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{
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{
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{
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"created_at": "2022-09-04T14:39:59.511009Z",
"structure_string": "Np12 Se4 O52\n1.0\n-6.406413 0.000000 1.819882\n0.420458 0.000000 -11.711474\n0.000000 -15.966615 0.000000\nNp Se O\n12 4 52\ndirect\n0.010751 0.251068 0.319305 Np\n0.989249 0.248932 0.819305 Np\n0.989249 0.748932 0.680695 Np\n0.010751 0.751068 0.180695 Np\n0.830945 0.222448 0.564287 Np\n0.169055 0.277552 0.064287 Np\n0.169055 0.777552 0.435713 Np\n0.830945 0.722448 0.935713 Np\n0.721955 0.448029 0.131486 Np\n0.278045 0.051971 0.631486 Np\n0.278045 0.551971 0.868514 Np\n0.721955 0.948029 0.368514 Np\n0.717892 0.452285 0.789695 Se\n0.282108 0.047715 0.289695 Se\n0.282108 0.547715 0.210305 Se\n0.717892 0.952285 0.710305 Se\n0.950133 0.386203 0.564690 O\n0.049867 0.113797 0.064690 O\n0.049867 0.613797 0.435310 O\n0.950133 0.886203 0.935310 O\n0.926479 0.438008 0.855087 O\n0.073521 0.061992 0.355087 O\n0.073521 0.561992 0.144913 O\n0.926479 0.938008 0.644913 O\n0.927921 0.327022 0.066180 O\n0.072079 0.172978 0.566180 O\n0.072079 0.672978 0.933820 O\n0.927921 0.827022 0.433820 O\n0.884093 0.266548 0.711101 O\n0.115907 0.233452 0.211101 O\n0.115907 0.733452 0.288899 O\n0.884093 0.766548 0.788899 O\n0.879279 0.774024 0.080402 O\n0.120721 0.725976 0.580402 O\n0.120721 0.225976 0.919598 O\n0.879279 0.274024 0.419598 O\n0.855015 0.038575 0.786357 O\n0.144985 0.461425 0.286357 O\n0.144985 0.961425 0.213643 O\n0.855015 0.538575 0.713643 O\n0.726496 0.357541 0.222412 O\n0.273504 0.142459 0.722412 O\n0.273504 0.642459 0.777588 O\n0.726496 0.857541 0.277588 O\n0.725097 0.197193 0.867530 O\n0.274903 0.302807 0.367530 O\n0.274903 0.802807 0.132470 O\n0.725097 0.697193 0.632470 O\n0.640374 0.053815 0.642970 O\n0.359626 0.446185 0.142970 O\n0.359626 0.946185 0.357030 O\n0.640374 0.553815 0.857030 O\n0.551387 0.223931 0.564021 O\n0.448613 0.276070 0.064021 O\n0.448613 0.776069 0.435979 O\n0.551387 0.723931 0.935979 O\n0.274906 0.465993 0.963861 O\n0.725094 0.034007 0.463861 O\n0.725094 0.534007 0.036139 O\n0.274906 0.965993 0.536139 O\n0.259571 0.389643 0.797243 O\n0.740429 0.110357 0.297243 O\n0.740429 0.610357 0.202757 O\n0.259571 0.889643 0.702757 O\n0.413297 0.453791 0.601045 O\n0.586703 0.046209 0.101045 O\n0.586703 0.546209 0.398955 O\n0.413297 0.953791 0.898955 O\n",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:39:49.169851Z",
"structure_string": "Ti4 Cd4 O12\n1.0\n5.359765 0.000000 0.000000\n0.000000 5.494318 0.000000\n0.000000 0.000000 7.812245\nTi Cd O\n4 4 12\ndirect\n0.498655 0.010056 0.510290 Ti\n0.501345 0.989944 0.010290 Ti\n0.001345 0.510056 0.510290 Ti\n0.998655 0.489944 0.010290 Ti\n0.510816 0.462791 0.758094 Cd\n0.489184 0.537209 0.258094 Cd\n0.989184 0.962791 0.758094 Cd\n0.010816 0.037209 0.258094 Cd\n0.793060 0.221421 0.944114 O\n0.206940 0.778579 0.444114 O\n0.706940 0.721421 0.944114 O\n0.293060 0.278579 0.444114 O\n0.801900 0.189367 0.541107 O\n0.198100 0.810633 0.041107 O\n0.698100 0.689367 0.541107 O\n0.301900 0.310633 0.041107 O\n0.906727 0.470280 0.241495 O\n0.093273 0.529720 0.741495 O\n0.593273 0.970280 0.241495 O\n0.406727 0.029720 0.741495 O\n",
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{
"id": "mp-552292",
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"structure_string": "Sm1 Bi2 I1 O4\n1.0\n3.989438 0.000000 0.000000\n0.000000 3.989438 0.000000\n0.000000 0.000000 9.731067\nSm Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.740751 Bi\n0.500000 0.500000 0.259249 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.852837 O\n0.500000 0.000000 0.852837 O\n0.000000 0.500000 0.147163 O\n0.500000 0.000000 0.147163 O\n",
