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{
"id": "mp-1103857",
"created_at": "2022-09-04T14:48:22.862733Z",
"structure_string": "U2 Mn8 P4\n1.0\n7.024329 0.000000 0.000000\n0.000000 7.024329 0.000000\n0.000000 0.000000 3.618675\nU Mn P\n2 8 4\ndirect\n0.500000 0.500000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.582803 0.154647 0.500000 Mn\n0.417197 0.845353 0.500000 Mn\n0.082803 0.345353 0.000000 Mn\n0.917197 0.654647 0.000000 Mn\n0.154647 0.582803 0.500000 Mn\n0.845353 0.417197 0.500000 Mn\n0.345353 0.082803 0.000000 Mn\n0.654647 0.917197 0.000000 Mn\n0.717924 0.717924 0.500000 P\n0.282076 0.282076 0.500000 P\n0.217924 0.782076 0.000000 P\n0.782076 0.217924 0.000000 P\n",
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"formula_full": "U2 Mn8 P4",
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"spacegroup": 136
},
{
"id": "mp-1077802",
"created_at": "2022-09-04T14:48:27.780975Z",
"structure_string": "U2 Ga2 Cu2\n1.0\n2.320140 -4.018600 0.000000\n2.320140 4.018600 0.000000\n0.000000 0.000000 5.660570\nU Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
"nsites": 6,
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],
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"density": 11.682141580081847,
"density_atomic": 0.05684236224045564,
"volume": 105.55507835192854,
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"formula_full": "U2 Ga2 Cu2",
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"formula_anonymous": "ABC",
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"spacegroup": 194
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{
"id": "mp-1202403",
"created_at": "2022-09-04T14:48:27.112910Z",
"structure_string": "Na2 U2 Zn1 H8 C12 O28\n1.0\n6.510718 0.052550 0.588231\n2.845527 7.196254 1.974989\n0.072567 -0.058556 13.057034\nNa U Zn H C O\n2 2 1 8 12 28\ndirect\n0.750134 0.835352 0.792177 Na\n0.249866 0.164648 0.207823 Na\n0.761965 0.336602 0.804070 U\n0.238035 0.663398 0.195930 U\n0.500000 0.000000 0.500000 Zn\n0.917437 0.858460 0.574077 H\n0.082563 0.141540 0.425923 H\n0.805306 0.061109 0.598831 H\n0.194694 0.938891 0.401169 H\n0.751560 0.980914 0.317706 H\n0.248440 0.019086 0.682294 H\n0.649224 0.192488 0.328158 H\n0.350776 0.807512 0.671842 H\n0.309111 0.249390 0.774514 C\n0.690889 0.750610 0.225486 C\n0.215662 0.453085 0.781295 C\n0.784338 0.546915 0.218705 C\n0.802053 0.388234 0.546178 C\n0.197947 0.611766 0.453822 C\n0.697435 0.589929 0.562713 C\n0.302565 0.410071 0.437287 C\n0.524097 0.588915 0.978936 C\n0.475903 0.411085 0.021064 C\n0.973916 0.932697 0.975329 C\n0.026084 0.067303 0.024671 C\n0.169162 0.177372 0.767010 O\n0.830838 0.822628 0.232990 O\n0.007790 0.527778 0.790565 O\n0.992210 0.472222 0.209435 O\n0.354973 0.529952 0.776431 O\n0.645027 0.470048 0.223569 O\n0.517610 0.167692 0.775573 O\n0.482390 0.832308 0.224427 O\n0.818741 0.264169 0.634229 O\n0.181259 0.735831 0.365771 O\n0.679883 0.600981 0.659550 O\n0.320117 0.399019 0.340450 O\n0.636121 0.724523 0.484128 O\n0.363879 0.275477 0.515872 O\n0.859384 0.356034 0.457798 O\n0.140616 0.643966 0.542202 O\n0.629903 0.598411 0.892145 O\n0.370097 0.401589 0.107855 O\n0.456929 0.711156 0.032817 O\n0.543071 0.288844 0.967183 O\n0.889139 0.999524 0.883099 O\n0.110861 0.000476 0.116901 O\n0.017293 0.768752 0.029010 O\n0.982707 0.231248 0.970990 O\n0.780500 0.945379 0.600765 O\n0.219500 0.054621 0.399235 O\n0.701846 0.062778 0.368591 O\n0.298154 0.937222 0.631409 O\n",
