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{
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"results": [
{
"id": "mp-10074",
"created_at": "2022-09-04T14:42:50.783116Z",
"structure_string": "Ge2 Se4\n1.0\n-3.035317 3.035317 4.825271\n3.035317 -3.035317 4.825271\n3.035317 3.035317 -4.825271\nGe Se\n2 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.375000 0.358921 0.483921 Se\n0.641079 0.125000 0.016079 Se\n0.108921 0.625000 0.983921 Se\n0.875000 0.891079 0.516079 Se\n",
"nsites": 6,
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"elements": [
"Ge",
"Se"
],
"chemical_system": "Ge-Se",
"density": 4.305992283547147,
"density_atomic": 0.03374127123346121,
"volume": 177.8237683602686,
"volume_molar": 17.847996058986197,
"formula_full": "Ge2 Se4",
"formula_reduced": "GeSe2",
"formula_anonymous": "AB2",
"energy": -26.63067358,
"energy_per_atom": -4.438445596666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:54.254000Z",
"spacegroup": 122
},
{
"id": "mp-1518369",
"created_at": "2022-09-04T14:42:47.286210Z",
"structure_string": "Na1 La1 Hf2 O6\n1.0\n0.000000 -4.106918 -4.106918\n4.106918 0.000000 -4.106918\n4.106918 -4.106918 0.000000\nNa La Hf O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 -0.000000 -0.000000 La\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n-0.000000 -0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"La",
"Hf",
"O"
],
"chemical_system": "Hf-La-Na-O",
"density": 7.369796035280766,
"density_atomic": 0.07218083625430888,
"volume": 138.54092746678373,
"volume_molar": 8.343129662259217,
"formula_full": "Na1 La1 Hf2 O6",
"formula_reduced": "NaLaHf2O6",
"formula_anonymous": "ABC2D6",
"energy": -91.8057724,
"energy_per_atom": -9.18057724,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -87.6837724,
"band_gap": 2.5748,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.647000Z",
"spacegroup": 225
},
{
"id": "mp-24069",
"created_at": "2022-09-04T14:42:45.340925Z",
"structure_string": "Mn2 H4 S4 O16\n1.0\n5.139106 0.013227 -0.000006\n-1.313927 7.599951 -0.000013\n-0.000009 -0.000016 8.461513\nMn H S O\n2 4 4 16\ndirect\n0.000066 0.000096 0.000050 Mn\n0.500286 0.500118 0.499893 Mn\n0.220498 0.656326 0.018093 H\n0.279487 0.843664 0.518086 H\n0.779490 0.343664 0.981920 H\n0.720499 0.156328 0.481912 H\n0.439473 0.777739 0.821894 S\n0.060466 0.722237 0.321905 S\n0.560496 0.222238 0.178108 S\n0.939451 0.277743 0.678108 S\n0.285876 0.615253 0.914962 O\n0.214109 0.884738 0.414961 O\n0.785876 0.115251 0.585042 O\n0.714117 0.384741 0.085043 O\n0.806276 0.429128 0.651532 O\n0.693704 0.070869 0.151546 O\n0.193676 0.570875 0.348448 O\n0.306304 0.929120 0.848455 O\n0.213662 0.306890 0.624799 O\n0.286269 0.193066 0.124776 O\n0.786240 0.693048 0.375241 O\n0.713692 0.806907 0.875216 O\n0.915796 0.219600 0.844812 O\n0.584200 0.280383 0.344807 O\n0.084203 0.780378 0.155197 O\n0.415787 0.719600 0.655196 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.501939617550583,
"density_atomic": 0.07863823321866947,
"volume": 330.62797745851884,
"volume_molar": 7.658031613266568,
"formula_full": "Mn2 H4 S4 O16",
"formula_reduced": "MnH2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -174.05178769,
"energy_per_atom": -6.694299526538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -159.72378769,
"band_gap": 3.804,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.996000Z",
"spacegroup": 14
},
{
"id": "mp-19132",
"created_at": "2022-09-04T14:42:45.344959Z",
"structure_string": "Hg2 W2 O8\n1.0\n3.108479 5.805171 0.000000\n-3.108479 5.805171 0.000000\n0.000000 2.122236 4.828275\nHg W O\n2 2 8\ndirect\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.819301 0.180699 0.750000 W\n0.180699 0.819301 0.250000 W\n0.476048 0.757621 0.024256 O\n0.242379 0.523952 0.475744 O\n0.523952 0.242379 0.975744 O\n0.757621 0.476048 0.524256 O\n0.003078 0.187545 0.972889 O\n0.812455 0.996922 0.527111 O\n0.996922 0.812455 0.027111 O\n0.187545 0.003078 0.472889 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hg",