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{
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"structure_string": "Ni12 Mo4 P6\n1.0\n3.527514 0.000000 0.000000\n0.000000 5.674832 0.000000\n0.000000 0.000000 12.848860\nNi Mo P\n12 4 6\ndirect\n0.500000 0.451868 0.098593 Ni\n0.500000 0.062848 0.000000 Ni\n0.500000 0.362266 0.710012 Ni\n0.000000 0.937152 0.500000 Ni\n0.000000 0.637734 0.789988 Ni\n0.000000 0.637734 0.210012 Ni\n0.500000 0.268626 0.500000 Ni\n0.000000 0.731374 0.000000 Ni\n0.500000 0.451868 0.901407 Ni\n0.500000 0.362266 0.289988 Ni\n0.000000 0.548132 0.598593 Ni\n0.000000 0.548132 0.401407 Ni\n0.500000 0.883828 0.667641 Mo\n0.000000 0.116172 0.832359 Mo\n0.000000 0.116172 0.167641 Mo\n0.500000 0.883828 0.332359 Mo\n0.000000 0.175497 0.362014 P\n0.500000 0.824503 0.862014 P\n0.000000 0.327929 0.000000 P\n0.500000 0.672071 0.500000 P\n0.500000 0.824503 0.137986 P\n0.000000 0.175497 0.637986 P\n",
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{
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"structure_string": "Ga2 H6 N2 F6\n1.0\n2.760072 -4.824390 0.000000\n2.760072 4.824390 0.000000\n0.000000 0.000000 5.584371\nGa H N F\n2 6 2 6\ndirect\n0.858760 0.641240 0.250122 Ga\n0.358760 0.141240 0.749878 Ga\n0.622668 0.877332 0.034639 H\n0.122668 0.377332 0.965361 H\n0.763915 0.039949 0.288402 H\n0.960051 0.236085 0.711598 H\n0.263915 0.539949 0.711598 H\n0.460051 0.736085 0.288402 H\n0.654369 0.845631 0.212051 N\n0.154369 0.345631 0.787949 N\n0.101617 0.898383 0.500000 F\n0.601617 0.398383 0.500000 F\n0.124640 0.875360 0.000000 F\n0.624640 0.375360 0.000000 F\n0.052381 0.447619 0.274122 F\n0.552381 0.947619 0.725878 F\n",
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{
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"structure_string": "Tl2 Hg12 S8 Br10\n1.0\n-7.275472 7.275472 4.538438\n7.275472 -7.275472 4.538438\n7.275472 7.275472 -4.538438\nTl Hg S Br\n2 12 8 10\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.300148 0.438879 0.214291 Hg\n0.224588 0.085857 0.785709 Hg\n0.085857 0.300148 0.861269 Hg\n0.438879 0.224588 0.138731 Hg\n0.699852 0.561121 0.785709 Hg\n0.775412 0.914143 0.214291 Hg\n0.914143 0.699852 0.138731 Hg\n0.561121 0.775412 0.861269 Hg\n0.230557 0.141236 0.371793 Hg\n0.769443 0.858764 0.628207 Hg\n0.858764 0.230557 0.089321 Hg\n0.141236 0.769443 0.910679 Hg\n0.464136 0.394218 0.328106 S\n0.066113 0.136031 0.671894 S\n0.136031 0.464136 0.069918 S\n0.394218 0.066113 0.930082 S\n0.535864 0.605782 0.671894 S\n0.933887 0.863969 0.328106 S\n0.863969 0.535864 0.930082 S\n0.605782 0.933887 0.069918 S\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.428306 0.172640 0.600945 Br\n0.571694 0.827360 0.399055 Br\n0.827360 0.428306 0.255666 Br\n0.172640 0.571694 0.744334 Br\n0.069286 0.313490 0.382776 Br\n0.930714 0.686510 0.617224 Br\n0.686510 0.069286 0.755796 Br\n0.313490 0.930714 0.244204 Br\n",
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{
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{
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"structure_string": "Rb2 Au3\n1.0\n-2.522883 2.796865 5.403899\n2.522883 -2.796865 5.403899\n2.522883 2.796865 -5.403899\nRb Au\n2 3\ndirect\n0.696167 0.196167 0.500000 Rb\n0.303833 0.803833 0.500000 Rb\n0.253632 0.500000 0.753632 Au\n0.000000 0.000000 0.000000 Au\n0.746368 0.500000 0.246368 Au\n",
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"elements": [
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],
