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"results": [
{
"id": "mp-1198904",
"created_at": "2022-09-04T14:46:22.453805Z",
"structure_string": "Ca8 Mg26 Zn58\n1.0\n15.009779 0.000000 0.000000\n-7.504890 12.998850 0.000000\n0.000000 0.000000 8.542531\nCa Mg Zn\n8 26 58\ndirect\n0.456587 0.543413 0.250000 Ca\n0.456587 0.913175 0.250000 Ca\n0.086825 0.543413 0.250000 Ca\n0.543413 0.456587 0.750000 Ca\n0.543413 0.086825 0.750000 Ca\n0.913175 0.456587 0.750000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.120451 0.879549 0.933339 Mg\n0.120451 0.240901 0.933339 Mg\n0.759099 0.879549 0.933339 Mg\n0.879549 0.120451 0.066661 Mg\n0.879549 0.759099 0.066661 Mg\n0.240901 0.120451 0.066661 Mg\n0.879549 0.120451 0.433339 Mg\n0.879549 0.759099 0.433339 Mg\n0.240901 0.120451 0.433339 Mg\n0.120451 0.879549 0.566661 Mg\n0.120451 0.240901 0.566661 Mg\n0.759099 0.879549 0.566661 Mg\n0.231193 0.768807 0.452450 Mg\n0.231193 0.462385 0.452450 Mg\n0.537615 0.768807 0.452450 Mg\n0.768807 0.231193 0.547550 Mg\n0.768807 0.537615 0.547550 Mg\n0.462385 0.231193 0.547550 Mg\n0.768807 0.231193 0.952450 Mg\n0.768807 0.537615 0.952450 Mg\n0.462385 0.231193 0.952450 Mg\n0.231193 0.768807 0.047550 Mg\n0.231193 0.462385 0.047550 Mg\n0.537615 0.768807 0.047550 Mg\n0.333333 0.666667 0.750000 Mg\n0.666667 0.333333 0.250000 Mg\n0.567745 0.432255 0.407805 Zn\n0.567745 0.135491 0.407805 Zn\n0.864509 0.432255 0.407805 Zn\n0.432255 0.567745 0.592195 Zn\n0.432255 0.864509 0.592195 Zn\n0.135491 0.567745 0.592195 Zn\n0.432255 0.567745 0.907805 Zn\n0.432255 0.864509 0.907805 Zn\n0.135491 0.567745 0.907805 Zn\n0.567745 0.432255 0.092195 Zn\n0.567745 0.135491 0.092195 Zn\n0.864509 0.432255 0.092195 Zn\n0.065851 0.756726 0.250000 Zn\n0.243274 0.309124 0.250000 Zn\n0.690876 0.934149 0.250000 Zn\n0.243274 0.934149 0.250000 Zn\n0.690876 0.756726 0.250000 Zn\n0.065851 0.309124 0.250000 Zn\n0.934149 0.243274 0.750000 Zn\n0.756726 0.690876 0.750000 Zn\n0.309124 0.065851 0.750000 Zn\n0.756726 0.065851 0.750000 Zn\n0.309124 0.243274 0.750000 Zn\n0.934149 0.690876 0.750000 Zn\n0.409285 0.290242 0.250000 Zn\n0.709758 0.119043 0.250000 Zn\n0.880957 0.590715 0.250000 Zn\n0.709758 0.590715 0.250000 Zn\n0.880957 0.290242 0.250000 Zn\n0.409285 0.119043 0.250000 Zn\n0.590715 0.709758 0.750000 Zn\n0.290242 0.880957 0.750000 Zn\n0.119043 0.409285 0.750000 Zn\n0.290242 0.409285 0.750000 Zn\n0.119043 0.709758 0.750000 Zn\n0.590715 0.880957 0.750000 Zn\n0.364277 0.364277 0.500000 Zn\n0.635723 0.000000 0.500000 Zn\n0.000000 0.635723 0.500000 Zn\n0.635723 0.635723 0.500000 Zn\n0.000000 0.364277 0.500000 Zn\n0.364277 0.000000 0.500000 Zn\n0.635723 0.635723 0.000000 Zn\n0.364277 0.000000 0.000000 Zn\n0.000000 0.364277 0.000000 Zn\n0.364277 0.364277 0.000000 Zn\n0.000000 0.635723 0.000000 Zn\n0.635723 0.000000 0.000000 Zn\n0.333333 0.666667 0.402432 Zn\n0.666667 0.333333 0.597568 Zn\n0.666667 0.333333 0.902432 Zn\n0.333333 0.666667 0.097568 Zn\n0.069310 0.930690 0.250000 Zn\n0.069310 0.138620 0.250000 Zn\n0.861380 0.930690 0.250000 Zn\n0.930690 0.069310 0.750000 Zn\n0.930690 0.861380 0.750000 Zn\n0.138620 0.069310 0.750000 Zn\n",
"nsites": 92,
