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{
"id": "mp-777562",
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{
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{
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"structure_string": "B6 Ru14\n1.0\n3.759704 -6.511999 0.000000\n3.759704 6.511999 0.000000\n0.000000 0.000000 4.755570\nB Ru\n6 14\ndirect\n0.189381 0.810619 0.833034 B\n0.378762 0.189381 0.333034 B\n0.810619 0.621238 0.333034 B\n0.189381 0.378762 0.833034 B\n0.621238 0.810619 0.833034 B\n0.810619 0.189381 0.333034 B\n0.121852 0.878148 0.242586 Ru\n0.243703 0.121852 0.742586 Ru\n0.878148 0.756297 0.742586 Ru\n0.121852 0.243703 0.242586 Ru\n0.756297 0.878148 0.242586 Ru\n0.878148 0.121852 0.742586 Ru\n0.333333 0.666667 0.072212 Ru\n0.666667 0.333333 0.572212 Ru\n0.456681 0.543319 0.570975 Ru\n0.913362 0.456681 0.070975 Ru\n0.543319 0.086638 0.070975 Ru\n0.456681 0.913362 0.570975 Ru\n0.086638 0.543319 0.570975 Ru\n0.543319 0.456681 0.070975 Ru\n",
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{
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"structure_string": "Ba4 Y2\n1.0\n4.362039 0.000000 0.000000\n0.000000 4.362039 0.000000\n2.181020 2.181020 16.672511\nBa Y\n4 2\ndirect\n0.137158 0.137158 0.725685 Ba\n0.859772 0.859772 0.280457 Ba\n0.997250 0.997250 0.005500 Ba\n0.261008 0.261008 0.477984 Ba\n0.433171 0.433171 0.133658 Y\n0.561642 0.561642 0.876716 Y\n",
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{
"id": "mp-1522445",
"created_at": "2022-09-04T14:39:45.664697Z",
"structure_string": "K1 Nb4 In1 O12\n1.0\n0.000000 -3.888223 -3.934805\n0.000000 -3.888223 3.934805\n-7.973484 0.000000 0.000000\nK Nb In O\n1 4 1 12\ndirect\n0.978773 0.021227 -0.000000 K\n0.486184 0.009235 0.246791 Nb\n0.486184 0.009235 0.753209 Nb\n0.990765 0.513816 0.753209 Nb\n0.990765 0.513816 0.246791 Nb\n0.522111 0.477889 0.500000 In\n0.208389 0.202152 0.257327 O\n0.797848 0.791611 0.257327 O\n0.797848 0.791611 0.742673 O\n0.208389 0.202152 0.742673 O\n0.319390 0.680610 0.316112 O\n0.710568 0.289432 0.216264 O\n0.710568 0.289432 0.783736 O\n0.319390 0.680610 0.683888 O\n0.464518 0.953203 0.000000 O\n0.529103 0.086587 0.500000 O\n0.046797 0.535482 0.000000 O\n0.913413 0.470897 0.500000 O\n",
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{
"id": "mp-753000",
"created_at": "2022-09-04T14:39:45.667207Z",
"structure_string": "Na2 Sb6 O16\n1.0\n4.863283 0.000000 0.000000\n0.000000 5.769172 0.000000\n0.000000 1.341570 10.603051\nNa Sb O\n2 6 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Sb\n0.025960 0.241480 0.249906 Sb\n0.525960 0.758520 0.250094 Sb\n0.000000 0.500000 0.500000 Sb\n0.474040 0.241480 0.749906 Sb\n0.974040 0.758520 0.750094 Sb\n0.210501 0.294285 0.084298 O\n0.351167 0.764306 0.081414 O\n0.726893 0.482869 0.172176 O\n0.798629 0.998660 0.185302 O\n0.298629 0.001340 0.314698 O\n0.226893 0.517131 0.327824 O\n0.851167 0.235694 0.418586 O\n0.710501 0.705715 0.415702 O\n0.289499 0.294285 0.584298 O\n0.148833 0.764306 0.581414 O\n0.773107 0.482869 0.672176 O\n0.701371 0.998660 0.685302 O\n0.201371 0.001340 0.814698 O\n0.273107 0.517131 0.827824 O\n0.648833 0.235694 0.918586 O\n0.789499 0.705715 0.915702 O\n",
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{
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"structure_string": "V4 Bi4 Pb8 O24\n1.0\n5.802282 0.000000 0.000000\n0.000000 10.091109 0.000000\n0.000000 0.000000 12.390291\nV Bi Pb O\n4 4 8 24\ndirect\n0.250000 0.473388 0.207324 V\n0.750000 0.973388 0.292676 V\n0.750000 0.526612 0.792676 V\n0.250000 0.026612 0.707324 V\n0.750000 0.499456 0.410577 Bi\n0.250000 0.500544 0.589423 Bi\n0.750000 0.000544 0.910577 Bi\n0.250000 0.999456 0.089423 Bi\n0.250000 0.262003 0.874256 Pb\n0.750000 0.737997 0.125744 Pb\n0.750000 0.202641 0.598584 Pb\n0.250000 0.237997 0.374256 Pb\n0.750000 0.297359 0.098584 Pb\n0.250000 0.702641 0.901416 Pb\n0.750000 0.762003 0.625744 Pb\n0.250000 0.797359 0.401416 Pb\n0.750000 0.110660 0.209590 O\n0.250000 0.507346 0.073869 O\n0.992113 0.863893 0.012039 O\n0.492113 0.136107 