"chemical_system": "Au-Rb",
"density": 8.294197342039114,
"density_atomic": 0.03278190406987704,
"volume": 152.52317221544337,
"volume_molar": 18.37032024486242,
"formula_full": "Rb2 Au3",
"formula_reduced": "Rb2Au3",
"formula_anonymous": "A2B3",
"energy": -13.27590989,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.27590989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007021,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.767000Z",
"spacegroup": 71
},
{
"id": "mp-22975",
"created_at": "2022-09-04T14:39:48.590553Z",
"structure_string": "Rb2 Te1 Cl6\n1.0\n0.000000 5.258908 5.258908\n5.258908 0.000000 5.258908\n5.258908 5.258908 0.000000\nRb Te Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Te\n0.756070 0.243930 0.756070 Cl\n0.243930 0.243930 0.756070 Cl\n0.756070 0.756070 0.243930 Cl\n0.243930 0.756070 0.243930 Cl\n0.243930 0.756070 0.756070 Cl\n0.756070 0.243930 0.243930 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-Rb-Te",
"density": 2.9185609078072337,
"density_atomic": 0.030940390734794217,
"volume": 290.8819115163595,
"volume_molar": 19.46368684099313,
"formula_full": "Rb2 Te1 Cl6",
"formula_reduced": "Rb2TeCl6",
"formula_anonymous": "AB2C6",
"energy": -31.3298017,
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"updated_at": "2021-11-28T01:34:29.570000Z",
"spacegroup": 225
},
{
"id": "mp-707373",
"created_at": "2022-09-04T14:39:48.861691Z",
"structure_string": "Mg2 H24 Cl4 O20\n1.0\n7.468370 0.000000 0.000000\n0.000000 7.468370 0.000000\n0.000000 0.000000 10.169115\nMg H Cl O\n2 24 4 20\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.608213 0.260526 H\n0.500000 0.391787 0.260526 H\n0.108213 0.000000 0.760526 H\n0.891787 0.000000 0.760526 H\n0.000000 0.891787 0.239474 H\n0.000000 0.108213 0.239474 H\n0.391787 0.500000 0.739474 H\n0.608213 0.500000 0.739474 H\n0.193561 0.305047 0.055231 H\n0.806439 0.305047 0.055231 H\n0.193561 0.694953 0.055231 H\n0.806439 0.694953 0.055231 H\n0.805047 0.693561 0.555231 H\n0.194953 0.693561 0.555231 H\n0.805047 0.306439 0.555231 H\n0.194953 0.306439 0.555231 H\n0.306439 0.194953 0.444769 H\n0.693561 0.194953 0.444769 H\n0.306439 0.805047 0.444769 H\n0.693561 0.805047 0.444769 H\n0.694953 0.806439 0.944769 H\n0.305047 0.806439 0.944769 H\n0.694953 0.193561 0.944769 H\n0.305047 0.193561 0.944769 H\n0.000000 0.500000 0.740639 Cl\n0.000000 0.500000 0.240639 Cl\n0.500000 0.000000 0.759361 Cl\n0.500000 0.000000 0.259361 Cl\n0.173742 0.500000 0.649656 O\n0.826258 0.500000 0.649656 O\n0.000000 0.673742 0.149656 O\n0.000000 0.326258 0.149656 O\n0.326258 0.000000 0.850344 O\n0.673742 0.000000 0.850344 O\n0.500000 0.826258 0.350344 O\n0.500000 0.173742 0.350344 O\n0.500000 0.500000 0.205698 O\n0.000000 0.000000 0.705698 O\n0.000000 0.000000 0.294302 O\n0.500000 0.500000 0.794302 O\n0.303285 0.303285 0.000000 O\n0.696715 0.303285 0.000000 O\n0.303285 0.696715 0.000000 O\n0.696715 0.696715 0.000000 O\n0.803285 0.803285 0.500000 O\n0.196715 0.803285 0.500000 O\n0.803285 0.196715 0.500000 O\n0.196715 0.196715 0.500000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.5651057847647538,
"density_atomic": 0.0881526138263004,
"volume": 567.1981558995187,
"volume_molar": 6.831494267278653,
"formula_full": "Mg2 H24 Cl4 O20",
"formula_reduced": "MgH12(ClO5)2",
"formula_anonymous": "AB2C10D12",
"energy": -251.78649349,
"energy_per_atom": -5.0357298698,
"energy_above_hull": null,
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"energy_uncorrected": -238.04649349,
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"updated_at": "2021-11-28T01:34:41.802000Z",
"spacegroup": 137
}
]
}