"nsites": 53,
"nelements": 6,
"elements": [
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"U",
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-O-U-Zn",
"density": 3.2320834477306644,
"density_atomic": 0.08686229382894144,
"volume": 610.1611834517437,
"volume_molar": 6.932974590631289,
"formula_full": "Na2 U2 Zn1 H8 C12 O28",
"formula_reduced": "Na2U2ZnH8(C3O7)4",
"formula_anonymous": "AB2C2D8E12F28",
"energy": -396.83423048,
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"band_gap": 0.2233,
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"updated_at": "2021-11-28T01:39:13.475000Z",
"spacegroup": 2
},
{
"id": "mp-22294",
"created_at": "2022-09-04T14:48:27.137728Z",
"structure_string": "Ba1 Eu2 Ni1 O5\n1.0\n-1.920686 2.952850 5.811952\n1.920686 -2.952850 5.811952\n1.920686 2.952850 -5.811952\nBa Eu Ni O\n1 2 1 5\ndirect\n0.500000 0.000000 0.500000 Ba\n0.795177 0.795177 0.000000 Eu\n0.204823 0.204823 0.000000 Eu\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 O\n0.099491 0.359165 0.740325 O\n0.900509 0.640835 0.259675 O\n0.381160 0.640835 0.740325 O\n0.618840 0.359165 0.259675 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Eu",
"Ni",
"O"
],
"chemical_system": "Ba-Eu-Ni-O",
"density": 7.303927244274956,
"density_atomic": 0.06825944335953137,
"volume": 131.849888558215,
"volume_molar": 8.822428756532048,
"formula_full": "Ba1 Eu2 Ni1 O5",
"formula_reduced": "BaEu2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -76.90213929,
"energy_per_atom": -8.544682143333333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:23.632000Z",
"spacegroup": 71
},
{
"id": "mp-643683",
"created_at": "2022-09-04T14:48:28.040895Z",
"structure_string": "Ba10 Ga12 H4\n1.0\n3.903739 -6.761475 0.000000\n3.903739 6.761475 0.000000\n0.000000 0.000000 14.468098\nBa Ga H\n10 12 4\ndirect\n0.690837 0.022841 0.763084 Ba\n0.977159 0.667996 0.763084 Ba\n0.332004 0.309163 0.763084 Ba\n0.977159 0.309163 0.263084 Ba\n0.332004 0.022841 0.263084 Ba\n0.690837 0.667996 0.263084 Ba\n0.666667 0.333333 0.530886 Ba\n0.666667 0.333333 0.030886 Ba\n0.000000 0.000000 0.498386 Ba\n0.000000 0.000000 0.998386 Ba\n0.141451 0.458883 0.589409 Ga\n0.541117 0.682568 0.589409 Ga\n0.317432 0.858549 0.589409 Ga\n0.541117 0.858549 0.089409 Ga\n0.317432 0.458883 0.089409 Ga\n0.141451 0.682568 0.089409 Ga\n0.125605 0.473826 0.934005 Ga\n0.526174 0.651779 0.934005 Ga\n0.348221 0.874395 0.934005 Ga\n0.526174 0.874395 0.434005 Ga\n0.348221 0.473826 0.434005 Ga\n0.125605 0.651779 0.434005 Ga\n0.000000 0.000000 0.816367 H\n0.000000 0.000000 0.316367 H\n0.666667 0.333333 0.718704 H\n0.666667 0.333333 0.218704 H\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"H"
],
"chemical_system": "Ba-Ga-H",
"density": 4.813474704445513,
"density_atomic": 0.03404157853180425,
"volume": 763.7718672683998,
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"formula_full": "Ba10 Ga12 H4",
"formula_reduced": "Ba5(Ga3H)2",
"formula_anonymous": "A2B5C6",
"energy": -82.28742704999999,
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"updated_at": "2021-11-28T01:39:17.332000Z",
"spacegroup": 158
},
{
"id": "mp-569431",
"created_at": "2022-09-04T14:48:17.866001Z",
