121208 0.298474 O\n0.110764 0.121208 0.798474 O\n0.745490 0.111777 0.304698 O\n0.281158 0.616807 0.556432 O\n0.095719 0.510588 0.851677 O\n0.254510 0.888223 0.695302 O\n0.595719 0.489412 0.648323 O\n0.126470 0.471524 0.396579 O\n0.889236 0.878792 0.201526 O\n0.118893 0.025726 0.372051 O\n0.881107 0.974274 0.627949 O\n0.873530 0.528476 0.603421 O\n0.320111 0.252147 0.597235 O\n0.754510 0.111777 0.804698 O\n0.610764 0.878792 0.701526 O\n0.904281 0.489412 0.148323 O\n0.718842 0.383193 0.443568 O\n0.781158 0.383193 0.943568 O\n0.179889 0.252147 0.097235 O\n0.618893 0.974274 0.127949 O\n0.404281 0.510588 0.351677 O\n0.218842 0.616807 0.056432 O\n0.381107 0.025726 0.872051 O\n0.679889 0.747853 0.402765 O\n",
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"formula_full": "Li4 Sb4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-551403",
"created_at": "2022-09-04T14:40:11.004597Z",
"structure_string": "Ba4 Fe4 S4 O2 F4\n1.0\n4.103571 0.002494 -0.847988\n-0.177284 4.099419 -0.848190\n3.843178 4.016963 18.614128\nBa Fe S O F\n4 4 4 2 4\ndirect\n0.999999 0.999997 0.333368 Ba\n0.499998 0.499997 0.833368 Ba\n0.499993 0.499998 0.166633 Ba\n0.999992 0.999998 0.666633 Ba\n0.500035 0.000000 0.999992 Fe\n0.499997 0.000015 0.500003 Fe\n0.000036 0.500000 0.499992 Fe\n0.999996 0.500016 0.000003 Fe\n0.500060 0.500066 0.412633 S\n0.000059 0.000066 0.912634 S\n0.999934 0.999932 0.087367 S\n0.499933 0.499932 0.587367 S\n0.499993 0.499999 0.999999 O\n0.999993 0.999999 0.499999 O\n0.499984 0.000009 0.250009 F\n0.999984 0.500008 0.750009 F\n0.000007 0.499986 0.249996 F\n0.500007 0.999986 0.749996 F\n",
"nsites": 18,
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"elements": [
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"S",
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],
"chemical_system": "Ba-F-Fe-O-S",
"density": 4.912043456610995,
"density_atomic": 0.05277400939619462,
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"formula_full": "Ba4 Fe4 S4 O2 F4",
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"spacegroup": 139
},
{
"id": "mp-1198102",
"created_at": "2022-09-04T14:40:07.293773Z",
"structure_string": "Sb4 H48 C12 N6 Cl18\n1.0\n9.354150 0.000000 0.000000\n0.000000 9.710944 0.000000\n0.000000 1.523139 14.616411\nSb H C N Cl\n4 48 12 6 18\ndirect\n0.196570 0.998789 0.502866 Sb\n0.803430 0.998789 0.002866 Sb\n0.700089 0.325919 0.339204 Sb\n0.299911 0.325919 0.839204 Sb\n0.264072 0.721932 0.775389 H\n0.735928 0.721932 0.275389 H\n0.285884 0.890842 0.739800 H\n0.714116 0.890842 0.239800 H\n0.112800 0.647384 0.438490 H\n0.887200 0.647384 0.938490 H\n0.033578 0.499332 0.422476 H\n0.966422 0.499332 0.922476 H\n0.142697 0.039228 0.203559 H\n0.857303 0.039228 0.703559 H\n0.119252 0.130028 0.099980 H\n0.880748 0.130028 0.599980 H\n0.511716 0.776484 0.735325 H\n0.488284 0.776484 0.235325 H\n0.490183 0.713079 0.853774 H\n0.509817 0.713079 0.353774 H\n0.511032 0.894619 0.822494 H\n0.488968 0.894619 0.322494 H\n0.126136 0.861298 0.866827 H\n0.873864 0.861298 0.366827 H\n0.287320 0.949825 0.893883 H\n0.712680 0.949825 0.393883 H\n0.264983 0.769980 0.933047 H\n0.735017 0.769980 0.433047 H\n0.218507 0.551500 0.581069 H\n0.781493 0.551500 0.081069 H\n0.135402 0.388534 0.564971 H\n0.864598 0.388534 0.064971 H\n0.028153 0.537007 0.583597 H\n0.971847 0.537007 0.083597 H\n0.262952 0.383418 0.418385 H\n0.737048 0.383418 0.918385 H\n0.243287 0.527673 0.332163 H\n0.756713 0.527673 0.832163 H\n0.345608 0.545263 0.433986 H\n0.654392 0.545263 0.933986 H\n0.055149 0.267155 0.220524 H\n0.944851 0.267155 0.720524 H\n0.207940 0.336459 0.156653 H\n0.792060 0.336459 0.656653 H\n0.232792 0.241521 0.266627 H\n0.767208 0.241521 0.766627 H\n0.367431 0.174221 0.082545 H\n0.632569 0.174221 0.582545 H\n0.399104 0.091172 0.195240 H\n0.600896 0.091172 0.695240 H\n0.335990 0.992049 0.106046 H\n0.664010 0.992049 0.606046 H\n0.467603 0.798329 0.801235 C\n0.532397 0.798329 0.301235 C\n0.241547 0.851408 0.877919 C\n0.758453 0.851408 0.377919 C\n0.126108 0.501370 0.552983 C\n0.873892 0.501370 0.052983 C\n0.252977 0.496114 0.405506 C\n0.747023 0.496114 0.905506 C\n0.167773 0.251143 0.204392 C\n0.832227 0.251143 0.704392 C\n0.331990 0.091963 0.134227 C\n0.668010 0.091963 0.634227 C\n0.309700 0.813406 0.792340 N\n0.690300 0.813406 0.292340 N\n0.122389 0.540675 0.452328 N\n0.877611 0.540675 0.952328 N\n0.181580 0.121041 0.159761 N\n0.818420 0.121041 0.659761 N\n0.008004 0.849118 0.571373 Cl\n0.991996 0.849118 0.071373 Cl\n0.158440 0.878414 0.350001 Cl\n0.841560 0.878414 0.850001 Cl\n0.380696 0.818513 0.550907 Cl\n0.619304 0.818513 0.050907 Cl\n0.490655 0.159386 0.390367 Cl\n0.509345 0.159386 0.890367 Cl\n0.227645 0.094259 0.666007 Cl\n0.772355 0.094259 0.166007 Cl\n0.965013 0.196554 0.466528 Cl\n0.034987 0.196554 0.966528 Cl\n0.890506 0.525325 0.290617 Cl\n0.109494 0.525325 0.790617 Cl\n0.647059 0.455020 0.467959 Cl\n0.352941 0.455020 0.967959 Cl\n0.537158 0.452681 0.232219 Cl\n0.462842 0.452681 0.732219 Cl\n",
"nsites": 88,
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"elements": [
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"N",
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],
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"volume": 1327.7200878306635,
"volume_molar": 9.086042339540704,
"formula_full": "Sb4 H48 C12 N6 Cl18",
"formula_reduced": "Sb2H24C6(NCl3)3",
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"energy": -425.66501743,
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