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{
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"results": [
{
"id": "mp-721239",
"created_at": "2022-09-04T14:42:20.927466Z",
"structure_string": "Li20 Ge2 P4 Se24\n1.0\n9.052848 0.000000 0.000000\n-0.052231 9.399668 0.000000\n-0.164772 -0.461756 13.682423\nLi Ge P Se\n20 2 4 24\ndirect\n0.988746 0.516120 0.954203 Li\n0.965557 0.516915 0.425775 Li\n0.509186 0.965927 0.546876 Li\n0.496775 0.993504 0.049429 Li\n0.257243 0.291259 0.158198 Li\n0.744747 0.747273 0.281854 Li\n0.217535 0.817680 0.755048 Li\n0.231193 0.756560 0.251687 Li\n0.753235 0.218812 0.350358 Li\n0.462265 0.515178 0.751544 Li\n0.230361 0.226451 0.364685 Li\n0.733136 0.257406 0.857006 Li\n0.247790 0.759715 0.006580 Li\n0.741566 0.264360 0.132497 Li\n0.763717 0.725814 0.689697 Li\n0.223454 0.261539 0.919822 Li\n0.745585 0.759297 0.009040 Li\n0.241902 0.721286 0.484147 Li\n0.784406 0.214148 0.625344 Li\n0.241070 0.211538 0.649480 Li\n0.996754 0.487142 0.182995 Ge\n0.508876 0.991787 0.816442 Ge\n0.992682 0.965601 0.501582 P\n0.492460 0.515104 0.992937 P\n0.009111 0.481987 0.684280 P\n0.487912 0.009802 0.310695 P\n0.988407 0.183106 0.443580 Se\n0.005391 0.790284 0.386182 Se\n0.289350 0.533902 0.898179 Se\n0.689510 0.533986 0.896169 Se\n0.496623 0.698559 0.101372 Se\n0.485540 0.304810 0.060769 Se\n0.202412 0.945436 0.590396 Se\n0.795907 0.945736 0.593334 Se\n0.005485 0.291335 0.064627 Se\n0.000387 0.712031 0.104166 Se\n0.218507 0.485319 0.598868 Se\n0.809211 0.491408 0.586961 Se\n0.486887 0.795381 0.376074 Se\n0.496143 0.183894 0.425900 Se\n0.280682 0.990078 0.906181 Se\n0.719070 0.999569 0.922126 Se\n0.991555 0.666181 0.791344 Se\n0.003507 0.275245 0.761046 Se\n0.775402 0.466624 0.273471 Se\n0.204199 0.479763 0.292929 Se\n0.517337 0.203503 0.721092 Se\n0.491048 0.793488 0.700552 Se\n0.691148 0.014175 0.219084 Se\n0.286431 0.031084 0.216603 Se\n",
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],
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"formula_full": "Li20 Ge2 P4 Se24",
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"updated_at": "2021-11-28T01:35:40.965000Z",
"spacegroup": 1
},
{
"id": "mp-1214078",
"created_at": "2022-09-04T14:39:31.573849Z",
"structure_string": "Ca4 Bi2 Br4 O3\n1.0\n4.064804 0.000000 0.000000\n0.000000 4.064804 0.000000\n0.000000 0.000000 32.914946\nCa Bi Br O\n4 2 4 3\ndirect\n0.500000 0.500000 0.241671 Ca\n0.500000 0.500000 0.758329 Ca\n0.500000 0.500000 0.635561 Ca\n0.500000 0.500000 0.364439 Ca\n0.500000 0.500000 0.063804 Bi\n0.500000 0.500000 0.936196 Bi\n0.500000 0.500000 0.443002 Br\n0.500000 0.500000 0.556998 Br\n0.500000 0.500000 0.841122 Br\n0.500000 0.500000 0.158878 Br\n0.500000 0.500000 0.302289 O\n0.500000 0.500000 0.697711 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Bi-Br-Ca-O",
"density": 2.8881250187324827,
"density_atomic": 0.023904022385003443,
"volume": 543.8415255231585,
"volume_molar": 25.193001675643025,
"formula_full": "Ca4 Bi2 Br4 O3",
"formula_reduced": "Ca4Bi2Br4O3",
"formula_anonymous": "A2B3C4D4",
"energy": -53.422903610000006,
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"spacegroup": 123
},
{
"id": "mp-1225801",
"created_at": "2022-09-04T14:48:28.603661Z",
"structure_string": "Cu3 Sb1 Se4\n1.0\n13.531639 -1.998979 0.000000\n13.531639 1.998979 0.000000\n13.236337 0.000000 3.449717\nCu Sb Se\n3 1 4\ndirect\n0.993741 0.993741 0.993741 Cu\n0.250268 0.250268 0.250268 Cu\n0.512381 0.512381 0.512381 Cu\n0.742472 0.742472 0.742472 Sb\n0.934930 0.934930 0.934930 Se\n0.190644 0.190644 0.190644 Se\n0.451010 0.451010 0.451010 Se\n0.674553 0.674553 0.674553 Se\n",
"nsites": 8,
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"elements": [