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"volume": 1666.7320766106645,
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"formula_full": "Ca8 Mg26 Zn58",
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"energy": -145.11675287,
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"spacegroup": 194
},
{
"id": "mp-1232217",
"created_at": "2022-09-04T14:46:22.477038Z",
"structure_string": "Yb8 Mg4 S16\n1.0\n3.952596 0.000000 0.000000\n0.000000 12.759144 0.000000\n0.000000 0.000000 13.571237\nYb Mg S\n8 4 16\ndirect\n0.250000 0.054640 0.114129 Yb\n0.750000 0.945360 0.885871 Yb\n0.750000 0.554640 0.385871 Yb\n0.250000 0.445360 0.614129 Yb\n0.250000 0.728484 0.123236 Yb\n0.750000 0.271516 0.876764 Yb\n0.750000 0.228484 0.376764 Yb\n0.250000 0.771516 0.623236 Yb\n0.750000 0.436560 0.089339 Mg\n0.250000 0.563440 0.910661 Mg\n0.250000 0.936560 0.410661 Mg\n0.750000 0.063440 0.589339 Mg\n0.750000 0.617922 0.025953 S\n0.250000 0.382078 0.974047 S\n0.250000 0.117922 0.474047 S\n0.750000 0.882078 0.525953 S\n0.250000 0.882252 0.999109 S\n0.750000 0.117748 0.000891 S\n0.750000 0.382252 0.500891 S\n0.250000 0.617748 0.499109 S\n0.250000 0.278562 0.237486 S\n0.750000 0.721438 0.762514 S\n0.750000 0.778562 0.262514 S\n0.250000 0.221438 0.737486 S\n0.750000 0.945602 0.273448 S\n0.250000 0.054398 0.726552 S\n0.250000 0.445602 0.226552 S\n0.750000 0.554398 0.773448 S\n",
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"elements": [
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"S"
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"density": 4.839239951085938,
"density_atomic": 0.040910485248720554,
"volume": 684.421116732554,
"volume_molar": 14.72028680028511,
"formula_full": "Yb8 Mg4 S16",
"formula_reduced": "Yb2MgS4",
"formula_anonymous": "AB2C4",
"energy": -132.27881136,
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"spacegroup": 62
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{
"id": "mp-1186343",
"created_at": "2022-09-04T14:46:22.486184Z",
"structure_string": "Nd1 Gd1 Hg2\n1.0\n0.000000 3.815559 3.815559\n3.815559 0.000000 3.815559\n3.815559 3.815559 0.000000\nNd Gd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"density": 10.502609777257183,
"density_atomic": 0.03600439149295957,
"volume": 111.09755877368944,
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"formula_full": "Nd1 Gd1 Hg2",
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"formula_anonymous": "ABC2",
"energy": -21.42098529,
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"updated_at": "2021-11-28T01:37:34.341000Z",
"spacegroup": 225
},
{
"id": "mp-1188789",
"created_at": "2022-09-04T14:46:22.492371Z",
"structure_string": "Tb4 Ga12 Fe1\n1.0\n-4.307710 4.307710 4.307710\n4.307710 -4.307710 4.307710\n4.307710 4.307710 -4.307710\nTb Ga Fe\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Tb\n0.500000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Tb\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.716810 0.716810 0.000000 Ga\n0.283190 0.000000 0.283190 Ga\n0.000000 0.283190 0.283190 Ga\n0.283190 0.283190 0.000000 Ga\n0.716810 0.000000 0.716810 Ga\n0.000000 0.716810 0.716810 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 17,