0.987961 O\n0.007887 0.363893 0.487961 O\n0.492113 0.363893 0.487961 O\n0.507887 0.636107 0.512039 O\n0.992113 0.636107 0.512039 O\n0.987597 0.628659 0.754421 O\n0.487597 0.371341 0.245579 O\n0.487597 0.128659 0.745579 O\n0.250000 0.992654 0.573869 O\n0.012403 0.371341 0.245579 O\n0.750000 0.492654 0.926131 O\n0.987597 0.871341 0.254421 O\n0.250000 0.610660 0.290410 O\n0.750000 0.389340 0.709590 O\n0.250000 0.889340 0.790410 O\n0.512403 0.871341 0.254421 O\n0.750000 0.007346 0.426131 O\n0.512403 0.628659 0.754421 O\n0.012403 0.128659 0.745579 O\n0.007887 0.136107 0.987961 O\n0.507887 0.863893 0.012039 O\n",
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{
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"id": "mp-1201654",
"created_at": "2022-09-04T14:39:45.697092Z",
"structure_string": "Cu6 P6 H6 O24\n1.0\n5.226916 -8.158271 0.000000\n5.226916 8.158271 0.000000\n-7.506670 0.000000 6.126007\nCu P H O\n6 6 6 24\ndirect\n0.080891 0.807696 0.564188 Cu\n0.807696 0.564188 0.080891 Cu\n0.564188 0.080891 0.807696 Cu\n0.919109 0.192304 0.435812 Cu\n0.192304 0.435812 0.919109 Cu\n0.435812 0.919109 0.192304 Cu\n0.686149 0.314856 0.249462 P\n0.314856 0.249462 0.686149 P\n0.249462 0.686149 0.314856 P\n0.313851 0.685144 0.750538 P\n0.685144 0.750538 0.313851 P\n0.750538 0.313851 0.685144 P\n0.440963 0.316228 0.131799 H\n0.316228 0.131799 0.440963 H\n0.131799 0.440963 0.316228 H\n0.559037 0.683772 0.868201 H\n0.683772 0.868201 0.559037 H\n0.868201 0.559037 0.683772 H\n0.870313 0.548761 0.481622 O\n0.548761 0.481622 0.870313 O\n0.481622 0.870313 0.548761 O\n0.129687 0.451239 0.518378 O\n0.451239 0.518378 0.129687 O\n0.518378 0.129687 0.451239 O\n0.456399 0.226446 0.145730 O\n0.226446 0.145730 0.456399 O\n0.145730 0.456399 0.226446 O\n0.543601 0.773554 0.854270 O\n0.773554 0.854270 0.543601 O\n0.854270 0.543601 0.773554 O\n0.671679 0.153521 0.259662 O\n0.153521 0.259662 0.671679 O\n0.259662 0.671679 0.153521 O\n0.328321 0.846479 0.740338 O\n0.846479 0.740338 0.328321 O\n0.740338 0.328321 0.846479 O\n0.722897 0.310361 0.108891 O\n0.310361 0.108891 0.722897 O\n0.108891 0.722897 0.310361 O\n0.277103 0.689639 0.891109 O\n0.689639 0.891109 0.277103 O\n0.891109 0.277103 0.689639 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-O-P",
"density": 3.0421371569043516,
"density_atomic": 0.08038928347244056,
"volume": 522.4576981631966,
"volume_molar": 7.491223332105628,
"formula_full": "Cu6 P6 H6 O24",
"formula_reduced": "CuPHO4",
"formula_anonymous": "ABCD4",
"energy": -275.07911093,
"energy_per_atom": -6.549502641190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.59111093,
"band_gap": 0.7223999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9992599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.488000Z",
"spacegroup": 148
},
{
"id": "mp-1026787",
"created_at": "2022-09-04T14:39:44.057211Z",
"structure_string": "Li1 Mg14 Ga1\n1.0\n6.302517 -0.014063 0.000000\n-3.163437 5.479234 0.000000\n0.000000 0.000000 10.294974\nLi Mg Ga\n1 14 1\ndirect\n0.165580 0.332790 0.125000 Li\n0.168039 0.334019 0.625000 Mg\n0.167644 0.833822 0.625000 Mg\n0.669466 0.331802 0.125000 Mg\n0.665697 0.333114 0.625000 Mg\n0.669466 0.837663 0.125000 Mg\n0.665697 0.832582 0.625000 Mg\n0.329813 0.162703 0.369986 Mg\n0.329813 0.162703 0.880014 Mg\n0.329813 0.667111 0.369986 Mg\n0.329813 0.667111 0.880014 Mg\n0.833773 0.166887 0.374560 Mg\n0.833773 0.166887 0.875440 Mg\n0.836610 0.668305 0.371394 Mg\n0.836610 0.668305 0.878606 Mg\n0.168393 0.834196 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Ga"
],
"chemical_system": "Ga-Li-Mg",
"density": 1.9499214929354338,
"density_atomic": 0.045063062088348003,
"volume": 355.0579844891884,
"volume_molar": 13.363807253473684,
"formula_full": "Li1 Mg14 Ga1",
"formula_reduced": "LiMg14Ga",
"formula_anonymous": "ABC14",
"energy": -27.85723712,
"energy_per_atom": -1.74107732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.85723712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.07e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.081000Z",
"spacegroup": 38
}
]
}