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{
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"results": [
{
"id": "mp-1224282",
"created_at": "2022-09-04T14:48:15.261310Z",
"structure_string": "Hf1 Se1 S1\n1.0\n-1.856736 -3.216025 -0.000036\n-3.713532 0.000035 -0.000039\n-0.000104 -0.000053 -6.541794\nHf Se S\n1 1 1\ndirect\n0.000005 0.000005 0.012203 Hf\n0.333342 0.333341 0.763417 Se\n0.666653 0.666654 0.224380 S\n",
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{
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"created_at": "2022-09-04T14:48:15.280329Z",
"structure_string": "Mg8 Si8 O24\n1.0\n8.896421 0.000000 0.000000\n0.000000 5.228710 0.000000\n0.000000 0.647749 9.384384\nMg Si O\n8 8 24\ndirect\n0.598958 0.250000 0.000000 Mg\n0.401042 0.750000 0.000000 Mg\n0.237785 0.250000 0.000000 Mg\n0.762215 0.750000 0.000000 Mg\n0.099029 0.250000 0.500000 Mg\n0.900971 0.750000 0.500000 Mg\n0.734706 0.250000 0.500000 Mg\n0.265294 0.750000 0.500000 Mg\n0.589923 0.635883 0.705358 Si\n0.589923 0.864117 0.294642 Si\n0.410077 0.364117 0.294642 Si\n0.410077 0.135883 0.705358 Si\n0.910340 0.060440 0.791108 Si\n0.910340 0.439560 0.208892 Si\n0.089660 0.939560 0.208892 Si\n0.089660 0.560440 0.791108 Si\n0.591966 0.603401 0.879739 O\n0.591966 0.896599 0.120261 O\n0.408034 0.396599 0.120261 O\n0.408034 0.103401 0.879739 O\n0.739268 0.552785 0.622223 O\n0.739268 0.947215 0.377777 O\n0.260732 0.447215 0.377777 O\n0.260732 0.052785 0.622223 O\n0.452894 0.440813 0.650827 O\n0.452894 0.059187 0.349173 O\n0.547106 0.559187 0.349173 O\n0.547106 0.940813 0.650827 O\n0.092066 0.575490 0.616926 O\n0.092066 0.924510 0.383074 O\n0.907934 0.424510 0.383074 O\n0.907934 0.075490 0.616926 O\n0.241559 0.588589 0.879471 O\n0.241559 0.911411 0.120529 O\n0.758441 0.411411 0.120529 O\n0.758441 0.088589 0.879471 O\n0.958587 0.758503 0.846145 O\n0.958587 0.741497 0.153855 O\n0.041413 0.241497 0.153855 O\n0.041413 0.258503 0.846145 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.0549792344867863,
"density_atomic": 0.09163140361073638,
"volume": 436.5315647670951,
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"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -303.57393971,
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"updated_at": "2021-11-28T01:38:37.642000Z",
"spacegroup": 13
},
{
"id": "mp-1246769",
"created_at": "2022-09-04T14:48:15.292866Z",
"structure_string": "Mg2 Mn2 Mo2 S8\n1.0\n6.440301 0.000976 3.720096\n2.135811 6.010784 3.740695\n0.025771 0.043462 7.395592\nMg Mn Mo S\n2 2 2 8\ndirect\n0.880097 0.869825 0.869880 Mg\n0.119925 0.130162 0.130112 Mg\n0.500027 0.499982 0.999999 Mn\n0.499920 0.000030 0.500027 Mn\n0.500013 0.499996 0.499996 Mo\n0.999997 0.500001 0.500000 Mo\n0.739704 0.736772 0.736803 S\n0.257093 0.264522 0.721249 S\n0.257122 0.721226 0.264496 S\n0.713262 0.263258 0.263202 S\n0.742881 0.278762 0.735499 S\n0.286748 0.736747 0.736778 S\n0.260305 0.263222 0.263200 S\n0.742910 0.735489 0.278759 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"S"
],
"chemical_system": "Mg-Mn-Mo-S",
"density": 3.5360010915715687,
"density_atomic": 0.049122916677235236,
"volume": 284.9993637793894,
"volume_molar": 12.25933060849949,
"formula_full": "Mg2 Mn2 Mo2 S8",
"formula_reduced": "MgMnMoS4",
"formula_anonymous": "ABCD4",
"energy": -89.85363191,
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"updated_at": "2021-11-28T01:40:09.624000Z",
