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{
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{
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"spacegroup": 216
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{
"id": "mp-1205586",
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"structure_string": "Zr3 Mn1 F6\n1.0\n-3.370201 -5.066970 -0.035242\n-3.729923 5.881833 2.507809\n2.712469 -1.005583 -6.834831\nZr Mn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.902338 0.269073 0.081751 F\n0.097662 0.730927 0.918249 F\n0.886753 0.815248 0.624882 F\n0.113247 0.184752 0.375118 F\n0.615258 0.723106 0.910159 F\n0.384742 0.276894 0.089841 F\n",
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"volume": 222.12458293235804,
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"formula_full": "Zr3 Mn1 F6",
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"spacegroup": 2
},
{
"id": "mp-21143",
"created_at": "2022-09-04T14:42:38.445122Z",
"structure_string": "Ce1 P1\n1.0\n3.503340 0.000000 0.000000\n0.000000 3.503340 0.000000\n0.000000 0.000000 3.503340\nCe P\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 P\n",
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"density": 6.607333931302155,
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},
{
"id": "mp-1224203",
"created_at": "2022-09-04T14:42:37.821367Z",
"structure_string": "K8 B4 As8 H4 O32\n1.0\n7.336934 0.000000 0.000000\n0.000000 7.336934 0.000000\n0.000000 0.000000 15.737440\nK B As H O\n8 4 8 4 32\ndirect\n0.116626 0.542031 0.676269 K\n0.883374 0.457969 0.176269 K\n0.042031 0.383374 0.426269 K\n0.957969 0.616626 0.926269 K\n0.464158 0.880466 0.824935 K\n0.535842 0.119535 0.324935 K\n0.380466 0.035842 0.574935 K\n0.619534 0.964158 0.074935 K\n0.709226 0.288166 0.750578 B\n0.290774 0.711834 0.250578 B\n0.788166 0.790774 0.500578 B\n0.211834 0.209226 0.000578 B\n0.611335 0.565125 0.627038 As\n0.388665 0.434875 0.127038 As\n0.065125 0.888665 0.377038 As\n0.934875 0.111335 0.877038 As\n0.435489 0.394484 0.875211 As\n0.564511 0.605516 0.375211 As\n0.894484 0.064511 0.625211 As\n0.105516 0.935489 0.125211 As\n0.461985 0.437048 0.510186 H\n0.538015 0.562952 0.010186 H\n0.937048 0.038015 0.260186 H\n0.062952 0.961985 0.760186 H\n0.735602 0.471504 0.710472 O\n0.264398 0.528496 0.210472 O\n0.971504 0.764398 0.460472 O\n0.028496 0.235602 0.960472 O\n0.529638 0.265406 0.791781 O\n0.470362 0.734594 0.291781 O\n0.765406 0.970362 0.541781 O\n0.234594 0.029638 0.041781 O\n0.468978 0.727619 0.660128 O\n0.531022 0.272381 0.160128 O\n0.227619 0.031022 0.410128 O\n0.772381 0.968978 0.910128 O\n0.266890 0.527204 0.838165 O\n0.733110 0.472796 0.338165 O\n0.027204 0.233110 0.588165 O\n0.972796 0.766890 0.088165 O\n0.789409 0.633580 0.560489 O\n0.210591 0.366420 0.060489 O\n0.133580 0.710591 0.310489 O\n0.866420 0.289409 0.810489 O\n0.364738 0.210089 0.939600 O\n0.635262 0.789911 0.439600 O\n0.710089 0.135262 0.689600 O\n0.289911 0.864738 0.189600 O\n0.502431 0.388113 0.573065 O\n0.497569 0.611887 0.073065 O\n0.888113 0.997569 0.323065 O\n0.111887 0.002431 0.823065 O\n0.598799 0.511662 0.930183 O\n0.401201 0.488338 0.430183 O\n0.011662 0.901201 0.680183 O\n0.988338 0.098799 0.180183 O\n",
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"elements": [
