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{
"id": "mp-779545",
"created_at": "2022-09-04T14:41:11.029468Z",
"structure_string": "Na6 Cu2 O4\n1.0\n4.981932 -3.364737 0.000000\n4.981932 3.364737 0.000000\n2.709429 0.000000 5.366572\nNa Cu O\n6 2 4\ndirect\n0.990879 0.250000 0.509121 Na\n0.490879 0.009121 0.750000 Na\n0.750000 0.490879 0.009121 Na\n0.250000 0.509121 0.990879 Na\n0.509121 0.990879 0.250000 Na\n0.009121 0.750000 0.490879 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.368679 0.368679 0.368679 O\n0.868679 0.868679 0.868679 O\n0.631321 0.631321 0.631321 O\n0.131321 0.131321 0.131321 O\n",
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{
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"structure_string": "Mg1 Hg1 O3\n1.0\n3.973459 0.000000 0.000000\n0.000000 3.973459 0.000000\n0.000000 0.000000 3.973459\nMg Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-556436",
"created_at": "2022-09-04T14:43:12.488951Z",
"structure_string": "Sb8 Br4 F60\n1.0\n14.829873 0.000000 0.000000\n0.000000 5.412007 0.000000\n0.000000 0.792245 14.604626\nSb Br F\n8 4 60\ndirect\n0.647171 0.907381 0.151938 Sb\n0.854840 0.620684 0.315605 Sb\n0.352829 0.092619 0.848062 Sb\n0.852829 0.907381 0.651938 Sb\n0.147171 0.092619 0.348062 Sb\n0.354840 0.379316 0.184395 Sb\n0.645160 0.620684 0.815605 Sb\n0.145160 0.379316 0.684395 Sb\n0.653650 0.272383 0.481719 Br\n0.346350 0.727617 0.518281 Br\n0.153650 0.727617 0.018281 Br\n0.846350 0.272383 0.981719 Br\n0.163994 0.375457 0.416400 F\n0.565018 0.468550 0.900682 F\n0.939457 0.793659 0.239706 F\n0.668393 0.898243 0.885014 F\n0.842538 0.183028 0.725007 F\n0.065018 0.531450 0.599318 F\n0.428394 0.590608 0.590150 F\n0.750777 0.462540 0.880446 F\n0.148676 0.647942 0.761525 F\n0.442670 0.950716 0.924502 F\n0.245215 0.937893 0.425083 F\n0.831607 0.898243 0.385014 F\n0.250777 0.537460 0.619554 F\n0.648307 0.547635 0.545584 F\n0.851693 0.547635 0.045584 F\n0.072563 0.263840 0.261202 F\n0.351693 0.452365 0.454416 F\n0.928394 0.409392 0.909850 F\n0.749223 0.462540 0.380446 F\n0.926417 0.143807 0.058320 F\n0.573583 0.143807 0.558320 F\n0.648676 0.352058 0.738475 F\n0.439457 0.206341 0.260294 F\n0.756239 0.769745 0.228795 F\n0.060543 0.206341 0.760294 F\n0.859099 0.000182 0.917591 F\n0.168393 0.101757 0.614986 F\n0.560543 0.793659 0.739706 F\n0.557330 0.049284 0.075498 F\n0.745215 0.062107 0.074917 F\n0.331607 0.101757 0.114986 F\n0.342538 0.816972 0.774993 F\n0.073583 0.856193 0.941680 F\n0.243761 0.230255 0.771205 F\n0.336006 0.375457 0.916400 F\n0.157462 0.816972 0.274993 F\n0.148307 0.452365 0.954416 F\n0.140901 0.999818 0.082409 F\n0.254785 0.937893 0.925083 F\n0.942670 0.049284 0.575498 F\n0.640901 0.000182 0.417591 F\n0.934982 0.468550 0.400682 F\n0.256239 0.230255 0.271205 F\n0.754785 0.062107 0.574917 F\n0.249223 0.537460 0.119554 F\n0.351324 0.647942 0.261525 F\n0.427437 0.263840 0.761202 F\n0.851324 0.352058 0.238475 F\n0.743761 0.769745 0.728795 F\n0.057330 0.950716 0.424502 F\n0.071606 0.590608 0.090150 F\n0.359099 0.999818 0.582409 F\n0.663994 0.624543 0.083600 F\n0.836006 0.624543 0.583600 F\n0.571606 0.409392 0.409850 F\n0.434982 0.531450 0.099318 F\n0.426417 0.856193 0.441680 F\n0.927437 0.736160 0.738798 F\n0.657462 0.183028 0.225007 F\n0.572563 0.736160 0.238798 F\n",
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"density": 3.4475621738756623,
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"volume": 1172.1581765582405,
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"formula_full": "Sb8 Br4 F60",
"formula_reduced": "Sb2BrF15",
"formula_anonymous": "AB2C15",
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"spacegroup": 14
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{
"id": "mp-1025288",
"created_at": "2022-09-04T14:46:17.405682Z",
"structure_string": "Tb1 Ga5 Co1\n1.0\n4.214727 0.000000 0.000000\n0.000000 4.214727 0.000000\n0.000000 0.000000 6.815148\nTb Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.310891 Ga\n0.000000 0.500000 0.689109 Ga\n0.500000 0.000000 0.310891 Ga\n0.500000 0.000000 0.689109 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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"density_atomic": 0.05782076718336826,
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"formula_full": "Tb1 Ga5 Co1",
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"updated_at": "2021-11-28T01:37:27.488000Z",
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},
{
"id": "mp-8943",
"created_at": "2022-09-04T14:47:28.932674Z",