"spacegroup": 74
},
{
"id": "mp-1222431",
"created_at": "2022-09-04T14:48:15.216535Z",
"structure_string": "Lu1 Cr2 Fe10\n1.0\n0.000000 0.000000 4.670434\n-4.196651 4.150568 2.335216\n-4.196651 -4.150568 -2.335216\nLu Cr Fe\n1 2 10\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.367629 0.367629 Cr\n0.000000 0.632371 0.632371 Cr\n0.722733 0.777267 0.222733 Fe\n0.277267 0.222733 0.777267 Fe\n0.500000 0.773886 0.773886 Fe\n0.500000 0.226114 0.226114 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641602 0.358398 0.641602 Fe\n0.358398 0.641602 0.358398 Fe\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Cr-Fe-Lu",
"density": 8.546517827304912,
"density_atomic": 0.0798998069237425,
"volume": 162.70377239343497,
"volume_molar": 7.537115534894365,
"formula_full": "Lu1 Cr2 Fe10",
"formula_reduced": "Lu(CrFe5)2",
"formula_anonymous": "AB2C10",
"energy": -108.66225577,
"energy_per_atom": -8.35863505923077,
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"updated_at": "2021-11-28T01:38:51.957000Z",
"spacegroup": 71
},
{
"id": "mp-1520867",
"created_at": "2022-09-04T14:48:15.219156Z",
"structure_string": "Na1 Gd1 Mg1 Fe1 O6\n1.0\n-3.262947 -0.000000 4.714704\n1.974142 -2.772874 4.746445\n1.974142 2.772874 4.746445\nNa Gd Mg Fe O\n1 1 1 1 6\ndirect\n0.958085 0.664993 0.664993 Na\n0.412875 0.143392 0.143392 Gd\n0.780926 0.405863 0.405863 Mg\n0.282076 0.823025 0.823025 Fe\n0.479814 0.364726 0.364726 O\n0.606396 0.625413 0.625413 O\n0.414378 0.134820 0.737945 O\n0.075536 0.054573 0.545251 O\n0.075536 0.545251 0.054573 O\n0.414378 0.737945 0.134820 O\n",
"nsites": 10,
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"elements": [
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"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Gd-Mg-Na-O",
"density": 4.3037551728559125,
"density_atomic": 0.07272397665946001,
"volume": 137.50623191064443,
"volume_molar": 8.280818839431046,
"formula_full": "Na1 Gd1 Mg1 Fe1 O6",
"formula_reduced": "NaGdMgFeO6",
"formula_anonymous": "ABCDE6",
"energy": -75.74557105,
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"updated_at": "2021-11-28T01:40:11.173000Z",
"spacegroup": 8
},
{
"id": "mp-999389",
"created_at": "2022-09-04T14:48:15.225631Z",
"structure_string": "Nb1 Fe3\n1.0\n2.958791 2.958791 0.000000\n2.958791 0.000000 -2.958791\n0.000000 2.958791 -2.958791\nNb Fe\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Fe-Nb",
"density": 8.348072703157365,
"density_atomic": 0.07721241365024364,
"volume": 51.805141309520224,
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"formula_full": "Nb1 Fe3",
"formula_reduced": "NbFe3",
"formula_anonymous": "AB3",
"energy": -35.70557683,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:40.346000Z",
"spacegroup": 225
},
{
"id": "mp-779755",
"created_at": "2022-09-04T14:48:15.229938Z",