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"volume": 847.1558458530715,
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"formula_full": "K8 B4 As8 H4 O32",
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"energy": -359.38595894,
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{
"id": "mp-1047763",
"created_at": "2022-09-04T14:42:37.829412Z",
"structure_string": "Mg2 Sb4 O8\n1.0\n-3.144247 3.522423 4.598926\n3.144247 -3.522423 4.598926\n3.144247 3.522423 -4.598926\nMg Sb O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.604575 0.854575 0.750000 Sb\n0.395425 0.145425 0.250000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.804633 0.257672 0.546960 O\n0.245385 0.749218 0.003833 O\n0.210712 0.257672 0.953040 O\n0.245385 0.241552 0.496167 O\n0.754615 0.758448 0.503833 O\n0.754615 0.250782 0.996167 O\n0.789288 0.742328 0.046960 O\n0.195367 0.742328 0.453040 O\n",
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{
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"structure_string": "In2 Sb2\n1.0\n2.340349 -4.053604 0.000000\n2.340349 4.053604 0.000000\n0.000000 0.000000 7.713222\nIn Sb\n2 2\ndirect\n0.666667 0.333333 0.487906 In\n0.333333 0.666667 0.987906 In\n0.666667 0.333333 0.862094 Sb\n0.333333 0.666667 0.362094 Sb\n",
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{
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"structure_string": "Ca2 Ti6 N2 O11\n1.0\n1.886991 7.505383 0.000000\n-1.886991 7.505383 0.000000\n0.000000 1.578004 9.306656\nCa Ti N O\n2 6 2 11\ndirect\n0.553015 0.553015 0.253523 Ca\n0.463556 0.463556 0.772452 Ca\n0.122357 0.122357 0.923534 Ti\n0.162890 0.162890 0.562881 Ti\n0.238215 0.238215 0.249807 Ti\n0.772848 0.772848 0.762652 Ti\n0.836745 0.836745 0.432562 Ti\n0.888730 0.888730 0.106960 Ti\n0.293970 0.293970 0.418673 N\n0.936807 0.936807 0.279236 N\n0.061103 0.061103 0.700438 O\n0.119637 0.119637 0.387677 O\n0.145584 0.145584 0.106923 O\n0.641710 0.641710 0.886434 O\n0.697504 0.697504 0.575072 O\n0.753327 0.753327 0.232156 O\n0.238637 0.238637 0.757676 O\n0.355263 0.355263 0.107406 O\n0.843142 0.843142 0.894523 O\n0.876577 0.876577 0.610856 O\n0.998384 0.998384 0.978557 O\n",
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{
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"structure_string": "Li8 V4 P4 O24\n1.0\n4.702412 0.000000 0.000000\n0.000000 8.651412 0.000000\n0.000000 0.000000 10.505935\nLi V P O\n8 4 4 24\ndirect\n0.978380 0.825572 0.912672 Li\n0.021620 0.325572 0.087328 Li\n0.478380 0.325572 0.587328 Li\n0.521620 0.825572 0.412672 Li\n0.466041 0.122697 0.866144 Li\n0.533959 0.622697 0.133856 Li\n0.966041 0.622697 0.633856 Li\n0.033959 0.122697 0.366144 Li\n0.482632 0.004948 0.110868 V\n0.517368 0.504948 0.889132 V\n0.982632 0.504948 0.389132 V\n0.017368 0.004948 0.610868 V\n0.415185 0.807751 0.718486 P\n0.584815 0.307751 0.281514 P\n0.915185 0.307751 0.781514 P\n0.084815 0.807751 0.218486 P\n0.311767 0.651981 0.779767 O\n0.688233 0.151981 0.220233 O\n0.811767 0.151981 0.720233 O\n0.188233 0.651981 0.279767 O\n0.265410 0.814271 0.583716 O\n0.734590 0.314271 0.416284 O\n0.765410 0.314271 0.916284 O\n0.234590 0.814271 0.083716 O\n0.761233 0.817064 0.215230 O\n0.238767 0.317064 0.784770 O\n0.261233 0.317064 0.284770 O\n0.738767 0.817064 0.715230 O\n0.261364 0.943955 0.786632 O\n0.738636 0.443955 0.213368 O\n0.761364 0.443955 0.713368 O\n0.238636 0.943955 0.286632 O\n0.702651 0.974591 0.988558 O\n0.297349 0.474591 0.011442 O\n0.202651 0.474591 0.511442 O\n0.797349 0.974591 0.488558 O\n0.255098 0.131810 0.049161 O\n0.744902 0.631810 0.950839 O\n0.755098 0.631810 0.450839 O\n0.244902 0.131810 0.549161 O\n",
