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{
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"results": [
{
"id": "mp-540943",
"created_at": "2022-09-04T14:47:29.409914Z",
"structure_string": "Se8 Br8\n1.0\n15.241087 0.000000 0.000000\n0.000000 5.318246 0.000000\n0.000000 0.746611 7.665692\nSe Br\n8 8\ndirect\n0.862237 0.954426 0.398281 Se\n0.362237 0.545574 0.601719 Se\n0.137763 0.045574 0.601719 Se\n0.637763 0.454426 0.398281 Se\n0.948656 0.187962 0.210446 Se\n0.448656 0.312038 0.789554 Se\n0.051344 0.812038 0.789554 Se\n0.551344 0.687962 0.210446 Se\n0.860126 0.159889 0.665727 Br\n0.360126 0.340111 0.334273 Br\n0.139874 0.840111 0.334273 Br\n0.639874 0.659889 0.665727 Br\n0.856504 0.508926 0.054592 Br\n0.356504 0.991074 0.945408 Br\n0.143496 0.491074 0.945408 Br\n0.643496 0.008926 0.054592 Br\n",
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"spacegroup": 14
},
{
"id": "mp-7090",
"created_at": "2022-09-04T14:42:29.014952Z",
"structure_string": "Na2 Mg2 Sb2\n1.0\n4.658766 0.000000 0.000000\n0.000000 4.658766 0.000000\n0.000000 0.000000 7.719064\nNa Mg Sb\n2 2 2\ndirect\n0.500000 0.000000 0.357647 Na\n0.000000 0.500000 0.642353 Na\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.772297 Sb\n0.000000 0.500000 0.227703 Sb\n",
"nsites": 6,
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"volume": 167.5353419238747,
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"formula_full": "Na2 Mg2 Sb2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:50.595000Z",
"spacegroup": 129
},
{
"id": "mp-1093846",
"created_at": "2022-09-04T14:40:04.515854Z",
"structure_string": "Hf1 Ga1 Cu2\n1.0\n-5.002351 5.185254 7.342291\n5.002351 -5.185254 7.342291\n5.002351 5.185254 -7.342291\nHf Ga Cu\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Ga\n0.000000 0.243599 0.243599 Cu\n0.000000 0.756401 0.756401 Cu\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-Ga-Hf",
"density": 0.8180835624922079,
"density_atomic": 0.0052507846881580215,
"volume": 761.7909012763581,
"volume_molar": 114.69030092933731,
"formula_full": "Hf1 Ga1 Cu2",
"formula_reduced": "HfGaCu2",
"formula_anonymous": "ABC2",
"energy": -11.69395492,
"energy_per_atom": -2.92348873,
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"updated_at": "2021-11-28T01:35:03.070000Z",
"spacegroup": 71
},
{
"id": "mp-29895",
"created_at": "2022-09-04T14:40:22.728343Z",
"structure_string": "Rb12 Bi8 I36\n1.0\n8.454126 0.000000 0.000000\n0.000000 15.091377 0.000000\n0.000000 14.487129 21.526599\nRb Bi I\n12 8 36\ndirect\n0.222191 0.652174 0.547538 Rb\n0.777809 0.652174 0.047538 Rb\n0.733890 0.060082 0.594567 Rb\n0.266110 0.060082 0.094567 Rb\n0.772928 0.997447 0.376078 Rb\n0.227072 0.997447 0.876078 Rb\n0.767804 0.321713 0.711240 Rb\n0.232196 0.321713 0.211240 Rb\n0.273737 0.379340 0.431561 Rb\n0.726263 0.379340 0.931561 Rb\n0.282085 0.726249 0.760027 Rb\n0.717915 0.726249 0.260027 Rb\n0.758665 0.862477 0.812190 Bi\n0.241335 0.862477 0.312190 Bi\n0.240870 0.012060 0.494353 Bi\n0.759130 0.012060 0.994353 Bi\n0.258159 0.362599 0.813090 Bi\n0.741841 0.362599 0.313090 Bi\n0.743898 0.518696 0.492289 Bi\n0.256102 0.518696 0.992289 Bi\n0.668536 0.598274 0.572062 I\n0.559540 0.165533 0.436727 I\n0.657382 0.924800 0.909301 I\n0.342618 0.924800 0.409301 I\n0.822343 0.103742 0.069028 I\n0.177657 0.103742 0.569028 I\n0.559479 0.836765 0.094872 I\n0.440521 0.836765 0.594872 I\n0.451738 0.497938 0.269339 I\n0.548262 0.497938 0.769339 I\n0.960353 0.409786 0.063480 I\n0.440460 0.165533 0.936727 I\n0.050594 0.878312 0.036910 I\n0.949406 0.878312 0.536910 I\n0.048859 0.061961 0.236718 I\n0.951141 0.061961 0.736718 I\n0.157224 0.452504 0.896844 I\n0.842776 0.452504 0.396844 I\n0.569018 0.635549 0.905031 I\n0.430982 0.635549 0.405031 I\n0.945462 0.534824 0.212829 I\n0.054538 0.534824 0.712829 I\n0.071244 0.745399 0.898359 I\n0.928756 0.745399 0.398359 I\n0.534327 0.973152 0.239448 I\n0.465673 0.973152 0.739448 I\n0.060935 0.210666 0.371098 I\n0.939065 0.210666 0.871098 I\n0.447028 0.318910 0.070382 I\n0.552972 0.318910 0.570382 I\n0.675937 0.270590 0.238839 I\n0.324063 0.270590 0.738839 I\n0.838243 0.784760 0.731801 I\n0.161757 0.784760 0.231801 I\n0.039647 0.409786 0.563480 I\n0.331464 0.598274 0.072062 I\n",