"structure_string": "Li10 Mn14 Fe6 O40\n1.0\n4.228663 -4.264184 0.014356\n-4.222841 0.020268 -4.178004\n12.554263 16.965090 -12.499937\nLi Mn Fe O\n10 14 6 40\ndirect\n0.845923 0.676130 0.027018 Li\n0.957823 0.732736 0.171311 Li\n0.647120 0.070261 0.227257 Li\n0.264960 0.884152 0.623940 Li\n0.464479 0.484549 0.426741 Li\n0.742118 0.125370 0.373224 Li\n0.538546 0.512638 0.577225 Li\n0.335779 0.915417 0.776978 Li\n0.050928 0.288192 0.824016 Li\n0.155826 0.316997 0.973248 Li\n0.403757 0.702725 0.100092 Mn\n0.403547 0.202151 0.099491 Mn\n0.197392 0.599426 0.299390 Mn\n0.699699 0.600572 0.300175 Mn\n0.903403 0.203107 0.099649 Mn\n0.197853 0.099718 0.299297 Mn\n0.001775 0.000174 0.500629 Mn\n0.099490 0.799225 0.899128 Mn\n0.502193 0.000888 0.501320 Mn\n0.298019 0.398915 0.700363 Mn\n0.600441 0.801107 0.899771 Mn\n0.799563 0.400956 0.700960 Mn\n0.687125 0.599544 0.800306 Mn\n0.903550 0.200381 0.600653 Mn\n0.106638 0.805192 0.400600 Fe\n0.501699 0.995668 0.999457 Fe\n0.303101 0.402255 0.199646 Fe\n0.002544 0.502423 0.500150 Fe\n0.798584 0.900033 0.700584 Fe\n0.599812 0.298583 0.900589 Fe\n0.238112 0.865284 0.054221 O\n0.683963 0.866127 0.055913 O\n0.981868 0.765118 0.255447 O\n0.239942 0.369614 0.056033 O\n0.122991 0.539112 0.144551 O\n0.567453 0.535349 0.145486 O\n0.358753 0.933659 0.343911 O\n0.122519 0.085058 0.143409 O\n0.491195 0.718005 0.255513 O\n0.683842 0.318092 0.055019 O\n0.038645 0.266532 0.253528 O\n0.483786 0.265137 0.254950 O\n0.298598 0.674545 0.454683 O\n0.209861 0.860860 0.542693 O\n0.567680 0.036855 0.143898 O\n0.412996 0.433929 0.343275 O\n0.917589 0.937990 0.344803 O\n0.909270 0.483967 0.344896 O\n0.703126 0.883284 0.550458 O\n0.156604 0.318260 0.549828 O\n0.840683 0.679231 0.453509 O\n0.110007 0.517624 0.649385 O\n0.310416 0.128429 0.455068 O\n0.088674 0.071826 0.652522 O\n0.504400 0.725319 0.747955 O\n0.792970 0.140555 0.458817 O\n0.717720 0.326313 0.550348 O\n0.593290 0.536398 0.659759 O\n0.404580 0.940363 0.857769 O\n0.325913 0.672700 0.944843 O\n0.486708 0.281811 0.751894 O\n0.949842 0.724140 0.751241 O\n0.646594 0.078568 0.650998 O\n0.866673 0.917453 0.850709 O\n0.435882 0.478079 0.851542 O\n0.878990 0.478179 0.850106 O\n0.004808 0.263371 0.741608 O\n0.797199 0.660423 0.941819 O\n0.307162 0.121069 0.945851 O\n0.770717 0.126883 0.946596 O\n",
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"elements": [
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],
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"density": 4.034881375093477,
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"volume": 746.3750457315004,
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"formula_full": "Li10 Mn14 Fe6 O40",
"formula_reduced": "Li5Mn7Fe3O20",
"formula_anonymous": "A3B5C7D20",
"energy": -535.39076621,
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{
"id": "mp-1096226",
"created_at": "2022-09-04T14:48:15.244882Z",
"structure_string": "Y2 Tc1 Pb1\n1.0\n-5.365884 6.620599 8.942662\n5.365884 -6.620599 8.942662\n5.365884 6.620599 -8.942662\nY Tc Pb\n2 1 1\ndirect\n0.000000 0.223263 0.223263 Y\n0.000000 0.776737 0.776737 Y\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.6311627746366772,
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"volume": 1270.7653710036639,
"volume_molar": 191.31819842794215,
"formula_full": "Y2 Tc1 Pb1",
"formula_reduced": "Y2TcPb",
"formula_anonymous": "ABC2",
"energy": -17.41355211,
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"updated_at": "2021-11-28T01:38:41.773000Z",
"spacegroup": 71
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{
"id": "mp-1205557",
"created_at": "2022-09-04T14:48:15.266010Z",
"structure_string": "Ba2 U1 Ti1 O6\n1.0\n0.000000 4.229887 4.229887\n4.229887 0.000000 4.229887\n4.229887 4.229887 0.000000\nBa U Ti O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ti\n0.758652 0.241348 0.241348 O\n0.241348 0.758652 0.758652 O\n0.241348 0.758652 0.241348 O\n0.758652 0.241348 0.758652 O\n0.241348 0.241348 0.758652 O\n0.758652 0.758652 0.241348 O\n",
