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{
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"results": [
{
"id": "mp-1246390",
"created_at": "2022-09-04T14:40:35.432051Z",
"structure_string": "Ba10 Sn4 N12\n1.0\n6.710231 -0.142759 0.092014\n-3.911418 6.243105 0.000000\n-2.011979 -1.260541 14.531518\nBa Sn N\n10 4 12\ndirect\n0.090860 0.770360 0.987837 Ba\n0.909140 0.679500 0.512163 Ba\n0.909140 0.229640 0.012163 Ba\n0.090860 0.320500 0.487837 Ba\n0.314861 0.081266 0.710882 Ba\n0.685139 0.766406 0.789118 Ba\n0.685139 0.918734 0.289118 Ba\n0.314861 0.233594 0.210882 Ba\n0.000000 0.384654 0.750000 Ba\n0.000000 0.615346 0.250000 Ba\n0.556490 0.896871 0.576017 Sn\n0.443510 0.340380 0.923983 Sn\n0.443510 0.103129 0.423983 Sn\n0.556490 0.659620 0.076017 Sn\n0.898441 0.971598 0.623628 N\n0.101559 0.073157 0.876372 N\n0.101559 0.028402 0.376372 N\n0.898441 0.926843 0.123628 N\n0.287707 0.708343 0.657348 N\n0.712293 0.420636 0.842652 N\n0.712293 0.291657 0.342652 N\n0.287707 0.579364 0.157348 N\n0.612641 0.220944 0.563951 N\n0.387359 0.608303 0.936049 N\n0.387359 0.779056 0.436049 N\n0.612641 0.391697 0.063951 N\n",
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"formula_full": "Ba10 Sn4 N12",
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{
"id": "mp-1018763",
"created_at": "2022-09-04T14:40:35.468767Z",
"structure_string": "Li3 Dy1 Sb2\n1.0\n2.273568 -3.937934 0.000000\n2.273568 3.937934 0.000000\n0.000000 0.000000 7.169203\nLi Dy Sb\n3 1 2\ndirect\n0.666667 0.333333 0.352874 Li\n0.333333 0.666667 0.647126 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Dy\n0.666667 0.333333 0.752848 Sb\n0.333333 0.666667 0.247152 Sb\n",
"nsites": 6,
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"elements": [
"Li",
"Dy",
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"volume": 128.37405350866084,
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"formula_full": "Li3 Dy1 Sb2",
"formula_reduced": "Li3DySb2",
"formula_anonymous": "AB2C3",
"energy": -23.86614236,
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"total_magnetization": 3.01e-05,
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"updated_at": "2021-11-28T01:35:04.791000Z",
"spacegroup": 164
},
{
"id": "mp-1212193",
"created_at": "2022-09-04T14:40:35.489093Z",
"structure_string": "Hf4 Sb4 Pd4\n1.0\n4.416365 0.000000 0.000000\n0.000000 6.680128 0.000000\n0.000000 0.000000 8.021682\nHf Sb Pd\n4 4 4\ndirect\n0.250000 0.514730 0.204897 Hf\n0.750000 0.485270 0.795103 Hf\n0.750000 0.985270 0.704897 Hf\n0.250000 0.014730 0.295103 Hf\n0.250000 0.762522 0.899936 Sb\n0.750000 0.237478 0.100064 Sb\n0.750000 0.737478 0.399936 Sb\n0.250000 0.262522 0.600064 Sb\n0.250000 0.670732 0.576833 Pd\n0.750000 0.329268 0.423167 Pd\n0.750000 0.829268 0.076833 Pd\n0.250000 0.170732 0.923167 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Sb",
"Pd"
],
"chemical_system": "Hf-Pd-Sb",
"density": 11.413951937562151,
"density_atomic": 0.050706783303141004,
"volume": 236.6547277956925,
"volume_molar": 11.876400685876206,
"formula_full": "Hf4 Sb4 Pd4",
"formula_reduced": "HfSbPd",
"formula_anonymous": "ABC",
"energy": -84.15098771,
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"updated_at": "2021-11-28T01:35:02.001000Z",