"W",
"O"
],
"chemical_system": "Hg-O-W",
"density": 8.546464237343693,
"density_atomic": 0.06886464257156699,
"volume": 174.254879599921,
"volume_molar": 8.744895108896472,
"formula_full": "Hg2 W2 O8",
"formula_reduced": "HgWO4",
"formula_anonymous": "ABC4",
"energy": -85.89461503,
"energy_per_atom": -7.157884585833333,
"energy_above_hull": null,
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"energy_uncorrected": -71.52261503,
"band_gap": 2.2876,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.003000Z",
"spacegroup": 15
},
{
"id": "mp-755754",
"created_at": "2022-09-04T14:42:48.220814Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n0.131868 6.771745 5.074220\n0.131695 -6.771890 5.074419\n8.682680 0.000107 0.253556\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.628235 0.631214 0.245447 Na\n0.128266 0.131218 0.245477 Na\n0.618767 0.121746 0.754575 Na\n0.118786 0.621775 0.754563 Na\n0.512731 0.249634 0.103368 Li\n0.012719 0.749629 0.103318 Li\n0.500365 0.737249 0.896676 Li\n0.000350 0.237249 0.896688 Li\n0.352345 0.889617 0.278663 Li\n0.852357 0.389648 0.278572 Li\n0.860322 0.897611 0.721316 Li\n0.360422 0.397701 0.721412 Li\n0.260584 0.518977 0.350904 Mn\n0.731085 0.489360 0.648984 Mn\n0.760653 0.019013 0.350873 Mn\n0.231189 0.989529 0.649058 Mn\n0.482403 0.237208 0.410075 P\n0.982436 0.737238 0.410062 P\n0.512809 0.767603 0.589926 P\n0.012786 0.267555 0.589949 P\n0.741094 0.976351 0.038940 C\n0.241120 0.476374 0.038967 C\n0.273621 0.008872 0.961094 C\n0.773606 0.508843 0.961025 C\n0.322795 0.040478 0.100038 O\n0.822787 0.540520 0.099954 O\n0.709509 0.927200 0.899988 O\n0.209500 0.427195 0.900033 O\n0.867506 0.098282 0.066552 O\n0.367543 0.598302 0.066540 O\n0.151694 0.882475 0.933493 O\n0.651670 0.382414 0.933499 O\n0.641035 0.900989 0.152963 O\n0.141070 0.401025 0.153013 O\n0.349002 0.108940 0.847073 O\n0.848961 0.608840 0.846953 O\n0.428080 0.365798 0.308689 O\n0.928134 0.865833 0.308652 O\n0.384167 0.821828 0.691359 O\n0.884121 0.321792 0.691334 O\n0.631465 0.207303 0.316863 O\n0.131506 0.707335 0.316853 O\n0.542807 0.618569 0.683115 O\n0.042732 0.118510 0.683143 O\n0.339765 0.072785 0.426410 O\n0.839791 0.572802 0.426323 O\n0.677184 0.910307 0.573559 O\n0.177180 0.410233 0.573644 O\n0.454578 0.724098 0.424992 O\n0.954601 0.224092 0.424991 O\n0.525857 0.295395 0.575036 O\n0.025905 0.795447 0.575010 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7491562801030676,
"density_atomic": 0.08720994072728924,
"volume": 596.2623018241366,
"volume_molar": 6.905337522051067,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -379.18279434,
"energy_per_atom": -7.291976814230769,
"energy_above_hull": null,
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"energy_uncorrected": -353.27479434,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.269000Z",
"spacegroup": 4
},
{
"id": "mp-866716",
"created_at": "2022-09-04T14:42:49.216479Z",
"structure_string": "Rb4 Li4 H48 Se12 N16\n1.0\n3.064134 9.813760 0.000000\n-3.064134 9.813760 0.000000\n0.000000 7.625391 18.919197\nRb Li H Se N\n4 4 48 12 16\ndirect\n0.828829 0.798342 0.762712 Rb\n0.201658 0.171171 0.737288 Rb\n0.171171 0.201658 0.237288 Rb\n0.798342 0.828829 0.262712 Rb\n0.006918 0.196732 0.049452 Li\n0.803268 0.993082 0.450548 Li\n0.993082 0.803268 0.950548 Li\n0.196732 0.006918 0.549452 Li\n0.128632 0.838444 0.665987 H\n0.161556 0.871368 0.834013 H\n0.871368 0.161556 0.334013 H\n0.838444 0.128632 0.165987 H\n0.007898 0.063733 0.688128 H\n0.936267 0.992102 0.811872 H\n0.992102 0.936267 0.311872 H\n0.063733 0.007898 0.188128 H\n0.345414 0.083933 0.073724 H\n0.916067 0.654586 0.426276 H\n0.654586 0.916067 0.926276 H\n0.083933 0.345414 0.573724 H\n0.243978 0.244040 0.997549 H\n0.755960 0.756022 0.502451 H\n0.756022 0.755960 0.002451 H\n0.244040 0.243978 0.497549 H\n0.646967 0.599539 0.565196 H\n0.400461 0.353033 0.934804 H\n0.353033 0.400461 0.434804 H\n0.599539 0.646967 0.065196 H\n0.086735 0.363469 0.071728 H\n0.636531 0.913265 0.428272 H\n0.913265 0.636531 0.928272 