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"volume": 186.62597916080566,
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"formula_full": "Cu3 Sb1 Se4",
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"formula_anonymous": "AB3C4",
"energy": -32.87487273,
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{
"id": "mp-22566",
"created_at": "2022-09-04T14:39:06.935729Z",
"structure_string": "Tl1 In1 S2\n1.0\n7.613645 -1.954753 0.000000\n7.613645 1.954753 0.000000\n7.111775 0.000000 3.348328\nTl In S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n0.769313 0.769313 0.769313 S\n0.230687 0.230687 0.230687 S\n",
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"density_atomic": 0.04013446605611422,
"volume": 99.66496114355623,
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"formula_full": "Tl1 In1 S2",
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"updated_at": "2021-11-28T01:34:30.238000Z",
"spacegroup": 166
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{
"id": "mp-1192409",
"created_at": "2022-09-04T14:43:51.881192Z",
"structure_string": "Rb4 Sn12 As12\n1.0\n0.000000 -4.186493 0.000000\n-10.531583 0.000000 0.000000\n0.000000 0.000000 -20.004360\nRb Sn As\n4 12 12\ndirect\n0.750000 0.288125 0.959928 Rb\n0.750000 0.788126 0.540072 Rb\n0.250000 0.711874 0.040072 Rb\n0.250000 0.211874 0.459928 Rb\n0.750000 0.180934 0.651725 Sn\n0.750000 0.680934 0.848275 Sn\n0.250000 0.819066 0.348275 Sn\n0.250000 0.319066 0.151725 Sn\n0.750000 0.101923 0.258633 Sn\n0.750000 0.601923 0.241367 Sn\n0.250000 0.898077 0.741367 Sn\n0.250000 0.398077 0.758633 Sn\n0.750000 0.978503 0.124321 Sn\n0.750000 0.478503 0.375679 Sn\n0.250000 0.021497 0.875679 Sn\n0.250000 0.521497 0.624321 Sn\n0.750000 0.472713 0.123986 As\n0.750000 0.972713 0.376014 As\n0.250000 0.527287 0.876014 As\n0.250000 0.027287 0.623986 As\n0.750000 0.380735 0.572093 As\n0.750000 0.880735 0.927907 As\n0.250000 0.619265 0.427907 As\n0.250000 0.119265 0.072093 As\n0.750000 0.237089 0.781459 As\n0.750000 0.737089 0.718541 As\n0.250000 0.762911 0.218541 As\n0.250000 0.262911 0.281459 As\n",
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"volume": 882.0002043058765,
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"formula_full": "Rb4 Sn12 As12",
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"energy": -115.05782391,
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"spacegroup": 62
},
{
"id": "mp-12746",
"created_at": "2022-09-04T14:41:26.457465Z",
"structure_string": "Ce2 Ga10 Pd1\n1.0\n-2.209911 2.209911 13.087789\n2.209911 -2.209911 13.087789\n2.209911 2.209911 -13.087789\nCe Ga Pd\n2 10 1\ndirect\n0.644239 0.644239 0.000000 Ce\n0.355761 0.355761 0.000000 Ce\n0.802382 0.802382 0.000000 Ga\n0.197618 0.197618 0.000000 Ga\n0.894551 0.894551 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.947963 0.447963 0.500000 Ga\n0.447963 0.947963 0.500000 Ga\n0.052037 0.552037 0.500000 Ga\n0.552037 0.052037 0.500000 Ga\n0.105449 0.105449 0.000000 Ga\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ce-Ga-Pd",
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"density_atomic": 0.05084725459545114,
"volume": 255.66768753652622,
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"formula_full": "Ce2 Ga10 Pd1",
"formula_reduced": "Ce2Ga10Pd",
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"updated_at": "2021-11-28T01:35:20.481000Z",
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{
"id": "mp-1183302",
"created_at": "2022-09-04T14:44:18.592270Z",