"spacegroup": 62
},
{
"id": "mp-1193801",
"created_at": "2022-09-04T14:40:35.538920Z",
"structure_string": "Ca4 Al2 Pb2 F18\n1.0\n5.443068 0.000000 0.000000\n-0.163009 5.443910 0.000000\n-2.371610 -0.386817 12.136136\nCa Al Pb F\n4 2 2 18\ndirect\n0.958382 0.242165 0.386053 Ca\n0.041618 0.757835 0.613947 Ca\n0.551252 0.265648 0.613392 Ca\n0.448748 0.734352 0.386608 Ca\n0.796361 0.793146 0.181368 Al\n0.203639 0.206854 0.818632 Al\n0.727749 0.717841 0.894516 Pb\n0.272251 0.282159 0.105484 Pb\n0.151347 0.951252 0.904201 F\n0.848653 0.048748 0.095799 F\n0.258075 0.450688 0.725127 F\n0.741925 0.549312 0.274873 F\n0.629352 0.999564 0.264985 F\n0.370648 0.000436 0.735015 F\n0.958222 0.593954 0.099177 F\n0.041778 0.406046 0.900823 F\n0.084284 0.890092 0.279093 F\n0.915716 0.109908 0.720907 F\n0.499605 0.703790 0.092287 F\n0.500395 0.296210 0.907713 F\n0.748132 0.992081 0.498818 F\n0.251868 0.007919 0.501182 F\n0.749559 0.488225 0.494349 F\n0.250441 0.511775 0.505651 F\n0.743421 0.613581 0.708442 F\n0.256579 0.386419 0.291558 F\n",
"nsites": 26,
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"elements": [
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"Al",
"Pb",
"F"
],
"chemical_system": "Al-Ca-F-Pb",
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"volume": 359.61279151935463,
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"formula_full": "Ca4 Al2 Pb2 F18",
"formula_reduced": "Ca2AlPbF9",
"formula_anonymous": "ABC2D9",
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"total_magnetization": 6e-07,
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"updated_at": "2021-11-28T01:34:53.140000Z",
"spacegroup": 2
},
{
"id": "mp-1102609",
"created_at": "2022-09-04T14:40:35.540981Z",
"structure_string": "Ba4 Si4 Pd4\n1.0\n6.749813 0.000000 0.000000\n0.000000 6.749813 0.000000\n0.000000 0.000000 6.749813\nBa Si Pd\n4 4 4\ndirect\n0.367604 0.867604 0.632396 Ba\n0.867604 0.632396 0.367604 Ba\n0.632396 0.367604 0.867604 Ba\n0.132396 0.132396 0.132396 Ba\n0.656220 0.156220 0.343780 Si\n0.156220 0.343780 0.656220 Si\n0.343780 0.656220 0.156220 Si\n0.843780 0.843780 0.843780 Si\n0.094533 0.594533 0.905467 Pd\n0.594533 0.905467 0.094533 Pd\n0.905467 0.094533 0.594533 Pd\n0.405467 0.405467 0.405467 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Si",
"Pd"
],
"chemical_system": "Ba-Pd-Si",
"density": 5.871313155744092,
"density_atomic": 0.03902168535640475,
"volume": 307.52131514561563,
"volume_molar": 15.432805387560142,
"formula_full": "Ba4 Si4 Pd4",
"formula_reduced": "BaSiPd",
"formula_anonymous": "ABC",
"energy": -58.55830722,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.801000Z",
"spacegroup": 198
},
{
"id": "mp-1100167",
"created_at": "2022-09-04T14:40:35.546551Z",
"structure_string": "Ba1 Mg6 Ga1\n1.0\n3.067920 -7.119827 0.000000\n3.067920 7.119827 0.000000\n0.000000 0.000000 5.015692\nBa Mg Ga\n1 6 1\ndirect\n0.794695 0.205305 0.500000 Ba\n0.302649 0.178783 0.500000 Mg\n0.821217 0.697351 0.500000 Mg\n0.184637 0.325738 0.000000 Mg\n0.674262 0.815363 0.000000 Mg\n0.625661 0.374339 0.000000 Mg\n0.203278 0.796722 0.000000 Mg\n0.393605 0.606395 0.500000 Ga\n",
"nsites": 8,
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"elements": [