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{
"id": "mp-1643948",
"created_at": "2022-09-04T14:42:37.971889Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.827496 -0.137848 4.958542\n-3.402989 7.455031 0.110940\n-5.134803 -0.070133 7.101718\nLi Mn O\n14 10 24\ndirect\n0.436100 0.171882 0.756138 Li\n0.897184 0.161472 0.243856 Li\n0.666695 0.166699 0.999989 Li\n0.166672 0.166684 0.499954 Li\n0.420271 0.664563 0.750245 Li\n0.913034 0.668749 0.249744 Li\n0.745879 0.504247 0.744907 Li\n0.272356 0.512150 0.248758 Li\n0.061012 0.821220 0.751174 Li\n0.587392 0.829053 0.255086 Li\n0.494584 0.503203 0.511376 Li\n0.994982 0.505294 0.002747 Li\n0.838722 0.830168 0.488616 Li\n0.338333 0.827956 0.997211 Li\n0.166503 0.666609 0.499964 Mn\n0.666741 0.666709 0.000009 Mn\n0.495285 0.995837 0.502174 Mn\n0.991827 0.996421 0.004433 Mn\n0.341551 0.336976 0.995679 Mn\n0.838190 0.337516 0.497820 Mn\n0.241456 0.992881 0.249140 Mn\n0.743545 0.997643 0.747845 Mn\n0.589849 0.335798 0.252042 Mn\n0.091768 0.340340 0.750903 Mn\n0.581928 0.095366 0.260190 O\n0.045540 0.082482 0.759287 O\n0.751417 0.237987 0.739796 O\n0.287794 0.250863 0.240787 O\n0.331496 0.086237 0.011249 O\n0.837011 0.090503 0.512902 O\n0.001881 0.247020 0.988810 O\n0.496320 0.242864 0.487082 O\n0.416507 0.407995 0.763123 O\n0.879342 0.402753 0.262626 O\n0.916832 0.925315 0.237027 O\n0.453997 0.930576 0.737376 O\n0.677362 0.429613 0.013336 O\n0.173645 0.430192 0.509460 O\n0.159601 0.903099 0.490514 O\n0.656048 0.903713 0.986660 O\n0.746441 0.759645 0.762145 O\n0.245091 0.752901 0.263047 O\n0.088155 0.580389 0.736981 O\n0.586973 0.573712 0.237835 O\n0.965355 0.754580 0.997912 O\n0.466847 0.753988 0.498318 O\n0.866347 0.579380 0.501646 O\n0.368140 0.578757 0.002082 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.859679513109627,
"density_atomic": 0.1082626143034821,
"volume": 443.3663486588847,
"volume_molar": 5.562530333064669,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.85703193,
"energy_per_atom": -7.080354831875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.68903193,
"band_gap": 1.0926999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0013692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.932000Z",
"spacegroup": 2
},
{
"id": "mp-998174",
"created_at": "2022-09-04T14:42:37.983362Z",
"structure_string": "Rb1 Pd1 Br3\n1.0\n-5.296201 -0.000406 0.001915\n-0.000899 -0.000220 -5.292232\n-0.001511 -5.289075 0.004186\nRb Pd Br\n1 1 3\ndirect\n0.000698 0.001017 0.993667 Rb\n0.499401 0.495891 0.484919 Pd\n0.999374 0.496024 0.487299 Br\n0.501959 0.501046 0.985331 Br\n0.498568 0.996020 0.488781 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Rb",
"Pd",
"Br"
],
"chemical_system": "Br-Pd-Rb",
"density": 4.834451881087653,
"density_atomic": 0.03372771458121357,
"volume": 148.24603629636422,
"volume_molar": 17.85516995377549,
