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{
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{
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{
"id": "mp-1235073",
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"structure_string": "Li1 Lu2 W2 Cl2 O8\n1.0\n-5.912573 -0.055686 1.036396\n-1.771878 -6.134395 1.830121\n0.383628 -0.117836 7.003159\nLi Lu W Cl O\n1 2 2 2 8\ndirect\n0.112024 0.645077 0.861032 Li\n0.255096 0.180661 0.853050 Lu\n0.726290 0.795927 0.172736 Lu\n0.369651 0.359976 0.261908 W\n0.629128 0.627753 0.746792 W\n0.014080 0.020898 0.198387 Cl\n0.972377 0.003885 0.734499 Cl\n0.337761 0.262373 0.526325 O\n0.658176 0.748210 0.477884 O\n0.416379 0.462226 0.830402 O\n0.583432 0.507689 0.217623 O\n0.943943 0.467544 0.814028 O\n0.086543 0.548578 0.165802 O\n0.460631 0.124620 0.146375 O\n0.528240 0.854583 0.891306 O\n",
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"formula_full": "Li1 Lu2 W2 Cl2 O8",
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{
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"structure_string": "Li4 C1 O4\n1.0\n3.771305 -2.778474 0.000000\n3.771305 2.778474 0.000000\n1.724290 0.000000 4.355397\nLi C O\n4 1 4\ndirect\n0.428764 0.946273 0.428764 Li\n0.946273 0.428764 0.428764 Li\n0.428764 0.428764 0.946273 Li\n0.817268 0.817268 0.817268 Li\n0.039879 0.039879 0.039879 C\n0.851568 0.270687 0.851568 O\n0.173569 0.173569 0.173569 O\n0.270687 0.851568 0.851568 O\n0.851568 0.851568 0.270687 O\n",
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"formula_full": "Li4 C1 O4",
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{
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"structure_string": "Li4 V4 F24\n1.0\n5.374704 0.000000 0.000000\n0.000000 5.047447 0.000000\n0.000000 0.189949 15.217010\nLi V F\n4 4 24\ndirect\n0.301651 0.775223 0.752447 Li\n0.198349 0.775223 0.252447 Li\n0.801651 0.224777 0.747553 Li\n0.698349 0.224777 0.247553 Li\n0.721710 0.742384 0.615145 V\n0.778290 0.742384 0.115145 V\n0.221710 0.257616 0.884855 V\n0.278290 0.257616 0.384855 V\n0.054186 0.970630 0.835313 F\n0.445814 0.970630 0.335313 F\n0.998872 0.907984 0.662058 F\n0.501128 0.907984 0.162058 F\n0.755865 0.890066 0.511254 F\n0.744135 0.890066 0.011254 F\n0.667217 0.590298 0.730166 F\n0.832783 0.590298 0.230166 F\n0.428430 0.603922 0.589007 F\n0.071570 0.603922 0.089007 F\n0.397858 0.544194 0.906860 F\n0.102142 0.544194 0.406860 F\n0.897858 0.455806 0.593140 F\n0.602142 0.455806 0.093140 F\n0.928430 0.396078 0.910993 F\n0.571570 0.396078 0.410993 F\n0.167217 0.409702 0.769834 F\n0.332783 0.409702 0.269834 F\n0.255865 0.109934 0.988746 F\n0.244135 0.109934 0.488746 F\n0.498872 0.092016 0.837942 F\n0.001128 0.092016 0.337942 F\n0.554186 0.029370 0.664687 F\n0.945814 0.029370 0.164687 F\n",
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{
"id": "mp-9538",
"created_at": "2022-09-04T14:48:08.636193Z",
"structure_string": "Ag6 As2 S8\n1.0\n6.689885 0.000000 0.000000\n0.000000 7.032463 0.000000\n0.000000 0.000000 7.954204\nAg As S\n6 2 8\ndirect\n0.988529 0.149157 0.500000 Ag\n0.012965 0.683558 0.240676 Ag\n0.512965 0.316442 0.259324 Ag\n0.488529 0.850843 0.000000 Ag\n0.512965 0.316442 0.740676 Ag\n0.012965 0.683558 0.759324 Ag\n0.497735 0.819521 0.500000 As\n0.997735 0.180479 0.000000 As\n0.390691 0.665281 0.729572 S\n0.890691 0.334719 0.770428 S\n0.890691 0.334719 0.229572 S\n0.390691 0.665281 0.270428 S\n0.329836 0.183527 0.000000 S\n0.874489 0.886544 0.000000 S\n0.829836 0.816473 0.500000 S\n0.374489 0.113456 0.500000 S\n",
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{
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"created_at": "2022-09-04T14:48:08.153861Z",