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"elements": [
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],
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"density": 7.936632882463986,
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"volume": 319.7417639488161,
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"formula_full": "Tb4 Ga12 Fe1",
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"formula_anonymous": "AB4C12",
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"spacegroup": 229
},
{
"id": "mp-755317",
"created_at": "2022-09-04T14:46:22.498363Z",
"structure_string": "Y6 Te3 O18\n1.0\n4.605084 -7.976239 0.000000\n4.605084 7.976239 0.000000\n0.000000 0.000000 5.217719\nY Te O\n6 3 18\ndirect\n0.000000 0.621803 0.000000 Y\n0.000000 0.284207 0.500000 Y\n0.378197 0.378197 0.000000 Y\n0.284207 0.000000 0.500000 Y\n0.715793 0.715793 0.500000 Y\n0.621803 0.000000 0.000000 Y\n0.333333 0.666667 0.505491 Te\n0.000000 0.000000 0.000000 Te\n0.666667 0.333333 0.494509 Te\n0.079864 0.879868 0.789703 O\n0.222376 0.757633 0.292803 O\n0.133423 0.542854 0.719072 O\n0.409431 0.866577 0.719072 O\n0.242367 0.464742 0.292803 O\n0.120132 0.199996 0.789703 O\n0.199996 0.120132 0.210297 O\n0.535258 0.777624 0.292803 O\n0.457146 0.590569 0.719072 O\n0.800004 0.920136 0.789703 O\n0.464742 0.242367 0.707197 O\n0.590569 0.457146 0.280928 O\n0.542854 0.133423 0.280928 O\n0.777624 0.535258 0.707197 O\n0.920136 0.800004 0.210297 O\n0.757633 0.222376 0.707197 O\n0.866577 0.409431 0.280928 O\n0.879868 0.079864 0.210297 O\n",
"nsites": 27,
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],
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"formula_full": "Y6 Te3 O18",
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{
"id": "mp-1177343",
"created_at": "2022-09-04T14:46:22.499407Z",
"structure_string": "Li4 Nb2 Fe3 Cu3 O16\n1.0\n5.947184 -0.005598 0.014762\n-2.978450 5.167861 0.007170\n0.023821 0.027272 9.735508\nLi Nb Fe Cu O\n4 2 3 3 16\ndirect\n0.327303 0.664402 0.904840 Li\n0.012590 0.006876 0.991532 Li\n0.010129 0.005174 0.489919 Li\n0.655802 0.327583 0.400339 Li\n0.338253 0.668559 0.495791 Nb\n0.666466 0.334750 0.996252 Nb\n0.658414 0.829750 0.214980 Fe\n0.831176 0.658421 0.717999 Fe\n0.830659 0.172048 0.718368 Fe\n0.168942 0.828931 0.215578 Cu\n0.168936 0.340204 0.215481 Cu\n0.343387 0.172238 0.715418 Cu\n0.155567 0.819772 0.586420 O\n0.036457 0.517784 0.341290 O\n0.326220 0.663315 0.111795 O\n0.002594 0.001365 0.303174 O\n0.009473 0.003826 0.802586 O\n0.159514 0.333846 0.587924 O\n0.481140 0.961382 0.343389 O\n0.481092 0.519412 0.343240 O\n0.337013 0.168110 0.092631 O\n0.665294 0.832884 0.593162 O\n0.524319 0.488128 0.847469 O\n0.521194 0.037996 0.845817 O\n0.661315 0.330987 0.610510 O\n0.830840 0.667616 0.090321 O\n0.966101 0.482056 0.842031 O\n0.829813 0.162887 0.089587 O\n",
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"formula_full": "Li4 Nb2 Fe3 Cu3 O16",
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{
"id": "mp-975599",