"formula_full": "Rb1 Pd1 Br3",
"formula_reduced": "RbPdBr3",
"formula_anonymous": "ABC3",
"energy": -17.17670274,
"energy_per_atom": -3.435340548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.57470274,
"band_gap": 0.3800000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.38e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.980000Z",
"spacegroup": 6
},
{
"id": "mp-1224591",
"created_at": "2022-09-04T14:42:37.915735Z",
"structure_string": "Mg12 C6 Cl6 O42\n1.0\n7.051427 -11.420091 0.000000\n7.051427 11.420091 0.000000\n-11.443903 0.000000 7.012717\nMg C Cl O\n12 6 6 42\ndirect\n0.670272 0.231368 0.259513 Mg\n0.259513 0.670272 0.231368 Mg\n0.231368 0.259513 0.670272 Mg\n0.759513 0.731368 0.170272 Mg\n0.170272 0.759513 0.731368 Mg\n0.731368 0.170272 0.759513 Mg\n0.138584 0.884005 0.542076 Mg\n0.542075 0.138584 0.884005 Mg\n0.884005 0.542075 0.138584 Mg\n0.042076 0.384005 0.638584 Mg\n0.638584 0.042076 0.384005 Mg\n0.384005 0.638584 0.042076 Mg\n0.856859 0.476774 0.318480 C\n0.318480 0.856859 0.476774 C\n0.476774 0.318480 0.856859 C\n0.818480 0.976774 0.356859 C\n0.356859 0.818480 0.976774 C\n0.976774 0.356859 0.818480 C\n0.482559 0.376703 0.195182 Cl\n0.195182 0.482559 0.376703 Cl\n0.376703 0.195182 0.482559 Cl\n0.695182 0.876703 0.982559 Cl\n0.982559 0.695182 0.876703 Cl\n0.876703 0.982559 0.695182 Cl\n0.958233 0.595125 0.345190 O\n0.345190 0.958233 0.595125 O\n0.595125 0.345190 0.958233 O\n0.845190 0.095125 0.458233 O\n0.458233 0.845190 0.095125 O\n0.095125 0.458233 0.845190 O\n0.900052 0.528695 0.455023 O\n0.455023 0.900052 0.528695 O\n0.528695 0.455023 0.900052 O\n0.955023 0.028695 0.400052 O\n0.400052 0.955023 0.028695 O\n0.028695 0.400052 0.955023 O\n0.504780 0.281110 0.287385 O\n0.287385 0.504780 0.281110 O\n0.281110 0.287385 0.504780 O\n0.787385 0.781110 0.004780 O\n0.004780 0.787385 0.781110 O\n0.781110 0.004780 0.787385 O\n0.285762 0.957307 0.767888 O\n0.767888 0.285762 0.957307 O\n0.957307 0.767888 0.285762 O\n0.267888 0.457307 0.785762 O\n0.785762 0.267888 0.457307 O\n0.457307 0.785762 0.267888 O\n0.886878 0.755649 0.348766 O\n0.348766 0.886878 0.755649 O\n0.755649 0.348766 0.886878 O\n0.848766 0.255649 0.386878 O\n0.386878 0.848766 0.255649 O\n0.255649 0.386878 0.848766 O\n0.702627 0.292796 0.152650 O\n0.152650 0.702627 0.292796 O\n0.292796 0.152650 0.702627 O\n0.652650 0.792796 0.202627 O\n0.202627 0.652650 0.792796 O\n0.792796 0.202627 0.652650 O\n0.273633 0.393922 0.204051 O\n0.204051 0.273633 0.393922 O\n0.393922 0.204051 0.273633 O\n0.704051 0.893922 0.773633 O\n0.773633 0.704051 0.893922 O\n0.893922 0.773633 0.704051 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Mg",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Mg-O",
"density": 1.8354640544963985,
"density_atomic": 0.05843607635866475,
"volume": 1129.439279853595,
"volume_molar": 10.305518671441488,
"formula_full": "Mg12 C6 Cl6 O42",
"formula_reduced": "Mg2CClO7",
"formula_anonymous": "ABC2D7",
"energy": -379.92023915,
"energy_per_atom": -5.756367259848485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.15823915,
"band_gap": 9.9999999999989e-05,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3212934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.212000Z",
"spacegroup": 161
}
]
}