"structure_string": "Na14 Mn2 O9\n1.0\n6.738757 0.000000 0.000000\n-3.369378 5.835935 0.000000\n0.000000 0.000000 9.438260\nNa Mn O\n14 2 9\ndirect\n0.000000 0.000000 0.251783 Na\n0.000000 0.000000 0.748217 Na\n0.067470 0.377010 0.591478 Na\n0.622990 0.690460 0.591478 Na\n0.309540 0.932530 0.591478 Na\n0.932530 0.622990 0.408522 Na\n0.377010 0.309540 0.408522 Na\n0.690460 0.067470 0.408522 Na\n0.679773 0.638709 0.091423 Na\n0.361291 0.041063 0.091423 Na\n0.958937 0.320227 0.091423 Na\n0.320227 0.361291 0.908577 Na\n0.638709 0.958937 0.908577 Na\n0.041063 0.679773 0.908577 Na\n0.333333 0.666667 0.262293 Mn\n0.666667 0.333333 0.737707 Mn\n0.333333 0.666667 0.038686 O\n0.666667 0.333333 0.961314 O\n0.000000 0.000000 0.000000 O\n0.947757 0.642825 0.662660 O\n0.357175 0.304932 0.662660 O\n0.695068 0.052243 0.662660 O\n0.052243 0.357175 0.337340 O\n0.642825 0.695068 0.337340 O\n0.304932 0.947757 0.337340 O\n",
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{
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"structure_string": "K2 Rb1 Ga1 Br6\n1.0\n0.000000 5.783313 5.783313\n5.783313 0.000000 5.783313\n5.783313 5.783313 0.000000\nK Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.778387 0.221613 0.221613 Br\n0.221613 0.221613 0.778387 Br\n0.221613 0.778387 0.778387 Br\n0.221613 0.778387 0.221613 Br\n0.778387 0.221613 0.778387 Br\n0.778387 0.778387 0.221613 Br\n",
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{
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{
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"id": "mp-1101350",
"created_at": "2022-09-04T14:48:05.863025Z",
"structure_string": "Tb2 Hf2 O8\n1.0\n5.267711 3.745200 0.000000\n-5.267711 3.745200 0.000000\n0.000000 3.684464 3.894197\nTb Hf O\n2 2 8\ndirect\n0.374052 0.625948 0.750000 Tb\n0.625948 0.374052 0.250000 Tb\n0.114501 0.885499 0.250000 Hf\n0.885499 0.114501 0.750000 Hf\n0.577213 0.026721 0.706656 O\n0.784188 0.736913 0.709386 O\n0.263087 0.215812 0.790614 O\n0.026721 0.577213 0.206656 O\n0.973279 0.422787 0.793344 O\n0.736913 0.784188 0.209386 O\n0.215812 0.263087 0.290614 O\n0.422787 0.973279 0.293344 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Hf",
"O"
],
"chemical_system": "Hf-O-Tb",
"density": 8.67612106813952,
"density_atomic": 0.07809736433444983,
"volume": 153.65435315602107,
"volume_molar": 7.7110678591025765,
"formula_full": "Tb2 Hf2 O8",
"formula_reduced": "TbHfO4",
"formula_anonymous": "ABC4",
"energy": -111.75868658,
"energy_per_atom": -9.313223881666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.26268657999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9996554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.824000Z",
"spacegroup": 15
},
{
"id": "mp-1021374",
"created_at": "2022-09-04T14:48:07.606169Z",
"structure_string": "Mg6 Ti1 C1\n1.0\n4.842009 -5.227078 0.000000\n4.842009 5.227078 0.000000\n0.000000 0.000000 3.214523\nMg Ti C\n6 1 1\ndirect\n0.774788 0.538965 0.000000 Mg\n0.461035 0.225212 0.000000 Mg\n0.344465 0.655535 0.000000 Mg\n0.626632 0.883377 0.500000 Mg\n0.116623 0.373368 0.500000 Mg\n0.097660 0.902340 0.500000 Mg\n0.848070 0.151930 0.000000 Ti\n0.730728 0.269272 0.500000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"C"
],
"chemical_system": "C-Mg-Ti",
"density": 2.0992711605463454,
"density_atomic": 0.049165321187636606,
"volume": 162.71631724866523,
"volume_molar": 12.248757080253476,
"formula_full": "Mg6 Ti1 C1",
"formula_reduced": "Mg6TiC",
"formula_anonymous": "ABC6",
"energy": -25.30230882,
"energy_per_atom": -3.1627886025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.30230882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020484,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.828000Z",
"spacegroup": 38
}
]
}