"nsites": 56,
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"elements": [
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"Bi",
"I"
],
"chemical_system": "Bi-I-Rb",
"density": 4.393114722569822,
"density_atomic": 0.020389896511620955,
"volume": 2746.4582749639526,
"volume_molar": 29.5349255773209,
"formula_full": "Rb12 Bi8 I36",
"formula_reduced": "Rb3Bi2I9",
"formula_anonymous": "A2B3C9",
"energy": -163.70794144,
"energy_per_atom": -2.9233560971428574,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.648000Z",
"spacegroup": 7
},
{
"id": "mp-29694",
"created_at": "2022-09-04T14:39:08.537010Z",
"structure_string": "K4 Au4 Br16\n1.0\n6.856801 0.000000 0.000000\n0.000000 9.609528 0.000000\n0.000000 1.762100 13.027760\nK Au Br\n4 4 16\ndirect\n0.556207 0.211052 0.816753 K\n0.943793 0.211052 0.316753 K\n0.443793 0.788948 0.183247 K\n0.056207 0.788948 0.683247 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.239658 0.662036 0.426314 Br\n0.260342 0.662036 0.926314 Br\n0.760342 0.337964 0.573686 Br\n0.739658 0.337964 0.073686 Br\n0.706842 0.871345 0.953138 Br\n0.206842 0.128655 0.546862 Br\n0.293158 0.128655 0.046862 Br\n0.793158 0.871345 0.453138 Br\n0.055780 0.090267 0.816375 Br\n0.555780 0.909733 0.683625 Br\n0.944220 0.909733 0.183625 Br\n0.444220 0.090267 0.316375 Br\n0.849071 0.504896 0.828455 Br\n0.349071 0.495104 0.671545 Br\n0.150929 0.495104 0.171545 Br\n0.650929 0.504896 0.328455 Br\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Au-Br-K",
"density": 4.2997299759361,
"density_atomic": 0.027958758991244174,
"volume": 858.4071992435739,
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"formula_full": "K4 Au4 Br16",
"formula_reduced": "KAuBr4",
"formula_anonymous": "ABC4",
"energy": -70.15867303,
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"spacegroup": 14
},
{
"id": "mp-1187159",
"created_at": "2022-09-04T14:42:26.929711Z",
"structure_string": "Sr3 Pa1\n1.0\n0.000000 4.484618 4.484618\n4.484618 0.000000 4.484618\n4.484618 4.484618 0.000000\nSr Pa\n3 1\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Pa\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Pa-Sr",
"density": 4.546509867329048,
"density_atomic": 0.022174489406347184,
"volume": 180.38746808100336,
"volume_molar": 27.157968103095236,
"formula_full": "Sr3 Pa1",
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"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:35:47.140000Z",
"spacegroup": 225
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{
"id": "mp-865897",
"created_at": "2022-09-04T14:41:23.100834Z",
"structure_string": "Li2 Ac1 In1\n1.0\n0.000000 3.673656 3.673656\n3.673656 0.000000 3.673656\n3.673656 3.673656 0.000000\nLi Ac In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ac\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ac-In-Li",
"density": 5.956724398907113,
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"volume": 99.15747421485335,
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"formula_full": "Li2 Ac1 In1",
"formula_reduced": "Li2AcIn",
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"energy": -11.69184179,
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{
"id": "mp-864747",
"created_at": "2022-09-04T14:41:50.479598Z",
"structure_string": "Ho1 Mg1 Tl2\n1.0\n0.000000 3.721754 3.721754\n3.721754 0.000000 3.721754\n3.721754 3.721754 0.000000\nHo Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
"nsites": 4,
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{
"id": "mp-30367",
"created_at": "2022-09-04T14:47:56.228555Z",