"structure_string": "Pt2 F8\n1.0\n0.000000 4.740023 4.841684\n2.989935 0.000000 4.841684\n2.989935 4.740023 0.000000\nPt F\n2 8\ndirect\n0.746691 0.253309 0.253309 Pt\n0.996691 0.503309 0.503309 Pt\n0.236537 0.081340 0.491497 F\n0.190626 0.491497 0.081340 F\n0.694351 0.488257 0.533596 F\n0.283796 0.533596 0.488257 F\n0.716404 0.966204 0.555649 F\n0.761743 0.555649 0.966204 F\n0.168660 0.013463 0.059374 F\n0.758503 0.059374 0.013463 F\n",
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"elements": [
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"chemical_system": "F-Pt",
"density": 6.560004129094235,
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"volume": 137.23618378185992,
"volume_molar": 8.264556160995896,
"formula_full": "Pt2 F8",
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"energy": -43.13658983,
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{
"id": "mp-1215417",
"created_at": "2022-09-04T14:44:00.715392Z",
"structure_string": "Zn2 Cu4 Ge2 Se4 S4\n1.0\n6.377599 0.000000 0.000000\n0.000000 6.721651 0.000000\n0.000000 0.000000 7.746315\nZn Cu Ge Se S\n2 4 2 4 4\ndirect\n0.007953 0.143470 0.500000 Zn\n0.507953 0.856530 0.000000 Zn\n0.496094 0.312741 0.747952 Cu\n0.496094 0.312741 0.252048 Cu\n0.996094 0.687259 0.752048 Cu\n0.996094 0.687259 0.247952 Cu\n0.506656 0.840873 0.500000 Ge\n0.006656 0.159127 0.000000 Ge\n0.876041 0.339259 0.751593 Se\n0.876041 0.339259 0.248407 Se\n0.376041 0.660741 0.748407 Se\n0.376041 0.660741 0.251593 Se\n0.868332 0.820816 0.500000 S\n0.368332 0.179184 0.000000 S\n0.381789 0.157812 0.500000 S\n0.881789 0.842188 0.000000 S\n",
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"formula_full": "Zn2 Cu4 Ge2 Se4 S4",
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{
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"structure_string": "Tm3 Ag3 Sn3\n1.0\n3.679330 -6.372787 0.000000\n3.679330 6.372787 0.000000\n0.000000 0.000000 4.476321\nTm Ag Sn\n3 3 3\ndirect\n0.000000 0.430709 0.000000 Tm\n0.569291 0.569291 0.000000 Tm\n0.430709 0.000000 0.000000 Tm\n0.246798 0.246798 0.500000 Ag\n0.753202 0.000000 0.500000 Ag\n0.000000 0.753202 0.500000 Ag\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.666667 0.333333 0.500000 Sn\n",
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{
"id": "mp-1224400",
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{
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"structure_string": "Ac1 H2\n1.0\n0.000000 2.950832 2.950832\n2.950832 0.000000 2.950832\n2.950832 2.950832 0.000000\nAc H\n1 2\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "mp-1110732",
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"structure_string": "Rb3 Dy1 Cl6\n1.0\n0.000000 5.753262 5.753262\n5.753262 0.000000 5.753262\n5.753262 5.753262 0.000000\nRb Dy Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n0.770975 0.229025 0.229025 Cl\n0.229025 0.229025 0.770975 Cl\n0.229025 0.770975 0.770975 Cl\n0.229025 0.770975 0.229025 Cl\n0.770975 0.229025 0.770975 Cl\n0.770975 0.770975 0.229025 Cl\n",
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{
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"structure_string": "Li1 Ce1 Sn1\n1.0\n0.000000 3.369866 3.369866\n3.369866 0.000000 3.369866\n3.369866 3.369866 0.000000\nLi Ce Sn\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
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{
"id": "mp-1404407",
"created_at": "2022-09-04T14:48:24.348410Z",
"structure_string": "Li1 V1 Fe1 P2 H2 O10\n1.0\n5.216535 0.000000 0.000000\n-0.729339 5.250479 0.000000\n-1.945631 -2.851309 6.569425\nLi V Fe P H O\n1 1 1 2 2 10\ndirect\n0.774183 0.409363 0.154859 Li\n0.998737 0.997259 0.504243 V\n0.004344 0.005657 0.995766 Fe\n0.317695 0.643923 0.229434 P\n0.676499 0.355676 0.774099 P\n0.645739 0.939584 0.348631 H\n0.351657 0.035550 0.657197 H\n0.143615 0.971621 0.714589 O\n0.272025 0.808283 0.378560 O\n0.721092 0.658239 0.650243 O\n0.627717 0.749592 0.074748 O\n0.102852 0.664500 0.130208 O\n0.870358 0.331142 0.891369 O\n0.369080 0.239997 0.926220 O\n0.291976 0.341351 0.343425 O\n0.735836 0.197852 0.619927 O\n0.844824 0.048543 0.283943 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1163938124770465,
"density_atomic": 0.09448013629589498,
"volume": 179.93200122784566,
"volume_molar": 6.373975521309291,
"formula_full": "Li1 V1 Fe1 P2 H2 O10",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -73.32382398,
"energy_per_atom": -4.313166116470589,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.13982398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0445788,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.292000Z",
"spacegroup": 1
}
]
}