"structure_string": "Tb3 P4 Pd7\n1.0\n2.010880 7.714627 0.000000\n-2.010880 7.714627 0.000000\n0.000000 5.481721 7.666233\nTb P Pd\n3 4 7\ndirect\n0.680602 0.680602 0.322333 Tb\n0.319398 0.319398 0.677667 Tb\n0.000000 0.000000 0.000000 Tb\n0.340586 0.340586 0.254182 P\n0.659414 0.659414 0.745818 P\n0.894034 0.894034 0.819960 P\n0.105966 0.105966 0.180040 P\n0.305280 0.305280 0.029546 Pd\n0.694720 0.694720 0.970454 Pd\n0.509795 0.509795 0.716791 Pd\n0.832371 0.832371 0.420696 Pd\n0.490205 0.490205 0.283209 Pd\n0.167629 0.167629 0.579304 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 14,
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"elements": [
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"P",
"Pd"
],
"chemical_system": "P-Pd-Tb",
"density": 9.394108241013521,
"density_atomic": 0.05885927898779385,
"volume": 237.85544506760436,
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"formula_full": "Tb3 P4 Pd7",
"formula_reduced": "Tb3P4Pd7",
"formula_anonymous": "A3B4C7",
"energy": -85.81215071,
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"updated_at": "2021-11-28T01:38:57.148000Z",
"spacegroup": 12
},
{
"id": "mp-866492",
"created_at": "2022-09-04T14:48:17.873565Z",
"structure_string": "Cs18 Al2 O8\n1.0\n-7.609766 7.609766 6.335785\n7.609766 -7.609766 6.335785\n7.609766 7.609766 -6.335785\nCs Al O\n18 2 8\ndirect\n0.583201 0.083201 0.666402 Cs\n0.416799 0.916799 0.333598 Cs\n0.083201 0.416799 0.500000 Cs\n0.916799 0.583201 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.000000 Cs\n0.518939 0.250000 0.268939 Cs\n0.981061 0.250000 0.731061 Cs\n0.250000 0.981061 0.731061 Cs\n0.250000 0.518939 0.268939 Cs\n0.481061 0.750000 0.731061 Cs\n0.018939 0.750000 0.268939 Cs\n0.750000 0.018939 0.268939 Cs\n0.750000 0.481061 0.731061 Cs\n0.167458 0.667458 0.834915 Cs\n0.832542 0.332542 0.165085 Cs\n0.667458 0.832542 0.500000 Cs\n0.332542 0.167458 0.500000 Cs\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.233524 0.733524 0.636832 O\n0.096691 0.596691 0.363168 O\n0.403309 0.766476 0.500000 O\n0.266476 0.903309 0.500000 O\n0.766476 0.266476 0.363168 O\n0.903309 0.403309 0.636832 O\n0.733524 0.096691 0.500000 O\n0.596691 0.233524 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Cs-O",
"density": 2.9127141990999124,
"density_atomic": 0.019078973454717815,
"volume": 1467.5842002954414,
"volume_molar": 31.564280826182788,
"formula_full": "Cs18 Al2 O8",
"formula_reduced": "Cs9AlO4",
"formula_anonymous": "AB4C9",
"energy": -101.3574578,
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"updated_at": "2021-11-28T01:38:50.613000Z",
"spacegroup": 140
},
{
"id": "mp-570828",
"created_at": "2022-09-04T14:48:27.206452Z",
"structure_string": "Al8 Hg16 Sb8 Cl32\n1.0\n8.980275 0.000000 0.000000\n0.000000 12.470183 0.000000\n0.000000 0.000000 18.045404\nAl Hg Sb Cl\n8 16 8 32\ndirect\n0.167254 0.989199 0.122053 Al\n0.838378 0.709130 0.633980 Al\n0.332746 0.989199 0.622053 Al\n0.667254 0.489199 0.377947 Al\n0.338378 0.209130 0.866020 Al\n0.661622 0.709130 0.133980 Al\n0.161622 0.209130 0.366020 Al\n0.832746 0.489199 0.877947 Al\n0.420306 0.333883 0.124197 Hg\n0.755035 0.100286 0.493138 Hg\n0.920788 0.361893 0.121151 Hg\n0.255035 0.600286 0.006862 Hg\n0.579694 0.833883 0.875803 Hg\n0.079694 0.333883 0.624197 Hg\n0.796346 0.096335 0.743939 Hg\n0.244965 0.600286 0.506862 Hg\n0.579212 0.361893 0.621151 Hg\n0.296346 0.596335 0.756061 Hg\n0.703654 0.096335 0.243939 Hg\n0.920306 0.833883 0.375803 Hg\n0.203654 