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{
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{
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"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.586934 -0.073007 -0.575447\n2.854254 -4.792409 -0.657671\n3.754969 0.768681 -10.682338\nCa Hf N O\n1 8 8 4\ndirect\n0.735924 0.385730 0.636988 Ca\n0.057405 0.404418 0.271973 Hf\n0.189863 0.061494 0.798354 Hf\n0.346501 0.462297 0.959364 Hf\n0.520463 0.070166 0.504214 Hf\n0.255782 0.742278 0.462432 Hf\n0.769470 0.079019 0.210751 Hf\n0.591989 0.725076 0.059987 Hf\n0.943058 0.730574 0.765642 Hf\n0.365181 0.060540 0.359469 N\n0.499247 0.400070 0.123283 N\n0.181255 0.385324 0.637983 N\n0.662794 0.368200 0.374351 N\n0.492473 0.771039 0.890917 N\n0.907465 0.711177 0.124766 N\n0.323710 0.826561 0.619423 N\n0.758249 0.131812 0.849335 N\n0.185981 0.084382 0.142624 O\n0.973630 0.732729 0.373363 O\n0.040018 0.418935 0.913053 O\n0.804262 0.955225 0.603249 O\n",
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{
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{
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"structure_string": "Ca1 H2 O2\n1.0\n1.809817 -3.134695 0.000000\n1.809817 3.134695 0.000000\n0.000000 0.000000 4.933917\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.569104 H\n0.333333 0.666667 0.430896 H\n0.666667 0.333333 0.766551 O\n0.333333 0.666667 0.233449 O\n",
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{
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{
"id": "mp-1517988",
"created_at": "2022-09-04T14:39:42.542164Z",
"structure_string": "K1 Sr1 Nd1 Se1 O6\n1.0\n0.000000 -4.136592 -4.136592\n4.136592 0.000000 -4.136592\n4.136592 -4.136592 -0.000000\nK Sr Nd Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Se\n0.721550 0.278450 0.278450 O\n0.278450 0.721550 0.721550 O\n0.721550 0.278450 0.721550 O\n0.278450 0.721550 0.278450 O\n0.721550 0.721550 0.278450 O\n0.278450 0.278450 0.721550 O\n",
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{
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{
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{
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{
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"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-571341",
"created_at": "2022-09-04T14:39:09.751100Z",
"structure_string": "In4 Hg24 As16 Cl28\n1.0\n12.441442 0.000000 0.000000\n0.000000 12.441442 0.000000\n0.000000 0.000000 12.441442\nIn Hg As Cl\n4 24 16 28\ndirect\n0.000000 0.000000 0.500000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.698706 0.953616 0.313438 Hg\n0.198706 0.546384 0.686562 Hg\n0.813438 0.698706 0.546384 Hg\n0.546384 0.813438 0.698706 Hg\n0.698706 0.546384 0.813438 Hg\n0.453616 0.313438 0.801294 Hg\n0.546384 0.686562 0.198706 Hg\n0.686562 0.198706 0.546384 Hg\n0.046384 0.813438 0.801294 Hg\n0.301294 0.453616 0.186562 Hg\n0.801294 0.453616 0.313438 Hg\n0.301294 0.046384 0.686562 Hg\n0.953616 0.313438 0.698706 Hg\n0.186562 0.198706 0.953616 Hg\n0.813438 0.801294 0.046384 Hg\n0.046384 0.686562 0.301294 Hg\n0.313438 0.698706 0.953616 Hg\n0.186562 0.301294 0.453616 Hg\n0.801294 0.046384 0.813438 Hg\n0.453616 0.186562 0.301294 Hg\n0.198706 0.953616 0.186562 Hg\n0.686562 0.301294 0.046384 Hg\n0.313438 0.801294 0.453616 Hg\n0.953616 0.186562 0.198706 Hg\n0.733600 0.733600 0.733600 As\n0.651093 0.151093 0.348907 As\n0.266400 0.266400 0.266400 As\n0.766400 0.233600 0.733600 As\n0.848907 0.848907 0.848907 As\n0.348907 0.651093 0.151093 As\n0.233600 0.766400 0.266400 As\n0.151093 0.348907 0.651093 As\n0.233600 0.733600 0.766400 As\n0.266400 0.233600 0.766400 As\n0.766400 0.266400 