H\n0.363469 0.086735 0.571728 H\n0.988213 0.192605 0.923420 H\n0.807395 0.011787 0.576580 H\n0.011787 0.807395 0.076580 H\n0.192605 0.988213 0.423420 H\n0.862825 0.102987 0.648616 H\n0.897013 0.137175 0.851384 H\n0.137175 0.897013 0.351384 H\n0.102987 0.862825 0.148616 H\n0.159406 0.926046 0.957729 H\n0.073954 0.840594 0.542271 H\n0.840594 0.073954 0.042271 H\n0.926046 0.159406 0.457729 H\n0.544893 0.534714 0.564798 H\n0.465286 0.455107 0.935202 H\n0.455107 0.465286 0.435202 H\n0.534714 0.544893 0.064798 H\n0.258642 0.004745 0.925063 H\n0.995255 0.741358 0.574937 H\n0.741358 0.995255 0.074937 H\n0.004745 0.258642 0.425063 H\n0.626335 0.597102 0.489780 H\n0.402898 0.373665 0.010220 H\n0.373665 0.402898 0.510220 H\n0.597102 0.626335 0.989780 H\n0.419157 0.387335 0.771699 Se\n0.612665 0.580843 0.728301 Se\n0.580843 0.612665 0.228301 Se\n0.387335 0.419157 0.271699 Se\n0.291228 0.269207 0.856889 Se\n0.730793 0.708772 0.643111 Se\n0.708772 0.730793 0.143111 Se\n0.269207 0.291228 0.356889 Se\n0.422788 0.364209 0.658619 Se\n0.635791 0.577212 0.841381 Se\n0.577212 0.635791 0.341381 Se\n0.364209 0.422788 0.158619 Se\n0.025463 0.007263 0.649315 N\n0.992737 0.974537 0.850685 N\n0.974537 0.992737 0.350685 N\n0.007263 0.025463 0.149315 N\n0.197318 0.218009 0.049150 N\n0.781991 0.802682 0.450850 N\n0.802682 0.781991 0.950850 N\n0.218009 0.197318 0.549150 N\n0.118694 0.058362 0.955337 N\n0.941638 0.881306 0.544663 N\n0.881306 0.941638 0.044663 N\n0.058362 0.118694 0.455337 N\n0.542793 0.643073 0.539757 N\n0.356927 0.457207 0.960243 N\n0.457207 0.356927 0.460243 N\n0.643073 0.542793 0.039757 N\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Rb",
"Li",
"H",
"Se",
"N"
],
"chemical_system": "H-Li-N-Rb-Se",
"density": 2.319919736754089,
"density_atomic": 0.07382499126363362,
"volume": 1137.8260743713574,
"volume_molar": 8.157319976503027,
"formula_full": "Rb4 Li4 H48 Se12 N16",
"formula_reduced": "RbLiH12Se3N4",
"formula_anonymous": "ABC3D4E12",
"energy": -399.55305405,
"energy_per_atom": -4.7565839767857145,
"energy_above_hull": null,
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"energy_uncorrected": -388.11305405,
"band_gap": 0.8006,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.387000Z",
"spacegroup": 15
},
{
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"updated_at": "2021-11-28T01:35:51.827000Z",
"spacegroup": 206
},
{
"id": "mp-1033867",
"created_at": "2022-09-04T14:42:50.759137Z",
"structure_string": "Ba1 Mg14 Cd1 O16\n1.0\n8.795385 0.000000 -0.000000\n0.000000 8.883527 0.000000\n-0.000000 0.000000 4.556682\nBa Mg Cd O\n1 14 1 16\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n-0.000000 0.261265 0.500000 Mg\n-0.000000 0.738735 0.500000 Mg\n0.500000 0.252121 0.500000 Mg\n0.500000 0.747879 0.500000 Mg\n0.264715 0.000000 0.500000 Mg\n0.256992 0.500000 0.500000 Mg\n0.735285 0.000000 0.500000 Mg\n0.743008 0.500000 0.500000 Mg\n0.262575 0.257130 0.000000 Mg\n0.262575 0.742870 0.000000 Mg\n0.737425 0.257130 -0.000000 Mg\n0.737425 0.742870 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Cd\n0.281357 -0.000000 0.000000 O\n0.271340 0.500000 -0.000000 O\n0.718643 0.000000 -0.000000 O\n0.728660 0.500000 0.000000 O\n0.250933 0.251134 0.500000 O\n0.250933 0.748866 0.500000 O\n0.749067 0.251134 0.500000 O\n0.749067 0.748866 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.267285 -0.000000 O\n-0.000000 0.732715 -0.000000 O\n0.500000 0.254282 -0.000000 O\n0.500000 0.745718 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Cd",
"O"
],
"chemical_system": "Ba-Cd-Mg-O",
"density": 3.9457506494393617,
"density_atomic": 0.08987956789704318,
"volume": 356.03197421527346,
"volume_molar": 6.700233324328336,
"formula_full": "Ba1 Mg14 Cd1 O16",
"formula_reduced": "BaMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -191.35786924,
"energy_per_atom": -5.97993341375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.36586924,
"band_gap": 5.8483,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.426000Z",
"spacegroup": 47
}
]
}