0.596335 0.256061 Hg\n0.744965 0.100286 0.993138 Hg\n0.420788 0.861893 0.378849 Hg\n0.079212 0.861893 0.878849 Hg\n0.815909 0.221202 0.618297 Sb\n0.684091 0.221202 0.118297 Sb\n0.184091 0.721202 0.381703 Sb\n0.314554 0.475244 0.628660 Sb\n0.685446 0.975244 0.371340 Sb\n0.315909 0.721202 0.881703 Sb\n0.185446 0.475244 0.128660 Sb\n0.814554 0.975244 0.871340 Sb\n0.310460 0.337357 0.945561 Cl\n0.125970 0.847284 0.055862 Cl\n0.141178 0.192474 0.799671 Cl\n0.573332 0.627368 0.434687 Cl\n0.073332 0.127368 0.065313 Cl\n0.474033 0.748504 0.204632 Cl\n0.942710 0.468640 0.772812 Cl\n0.598937 0.516629 0.864936 Cl\n0.885867 0.562522 0.574027 Cl\n0.189540 0.337357 0.445561 Cl\n0.442710 0.968640 0.727188 Cl\n0.426668 0.127368 0.565313 Cl\n0.625970 0.347284 0.444138 Cl\n0.098937 0.016629 0.635064 Cl\n0.641178 0.692474 0.700329 Cl\n0.858822 0.692474 0.200329 Cl\n0.874030 0.347284 0.944138 Cl\n0.614133 0.562522 0.074027 Cl\n0.401063 0.016629 0.135064 Cl\n0.374030 0.847284 0.555862 Cl\n0.901063 0.516629 0.364936 Cl\n0.557290 0.468640 0.272812 Cl\n0.057290 0.968640 0.227188 Cl\n0.358822 0.192474 0.299671 Cl\n0.525967 0.248504 0.795368 Cl\n0.926668 0.627368 0.934687 Cl\n0.810460 0.837357 0.554439 Cl\n0.114133 0.062522 0.425973 Cl\n0.385867 0.062522 0.925973 Cl\n0.689540 0.837357 0.054439 Cl\n0.974033 0.248504 0.295368 Cl\n0.025967 0.748504 0.704632 Cl\n",
"nsites": 64,
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"elements": [
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"Hg",
"Sb",
"Cl"
],
"chemical_system": "Al-Cl-Hg-Sb",
"density": 4.547250139468499,
"density_atomic": 0.03167020697096189,
"volume": 2020.8267050064117,
"volume_molar": 19.015160732993138,
"formula_full": "Al8 Hg16 Sb8 Cl32",
"formula_reduced": "AlHg2SbCl4",
"formula_anonymous": "ABC2D4",
"energy": -209.46433828,
"energy_per_atom": -3.272880285625,
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"energy_uncorrected": -188.28033828,
"band_gap": 1.2341,
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"updated_at": "2021-11-28T01:39:25.398000Z",
"spacegroup": 33
},
{
"id": "mp-1192842",
"created_at": "2022-09-04T14:48:17.876824Z",
"structure_string": "Lu5 Mg24\n1.0\n-5.590535 5.590535 5.590535\n5.590535 -5.590535 5.590535\n5.590535 5.590535 -5.590535\nLu Mg\n5 24\ndirect\n0.000000 0.000000 0.000000 Lu\n0.634024 0.000000 0.000000 Lu\n0.000000 0.634024 0.000000 Lu\n0.000000 0.000000 0.634024 Lu\n0.365976 0.365976 0.365976 Lu\n0.394592 0.680560 0.000000 Mg\n0.714032 0.319440 0.319440 Mg\n0.394592 0.000000 0.680560 Mg\n0.680560 0.394592 0.000000 Mg\n0.000000 0.394592 0.680560 Mg\n0.319440 0.714032 0.319440 Mg\n0.319440 0.319440 0.714032 Mg\n0.000000 0.680560 0.394592 Mg\n0.680560 0.000000 0.394592 Mg\n0.605408 0.605408 0.285968 Mg\n0.285968 0.605408 0.605408 Mg\n0.605408 0.285968 0.605408 Mg\n0.369914 0.190674 0.000000 Mg\n0.179240 0.809326 0.809326 Mg\n0.369914 0.000000 0.190674 Mg\n0.190674 0.369914 0.000000 Mg\n0.000000 0.369914 0.190674 Mg\n0.809326 0.179240 0.809326 Mg\n0.809326 0.809326 0.179240 Mg\n0.000000 0.190674 0.369914 Mg\n0.190674 0.000000 0.369914 Mg\n0.630086 0.630086 0.820760 Mg\n0.820760 0.630086 0.630086 Mg\n0.630086 0.820760 0.630086 Mg\n",
"nsites": 29,
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"elements": [
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],
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