0.233600 As\n0.848907 0.651093 0.348907 As\n0.151093 0.151093 0.151093 As\n0.651093 0.348907 0.848907 As\n0.733600 0.766400 0.233600 As\n0.348907 0.848907 0.651093 As\n0.303618 0.540132 0.453583 Cl\n0.040132 0.453583 0.196382 Cl\n0.696382 0.040132 0.046417 Cl\n0.500000 0.000000 0.500000 Cl\n0.459868 0.953583 0.196382 Cl\n0.196382 0.459868 0.953583 Cl\n0.453583 0.196382 0.040132 Cl\n0.000000 0.000000 0.000000 Cl\n0.959868 0.953583 0.303618 Cl\n0.453583 0.303618 0.540132 Cl\n0.803618 0.540132 0.046417 Cl\n0.046417 0.696382 0.040132 Cl\n0.546417 0.696382 0.459868 Cl\n0.953583 0.303618 0.959868 Cl\n0.696382 0.459868 0.546417 Cl\n0.803618 0.959868 0.546417 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.540132 0.046417 0.803618 Cl\n0.303618 0.959868 0.953583 Cl\n0.040132 0.046417 0.696382 Cl\n0.953583 0.196382 0.459868 Cl\n0.196382 0.040132 0.453583 Cl\n0.540132 0.453583 0.303618 Cl\n0.046417 0.803618 0.540132 Cl\n0.546417 0.803618 0.959868 Cl\n0.959868 0.546417 0.803618 Cl\n0.459868 0.546417 0.696382 Cl\n",
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"elements": [
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"As",
"Cl"
],
"chemical_system": "As-Cl-Hg-In",
"density": 6.436632293467907,
"density_atomic": 0.03738697594556203,
"volume": 1925.804325678463,
"volume_molar": 16.107589896461928,
"formula_full": "In4 Hg24 As16 Cl28",
"formula_reduced": "InHg6As4Cl7",
"formula_anonymous": "AB4C6D7",
"energy": -197.93222168,
"energy_per_atom": -2.7490586344444443,
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"updated_at": "2021-11-28T01:34:33.569000Z",
"spacegroup": 205
},
{
"id": "mp-1207219",
"created_at": "2022-09-04T14:40:41.598599Z",
"structure_string": "Sr8 Fe4 Sb4 O24\n1.0\n8.022955 -0.000068 -0.000088\n4.011501 -8.026970 4.011499\n0.000088 0.000069 -8.022949\nSr Fe Sb O\n8 4 4 24\ndirect\n0.625003 0.249999 0.875001 Sr\n0.375000 0.749999 0.624999 Sr\n0.124999 0.250000 0.375001 Sr\n0.874999 0.749999 0.125000 Sr\n0.375000 0.750001 0.125000 Sr\n0.124999 0.250000 0.875000 Sr\n0.874999 0.750000 0.625001 Sr\n0.624998 0.250000 0.375000 Sr\n0.750000 0.499997 0.249996 Fe\n0.500000 0.000008 0.000002 Fe\n0.000007 0.000003 0.499995 Fe\n0.250006 0.499991 0.750003 Fe\n0.750001 0.500000 0.749999 Sb\n0.500001 0.000001 0.500001 Sb\n0.249999 0.500003 0.250002 Sb\n0.000001 0.999998 0.999998 Sb\n0.748771 0.999882 0.499935 O\n0.498658 0.500105 0.250047 O\n0.248770 0.999883 0.999936 O\n0.998658 0.500107 0.750046 O\n0.251340 0.999893 0.499953 O\n0.001228 0.500117 0.250064 O\n0.751341 0.999895 0.999952 O\n0.501227 0.500119 0.750065 O\n0.874352 0.251290 0.625648 O\n0.624351 0.751292 0.375650 O\n0.374349 0.251294 0.125649 O\n0.124354 0.751288 0.875647 O\n0.125648 0.748709 0.374353 O\n0.875649 0.248706 0.124352 O\n0.625649 0.748706 0.874351 O\n0.375646 0.248710 0.624352 O\n0.999952 0.000108 0.751343 O\n0.750065 0.499883 0.501229 O\n0.499952 0.000106 0.251340 O\n0.250065 0.499882 0.001229 O\n0.999934 0.000120 0.248772 O\n0.750046 0.499894 0.998658 O\n0.499934 0.000118 0.748770 O\n0.250048 0.499892 0.498659 O\n",
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"elements": [
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],
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"density": 5.77013103518074,
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"volume": 516.6736594806578,
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"formula_full": "Sr8 Fe4 Sb4 O24",
"formula_reduced": "Sr2FeSbO6",
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"energy": -283.21128009,
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"updated_at": "2021-11-28T01:35:03.539000Z",
"spacegroup": 225
}
]
}