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"structure_string": "Pr6 Er2\n1.0\n3.696165 -6.401945 0.000000\n3.696165 6.401945 0.000000\n0.000000 0.000000 5.943819\nPr Er\n6 2\ndirect\n0.167710 0.335419 0.250000 Pr\n0.664581 0.832290 0.250000 Pr\n0.167710 0.832290 0.250000 Pr\n0.832290 0.664581 0.750000 Pr\n0.335419 0.167710 0.750000 Pr\n0.832290 0.167710 0.750000 Pr\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
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{
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"structure_string": "Ce2 B4 Ir4\n1.0\n0.000000 4.692221 5.333938\n3.020513 0.000000 5.333938\n3.020513 4.692221 0.000000\nCe B Ir\n2 4 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.069705 0.430295 0.069705 B\n0.819705 0.180295 0.819705 B\n0.430295 0.069705 0.430295 B\n0.180295 0.819705 0.180295 B\n0.379668 0.379668 0.120332 Ir\n0.129668 0.129668 0.870332 Ir\n0.870332 0.870332 0.129668 Ir\n0.120332 0.120332 0.379668 Ir\n",
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{
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{
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"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
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"elements": [
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],
"chemical_system": "C-Cl-H-N-O-Si",
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"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
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"spacegroup": 2
},
{
"id": "mp-30096",
"created_at": "2022-09-04T14:46:22.487972Z",
"structure_string": "Be4 Te14 Cl12\n1.0\n5.531187 0.000000 0.000000\n0.000000 10.331916 0.000000\n0.000000 0.000000 16.820929\nBe Te Cl\n4 14 12\ndirect\n0.000000 0.500000 0.419309 Be\n0.500000 0.000000 0.080691 Be\n0.000000 0.500000 0.580691 Be\n0.500000 0.000000 0.919309 Be\n0.500000 0.500000 0.760773 Te\n0.000000 0.000000 0.739227 Te\n0.500000 0.500000 0.239227 Te\n0.000000 0.000000 0.260773 Te\n0.328334 0.896142 0.628575 Te\n0.828334 0.603858 0.871425 Te\n0.171666 0.396142 0.871425 Te\n0.671666 0.103858 0.628575 Te\n0.671666 0.103858 0.371425 Te\n0.171666 0.396142 0.128575 Te\n0.828334 0.603858 0.128575 Te\n0.328334 0.896142 0.371425 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.347447 0.861299 0.146732 Cl\n0.847447 0.638701 0.353268 Cl\n0.152553 0.361299 0.353268 Cl\n0.652553 0.138701 0.146732 Cl\n0.652553 0.138701 0.853268 Cl\n0.152553 0.361299 0.646732 Cl\n0.847447 0.638701 0.646732 Cl\n0.347447 0.861299 0.853268 Cl\n0.267115 0.085280 0.000000 Cl\n0.767115 0.414720 0.500000 Cl\n0.732885 0.914720 0.000000 Cl\n0.232885 0.585280 0.500000 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Cl"
],
"chemical_system": "Be-Cl-Te",
"density": 3.8830586339473516,
"density_atomic": 0.031208440614992325,
"volume": 961.2784044579338,
"volume_molar": 19.296512870646296,
"formula_full": "Be4 Te14 Cl12",
"formula_reduced": "Be2Te7Cl6",
"formula_anonymous": "A2B6C7",
"energy": -108.78264955,
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"updated_at": "2021-11-28T01:37:33.842000Z",
"spacegroup": 58
},
{
"id": "mp-1210366",
"created_at": "2022-09-04T14:46:22.566702Z",