"nsites": 10,
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"elements": [
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"volume": 151.3618029378743,
"volume_molar": 9.115220829792607,
"formula_full": "Ba2 U1 Ti1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -87.79798721999998,
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{
"id": "mp-1214796",
"created_at": "2022-09-04T14:48:15.272017Z",
"structure_string": "Cs4 Sb2 F10\n1.0\n3.399737 -7.539014 0.000000\n3.399737 7.539014 0.000000\n0.000000 0.000000 7.183700\nCs Sb F\n4 2 10\ndirect\n0.246021 0.753979 0.250000 Cs\n0.753979 0.246021 0.750000 Cs\n0.565570 0.434430 0.250000 Cs\n0.434430 0.565570 0.750000 Cs\n0.904965 0.095035 0.250000 Sb\n0.095035 0.904965 0.750000 Sb\n0.103477 0.338007 0.046082 F\n0.896523 0.661993 0.953918 F\n0.896523 0.661993 0.546082 F\n0.661993 0.896523 0.453918 F\n0.103477 0.338007 0.453918 F\n0.338007 0.103477 0.546082 F\n0.338007 0.103477 0.953918 F\n0.661993 0.896523 0.046082 F\n0.772288 0.227712 0.250000 F\n0.227712 0.772288 0.750000 F\n",
"nsites": 16,
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"volume": 368.24601401241745,
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"formula_full": "Cs4 Sb2 F10",
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"energy": -77.6798395,
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{
"id": "mp-625656",
"created_at": "2022-09-04T14:48:15.341632Z",
"structure_string": "Mn1 H2 O2\n1.0\n1.803382 -3.123548 0.000000\n1.803382 3.123548 0.000000\n0.000000 0.000000 4.467537\nMn H O\n1 2 2\ndirect\n0.333333 0.666667 0.977243 Mn\n0.000000 0.000000 0.017037 H\n0.666667 0.333333 0.425462 H\n0.000000 0.000000 0.795794 O\n0.666667 0.333333 0.206939 O\n",
"nsites": 5,
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"elements": [
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"O"
],
"chemical_system": "H-Mn-O",
"density": 2.9347714528407156,
"density_atomic": 0.09934269463664049,
"volume": 50.33082722678487,
"volume_molar": 6.061986522538779,
"formula_full": "Mn1 H2 O2",
"formula_reduced": "Mn(HO)2",
"formula_anonymous": "AB2C2",
"energy": -32.58539842,
"energy_per_atom": -6.517079684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.54339842,
"band_gap": 1.734,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.569000Z",
"spacegroup": 156
},
{
"id": "mp-626143",
"created_at": "2022-09-04T14:48:15.391362Z",
"structure_string": "Mg1 H2 O2\n1.0\n1.585117 2.757685 0.000000\n-1.585117 2.757685 0.000000\n0.000000 0.421957 4.872083\nMg H O\n1 2 2\ndirect\n0.030475 0.969525 0.000000 Mg\n0.807008 0.587576 0.592471 H\n0.412424 0.192992 0.407529 H\n0.716138 0.658660 0.784642 O\n0.341340 0.283862 0.215358 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"H",
"O"
],
"chemical_system": "H-Mg-O",
"density": 2.2735974596783657,
"density_atomic": 0.1173868232686906,
"volume": 42.594218505728996,
"volume_molar": 5.130167588073937,
"formula_full": "Mg1 H2 O2",
"formula_reduced": "Mg(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.28231701,
"energy_per_atom": -5.656463402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.90831701,
"band_gap": 4.2054,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.085000Z",
"spacegroup": 5
}
]
}