"structure_string": "Ca10 Au4\n1.0\n3.439625 8.433298 0.000000\n-3.439625 8.433298 0.000000\n0.000000 1.052459 7.759433\nCa Au\n10 4\ndirect\n0.361311 0.201388 0.816903 Ca\n0.798612 0.638689 0.683097 Ca\n0.638689 0.798612 0.183097 Ca\n0.201388 0.361311 0.316903 Ca\n0.419741 0.580259 0.250000 Ca\n0.580259 0.419741 0.750000 Ca\n0.800224 0.017581 0.421013 Ca\n0.982419 0.199776 0.078987 Ca\n0.199776 0.982419 0.578987 Ca\n0.017581 0.800224 0.921013 Ca\n0.183224 0.596466 0.581355 Au\n0.403534 0.816776 0.918645 Au\n0.816776 0.403534 0.418645 Au\n0.596466 0.183224 0.081355 Au\n",
"nsites": 14,
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"elements": [
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"density": 4.38463256069811,
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"volume": 450.1616840961339,
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"formula_full": "Ca10 Au4",
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"updated_at": "2021-11-28T01:38:17.896000Z",
"spacegroup": 15
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{
"id": "mp-1112111",
"created_at": "2022-09-04T14:47:38.318389Z",
"structure_string": "Cs2 Al1 Tl1 I6\n1.0\n0.000000 6.165133 6.165133\n6.165133 0.000000 6.165133\n6.165133 6.165133 0.000000\nCs Al Tl I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.773606 0.226394 0.226394 I\n0.226394 0.226394 0.773606 I\n0.226394 0.773606 0.773606 I\n0.226394 0.773606 0.226394 I\n0.773606 0.226394 0.773606 I\n0.773606 0.773606 0.226394 I\n",
"nsites": 10,
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"elements": [
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"I"
],
"chemical_system": "Al-Cs-I-Tl",
"density": 4.459440392678882,
"density_atomic": 0.02133745676920652,
"volume": 468.65941466987084,
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"formula_full": "Cs2 Al1 Tl1 I6",
"formula_reduced": "Cs2AlTlI6",
"formula_anonymous": "ABC2D6",
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{
"id": "mp-1074843",
"created_at": "2022-09-04T14:43:53.460770Z",
"structure_string": "Mg14 Si8\n1.0\n5.353634 0.000000 0.000000\n0.350379 6.134210 0.000000\n2.273310 1.145556 13.323044\nMg Si\n14 8\ndirect\n0.008873 0.095457 0.183706 Mg\n0.211561 0.586567 0.246508 Mg\n0.722021 0.737702 0.375505 Mg\n0.578509 0.272167 0.357557 Mg\n0.046589 0.531564 0.997894 Mg\n0.748398 0.919284 0.564225 Mg\n0.234418 0.366382 0.765176 Mg\n0.725010 0.405685 0.599960 Mg\n0.541739 0.312586 0.081480 Mg\n0.481865 0.812811 0.034372 Mg\n0.999506 0.042382 0.950239 Mg\n0.358825 0.847432 0.766447 Mg\n0.246427 0.131562 0.574354 Mg\n0.253506 0.633377 0.537420 Mg\n0.522885 0.150882 0.889615 Si\n0.503930 0.972812 0.222316 Si\n0.736741 0.618252 0.186152 Si\n0.892301 0.684794 0.729783 Si\n0.612445 0.532475 0.884529 Si\n0.171966 0.943328 0.380144 Si\n0.037466 0.322825 0.419254 Si\n0.865091 0.072221 0.749653 Si\n",
"nsites": 22,
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{
"id": "mp-1105419",
"created_at": "2022-09-04T14:41:04.228276Z",
"structure_string": "Cs4 Hg6 S8\n1.0\n6.461498 0.000000 0.000000\n3.230749 5.967102 7.337405\n3.230749 -5.967102 7.337405\nCs Hg S\n4 6 8\ndirect\n0.742174 0.621691 0.378309 Cs\n0.257826 0.378309 0.621691 Cs\n0.757826 0.121691 0.878309 Cs\n0.242174 0.878309 0.121691 Cs\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n0.250000 0.906784 0.593216 Hg\n0.250000 0.593216 0.906784 Hg\n0.750000 0.093216 0.406784 Hg\n0.750000 0.406784 0.093216 Hg\n0.079057 0.776109 0.512592 S\n0.632243 0.512592 0.776109 S\n0.420943 0.987408 0.723891 S\n0.867757 0.723891 0.987408 S\n0.920943 0.223891 0.487408 S\n0.367757 0.487408 0.223891 S\n0.579057 0.012592 0.276109 S\n0.132243 0.276109 0.012592 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Hg",
"S"
],
"chemical_system": "Cs-Hg-S",
"density": 5.845206937583474,
"density_atomic": 0.031812906001922284,
"volume": 565.8081031299799,
"volume_molar": 18.9298668899852,
"formula_full": "Cs4 Hg6 S8",
"formula_reduced": "Cs2Hg3S4",
"formula_anonymous": "A2B3C4",
"energy": -52.60475494,
"energy_per_atom": -2.9224863855555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.580754940000006,
"band_gap": 1.7324999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030817,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.843000Z",
"spacegroup": 72
}
]
}