"Ba",
"Mg",
"Ga"
],
"chemical_system": "Ba-Ga-Mg",
"density": 2.6742488333380647,
"density_atomic": 0.03651032171206767,
"volume": 219.11611908245058,
"volume_molar": 16.494351398742996,
"formula_full": "Ba1 Mg6 Ga1",
"formula_reduced": "BaMg6Ga",
"formula_anonymous": "ABC6",
"energy": -14.51966231,
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"spacegroup": 38
},
{
"id": "mp-1214538",
"created_at": "2022-09-04T14:40:35.425398Z",
"structure_string": "Ba8 Na8 Ga8 F48\n1.0\n5.618204 0.000000 0.000000\n0.000000 10.063189 0.000000\n0.000000 0.000000 19.353681\nBa Na Ga F\n8 8 8 48\ndirect\n0.759568 0.366867 0.112083 Ba\n0.240432 0.866867 0.887917 Ba\n0.740432 0.366867 0.612083 Ba\n0.259568 0.866867 0.387917 Ba\n0.258941 0.001524 0.137023 Ba\n0.741059 0.501524 0.862977 Ba\n0.241059 0.001524 0.637023 Ba\n0.758941 0.501524 0.362977 Ba\n0.256867 0.637573 0.064345 Na\n0.743133 0.137573 0.935655 Na\n0.243133 0.637573 0.564345 Na\n0.756867 0.137573 0.435655 Na\n0.262746 0.229718 0.312759 Na\n0.737254 0.729718 0.687241 Na\n0.237254 0.229718 0.812759 Na\n0.762746 0.729718 0.187241 Na\n0.263660 0.262027 0.492912 Ga\n0.736340 0.762027 0.507088 Ga\n0.236340 0.262027 0.992912 Ga\n0.763660 0.762027 0.007088 Ga\n0.251858 0.605060 0.243950 Ga\n0.748142 0.105060 0.756050 Ga\n0.248142 0.605060 0.743950 Ga\n0.751858 0.105060 0.256050 Ga\n0.027846 0.173846 0.058505 F\n0.972154 0.673846 0.941495 F\n0.472154 0.173846 0.558505 F\n0.527846 0.673846 0.441495 F\n0.336426 0.119232 0.429002 F\n0.663574 0.619232 0.570998 F\n0.163574 0.119232 0.929002 F\n0.836426 0.619232 0.070998 F\n0.496124 0.164679 0.034701 F\n0.503876 0.664679 0.965299 F\n0.003876 0.164679 0.534701 F\n0.996124 0.664679 0.465299 F\n0.475919 0.540829 0.178299 F\n0.524081 0.040829 0.821701 F\n0.024081 0.540829 0.678299 F\n0.975919 0.040829 0.321701 F\n0.534404 0.192947 0.192439 F\n0.465596 0.692947 0.807561 F\n0.965596 0.192947 0.692439 F\n0.034404 0.692947 0.307561 F\n0.299630 0.462568 0.308785 F\n0.700370 0.962568 0.691215 F\n0.200370 0.462568 0.808785 F\n0.799630 0.962568 0.191215 F\n0.049408 0.325479 0.424245 F\n0.950592 0.825479 0.575755 F\n0.450592 0.325479 0.924245 F\n0.549408 0.825479 0.075755 F\n0.007491 0.201541 0.212026 F\n0.992509 0.701541 0.787974 F\n0.492509 0.201541 0.712026 F\n0.507491 0.701541 0.287974 F\n0.546411 0.352695 0.462672 F\n0.453589 0.852695 0.537328 F\n0.953589 0.352695 0.962672 F\n0.046411 0.852695 0.037328 F\n0.190152 0.749087 0.179687 F\n0.809848 0.249087 0.820313 F\n0.309848 0.749087 0.679687 F\n0.690152 0.249087 0.320313 F\n0.294715 0.404682 0.057386 F\n0.705285 0.904682 0.942614 F\n0.205285 0.404682 0.557386 F\n0.794715 0.904682 0.442614 F\n0.476904 0.015249 0.290778 F\n0.523096 0.515249 0.709222 F\n0.023096 0.015249 0.790778 F\n0.976904 0.515249 0.209222 F\n",
"nsites": 72,
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"elements": [
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"F"
],
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"density": 4.176754270956141,
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"volume": 1094.200005077196,
"volume_molar": 9.151981180788319,
"formula_full": "Ba8 Na8 Ga8 F48",
"formula_reduced": "BaNaGaF6",
"formula_anonymous": "ABCD6",