"structure_string": "Y12 Ga60 Ru16\n1.0\n8.820234 0.000000 0.000000\n0.000000 9.740497 0.000000\n0.000000 0.000000 17.978929\nY Ga Ru\n12 60 16\ndirect\n0.374370 0.250000 0.168507 Y\n0.625630 0.750000 0.831493 Y\n0.125630 0.750000 0.668507 Y\n0.874370 0.250000 0.331493 Y\n0.374537 0.250000 0.748033 Y\n0.625463 0.750000 0.251967 Y\n0.125463 0.750000 0.248033 Y\n0.874537 0.250000 0.751967 Y\n0.125565 0.250000 0.523064 Y\n0.874435 0.750000 0.476936 Y\n0.374435 0.750000 0.023064 Y\n0.625565 0.250000 0.976936 Y\n0.127467 0.061773 0.252796 Ga\n0.872533 0.938227 0.747204 Ga\n0.372533 0.938227 0.752796 Ga\n0.872533 0.561773 0.747204 Ga\n0.627467 0.061773 0.247204 Ga\n0.127467 0.438227 0.252796 Ga\n0.627467 0.438227 0.247204 Ga\n0.372533 0.561773 0.752796 Ga\n0.007252 0.250000 0.168962 Ga\n0.992748 0.750000 0.831038 Ga\n0.492748 0.750000 0.668962 Ga\n0.507252 0.250000 0.331038 Ga\n0.133280 0.250000 0.042437 Ga\n0.866719 0.750000 0.957563 Ga\n0.366719 0.750000 0.542437 Ga\n0.633281 0.250000 0.457563 Ga\n0.374066 0.576849 0.332805 Ga\n0.625934 0.423151 0.667195 Ga\n0.125934 0.423151 0.832805 Ga\n0.625934 0.076849 0.667195 Ga\n0.874066 0.576849 0.167195 Ga\n0.374066 0.923151 0.332805 Ga\n0.874066 0.923151 0.167195 Ga\n0.125934 0.076849 0.832805 Ga\n0.220070 0.250000 0.359088 Ga\n0.779930 0.750000 0.640912 Ga\n0.279930 0.750000 0.859088 Ga\n0.720070 0.250000 0.140912 Ga\n0.123755 0.085530 0.671233 Ga\n0.876245 0.914470 0.328767 Ga\n0.376245 0.914470 0.171233 Ga\n0.876245 0.585530 0.328767 Ga\n0.623755 0.085530 0.828767 Ga\n0.123755 0.414470 0.671233 Ga\n0.623755 0.414470 0.828767 Ga\n0.376245 0.585530 0.171233 Ga\n0.378987 0.060385 0.465999 Ga\n0.621013 0.939615 0.534001 Ga\n0.121013 0.939615 0.965999 Ga\n0.621013 0.560385 0.534001 Ga\n0.878987 0.060385 0.034001 Ga\n0.378987 0.439615 0.465999 Ga\n0.878987 0.439615 0.034001 Ga\n0.121013 0.560385 0.965999 Ga\n0.451346 0.250000 0.577699 Ga\n0.548654 0.750000 0.422301 Ga\n0.048654 0.750000 0.077699 Ga\n0.951346 0.250000 0.922301 Ga\n0.303765 0.250000 0.917918 Ga\n0.696235 0.750000 0.082082 Ga\n0.196235 0.750000 0.417918 Ga\n0.803765 0.250000 0.582082 Ga\n0.372285 0.068672 0.032137 Ga\n0.627714 0.931328 0.967863 Ga\n0.127715 0.931328 0.532137 Ga\n0.627714 0.568672 0.967863 Ga\n0.872286 0.068672 0.467863 Ga\n0.372285 0.431328 0.032137 Ga\n0.872286 0.431328 0.467863 Ga\n0.127715 0.568672 0.532137 Ga\n0.117257 0.002090 0.390272 Ru\n0.882743 0.997910 0.609728 Ru\n0.382743 0.997910 0.890272 Ru\n0.882743 0.502090 0.609728 Ru\n0.617257 0.002090 0.109728 Ru\n0.117257 0.497910 0.390272 Ru\n0.617257 0.497910 0.109728 Ru\n0.382743 0.502090 0.890272 Ru\n0.129999 0.003084 0.113896 Ru\n0.870001 0.996916 0.886104 Ru\n0.370001 0.996916 0.613896 Ru\n0.870001 0.503084 0.886104 Ru\n0.629999 0.003084 0.386104 Ru\n0.129999 0.496916 0.113896 Ru\n0.629999 0.496916 0.386104 Ru\n0.370001 0.503084 0.613896 Ru\n",
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],
"chemical_system": "Ga-Ru-Y",
"density": 7.382688010258626,
"density_atomic": 0.056971496938186504,
"volume": 1544.6320481183618,
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"formula_full": "Y12 Ga60 Ru16",
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"energy": -453.322464,
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}
]
}