"structure_string": "Ba4 Ga8 As8\n1.0\n9.939381 0.000000 0.000000\n0.000000 7.590162 0.000000\n0.000000 3.279405 7.011989\nBa Ga As\n4 8 8\ndirect\n0.591485 0.592739 0.719117 Ba\n0.091485 0.407261 0.780883 Ba\n0.408515 0.407261 0.280883 Ba\n0.908515 0.592739 0.219117 Ba\n0.991890 0.937482 0.739686 Ga\n0.491890 0.062518 0.760314 Ga\n0.008110 0.062518 0.260314 Ga\n0.508110 0.937482 0.239686 Ga\n0.294370 0.941402 0.624896 Ga\n0.794370 0.058598 0.875104 Ga\n0.705630 0.058598 0.375104 Ga\n0.205630 0.941402 0.124896 Ga\n0.688195 0.272489 0.553275 As\n0.188195 0.727511 0.946725 As\n0.311805 0.727511 0.446725 As\n0.811805 0.272489 0.053275 As\n0.884279 0.789333 0.533742 As\n0.384279 0.210667 0.966258 As\n0.115721 0.210667 0.466258 As\n0.615721 0.789333 0.033742 As\n",
"nsites": 20,
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{
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"structure_string": "Ca10 As6\n1.0\n4.264501 -7.386332 0.000000\n4.264501 7.386332 0.000000\n0.000000 0.000000 6.804170\nCa As\n10 6\ndirect\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.500000 Ca\n0.666667 0.333333 0.000000 Ca\n0.333333 0.666667 0.500000 Ca\n0.746261 0.000000 0.250000 Ca\n0.746261 0.746261 0.750000 Ca\n0.000000 0.253739 0.750000 Ca\n0.000000 0.746261 0.250000 Ca\n0.253739 0.253739 0.250000 Ca\n0.253739 0.000000 0.750000 Ca\n0.389770 0.000000 0.250000 As\n0.389770 0.389770 0.750000 As\n0.000000 0.610230 0.750000 As\n0.000000 0.389770 0.250000 As\n0.610230 0.610230 0.250000 As\n0.610230 0.000000 0.750000 As\n",
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"formula_full": "Ca10 As6",
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"spacegroup": 193
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{
"id": "mp-24007",
"created_at": "2022-09-04T14:47:15.166503Z",
"structure_string": "Rb4 H2 Br2 O2\n1.0\n4.542544 0.000000 0.000000\n0.000000 7.136989 0.000000\n0.000000 2.658476 8.651801\nRb H Br O\n4 2 2 2\ndirect\n0.750000 0.709810 0.039712 Rb\n0.250000 0.289647 0.383370 Rb\n0.750000 0.710353 0.616630 Rb\n0.250000 0.290190 0.960288 Rb\n0.250000 0.827113 0.802588 H\n0.750000 0.172887 0.197412 H\n0.250000 0.820831 0.300245 Br\n0.750000 0.179169 0.699755 Br\n0.250000 0.684152 0.833456 O\n0.750000 0.315848 0.166544 O\n",
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"formula_full": "Rb4 H2 Br2 O2",
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{
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{
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"created_at": "2022-09-04T14:47:58.361483Z",
"structure_string": "Fe2 Br6\n1.0\n6.673860 -3.157973 0.000000\n6.673860 3.157973 0.000000\n5.179553 0.000000 5.261695\nFe Br\n2 6\ndirect\n0.333426 0.333426 0.333426 Fe\n0.666574 0.666574 0.666574 Fe\n0.441405 0.701677 0.071344 Br\n0.701677 0.071344 0.441405 Br\n0.071344 0.441405 0.701677 Br\n0.558595 0.298323 0.928656 Br\n0.298323 0.928656 0.558595 Br\n0.928656 0.558595 0.298323 Br\n",
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"formula_full": "Fe2 Br6",
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"is_magnetic": true,
"total_magnetization": 1.9825254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.448000Z",
"spacegroup": 148
},
{
"id": "mp-1526",
"created_at": "2022-09-04T14:41:04.315791Z",
"structure_string": "Ti1 Hg1\n1.0\n3.045089 0.000000 0.000000\n0.000000 3.045089 0.000000\n0.000000 0.000000 4.102296\nTi Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ti",
"Hg"
],
"chemical_system": "Hg-Ti",
"density": 10.84609390029329,
"density_atomic": 0.052577873987302154,
"volume": 38.03881458734925,
"volume_molar": 11.453754789427924,
"formula_full": "Ti1 Hg1",
"formula_reduced": "TiHg",
"formula_anonymous": "AB",
"energy": -8.21765138,
"energy_per_atom": -4.10882569,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.21765138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8832801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.228000Z",
"spacegroup": 123
}
]
}