"energy": -388.5208511799999,
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"spacegroup": 33
},
{
"id": "mp-757449",
"created_at": "2022-09-04T14:40:35.431446Z",
"structure_string": "Li8 Fe8 Si16 O48\n1.0\n5.309701 0.000000 0.000000\n0.000000 8.838545 0.000000\n0.000000 0.000000 18.244262\nLi Fe Si O\n8 8 16 48\ndirect\n0.614789 0.999756 0.124948 Li\n0.114789 0.500244 0.124948 Li\n0.114789 0.000244 0.375052 Li\n0.614789 0.499756 0.375052 Li\n0.385211 0.500244 0.624948 Li\n0.885211 0.999756 0.624948 Li\n0.385211 0.000244 0.875052 Li\n0.885211 0.499756 0.875052 Li\n0.615670 0.646766 0.125069 Fe\n0.115670 0.853234 0.125069 Fe\n0.115670 0.353234 0.374931 Fe\n0.615670 0.146766 0.374931 Fe\n0.384330 0.853234 0.625069 Fe\n0.884330 0.646766 0.625069 Fe\n0.384330 0.353234 0.874931 Fe\n0.884330 0.146766 0.874931 Fe\n0.716896 0.337458 0.025121 Si\n0.216896 0.162542 0.025121 Si\n0.443187 0.338668 0.225615 Si\n0.943187 0.161332 0.225615 Si\n0.443187 0.838668 0.274385 Si\n0.943187 0.661332 0.274385 Si\n0.716896 0.837458 0.474879 Si\n0.216896 0.662542 0.474879 Si\n0.783104 0.337458 0.525121 Si\n0.283104 0.162542 0.525121 Si\n0.056813 0.338668 0.725615 Si\n0.556813 0.161332 0.725615 Si\n0.056813 0.838668 0.774385 Si\n0.556813 0.661332 0.774385 Si\n0.783104 0.837458 0.974879 Si\n0.283104 0.662542 0.974879 Si\n0.434472 0.283691 0.052105 O\n0.934472 0.216309 0.052105 O\n0.788437 0.833436 0.065866 O\n0.288437 0.666564 0.065866 O\n0.785491 0.497959 0.062978 O\n0.285491 0.002041 0.062978 O\n0.442958 0.832160 0.183683 O\n0.942958 0.667840 0.183683 O\n0.949363 0.993063 0.191296 O\n0.449363 0.506937 0.191296 O\n0.175545 0.266951 0.195535 O\n0.675545 0.233049 0.195535 O\n0.175545 0.766951 0.304465 O\n0.675545 0.733049 0.304465 O\n0.949363 0.493063 0.308704 O\n0.449363 0.006937 0.308704 O\n0.442958 0.332160 0.316317 O\n0.942958 0.167840 0.316317 O\n0.785491 0.997959 0.437022 O\n0.285491 0.502041 0.437022 O\n0.788437 0.333436 0.434134 O\n0.288437 0.166564 0.434134 O\n0.434472 0.783691 0.447895 O\n0.934472 0.716309 0.447895 O\n0.065528 0.283691 0.552105 O\n0.565528 0.216309 0.552105 O\n0.711563 0.833436 0.565866 O\n0.211563 0.666564 0.565866 O\n0.714509 0.497959 0.562978 O\n0.214509 0.002041 0.562978 O\n0.057042 0.832160 0.683683 O\n0.557042 0.667840 0.683683 O\n0.550637 0.993063 0.691296 O\n0.050637 0.506937 0.691296 O\n0.324455 0.266951 0.695535 O\n0.824455 0.233049 0.695535 O\n0.324455 0.766951 0.804465 O\n0.824455 0.733049 0.804465 O\n0.550637 0.493063 0.808704 O\n0.050637 0.006937 0.808704 O\n0.057042 0.332160 0.816317 O\n0.557042 0.167840 0.816317 O\n0.714509 0.997959 0.937022 O\n0.214509 0.502041 0.937022 O\n0.711563 0.333436 0.934134 O\n0.211563 0.166564 0.934134 O\n0.065528 0.783691 0.947895 O\n0.565528 0.716309 0.947895 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.3350800294126732,
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"volume": 856.2037853379018,
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"formula_full": "Li8 Fe8 Si16 O48",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -627.77102968,
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"updated_at": "2021-11-28T01:35:02.976000Z",
"spacegroup": 61
},
{
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