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{
"id": "mp-1194745",
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"structure_string": "Fe2 B24 H8 O48\n1.0\n0.000000 8.718305 0.000000\n-0.136695 0.000000 8.775466\n11.550149 0.000000 -2.698734\nFe B H O\n2 24 8 48\ndirect\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.535249 0.861152 0.721702 B\n0.035249 0.638848 0.278298 B\n0.464751 0.138848 0.278298 B\n0.964751 0.361152 0.721702 B\n0.403914 0.796719 0.530867 B\n0.903914 0.703281 0.469133 B\n0.596086 0.203281 0.469133 B\n0.096086 0.296719 0.530867 B\n0.403823 0.606911 0.645717 B\n0.903823 0.893089 0.354283 B\n0.596177 0.393089 0.354283 B\n0.096177 0.106911 0.645717 B\n0.790094 0.939702 0.857466 B\n0.290094 0.560298 0.142534 B\n0.209906 0.060298 0.142534 B\n0.709906 0.439702 0.857466 B\n0.754317 0.238557 0.976423 B\n0.254317 0.261443 0.023577 B\n0.245683 0.761443 0.023577 B\n0.745683 0.738557 0.976423 B\n0.491275 0.292623 0.915798 B\n0.991275 0.207377 0.084202 B\n0.508725 0.707377 0.084202 B\n0.008725 0.792623 0.915798 B\n0.408190 0.932488 0.417894 H\n0.908190 0.567512 0.582106 H\n0.591810 0.067512 0.582106 H\n0.091810 0.432488 0.417894 H\n0.411405 0.440920 0.730813 H\n0.911405 0.059080 0.269187 H\n0.588595 0.559080 0.269187 H\n0.088595 0.940920 0.730813 H\n0.495731 0.897358 0.612503 O\n0.995731 0.602642 0.387497 O\n0.504269 0.102642 0.387497 O\n0.004269 0.397358 0.612503 O\n0.353226 0.654237 0.549508 O\n0.853226 0.845763 0.450492 O\n0.646774 0.345763 0.450492 O\n0.146774 0.154237 0.549508 O\n0.502538 0.701833 0.724360 O\n0.002538 0.798167 0.275640 O\n0.497462 0.298167 0.275640 O\n0.997462 0.201833 0.724360 O\n0.699546 0.903140 0.750189 O\n0.199546 0.596860 0.249811 O\n0.300454 0.096860 0.249811 O\n0.800454 0.403140 0.750189 O\n0.709030 0.893225 0.954899 O\n0.209030 0.606775 0.045101 O\n0.290970 0.106775 0.045101 O\n0.790970 0.393225 0.954899 O\n0.583744 0.222650 0.987459 O\n0.083744 0.277350 0.012541 O\n0.416256 0.777350 0.012541 O\n0.916256 0.722650 0.987459 O\n0.807822 0.110050 0.880942 O\n0.307822 0.389950 0.119058 O\n0.192178 0.889950 0.119058 O\n0.692178 0.610050 0.880942 O\n0.366404 0.831669 0.428878 O\n0.866404 0.668331 0.571122 O\n0.633596 0.168331 0.571122 O\n0.133596 0.331669 0.428878 O\n0.357627 0.466568 0.665138 O\n0.857627 0.033432 0.334862 O\n0.642373 0.533432 0.334862 O\n0.142373 0.966568 0.665138 O\n0.943760 0.871665 0.842344 O\n0.443760 0.628335 0.157656 O\n0.056240 0.128335 0.157656 O\n0.556240 0.371665 0.842344 O\n0.530717 0.030954 0.174779 O\n0.030717 0.469046 0.825221 O\n0.469283 0.969046 0.825221 O\n0.969283 0.530954 0.174779 O\n0.834508 0.214419 0.077099 O\n0.334508 0.285581 0.922901 O\n0.165492 0.785581 0.922901 O\n0.665492 0.714419 0.077099 O\n",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:47:06.588519Z",
"structure_string": "Tl2 Co3 Ni1 Se4\n1.0\n2.725839 -6.869620 0.000000\n2.725839 6.869620 0.000000\n0.000000 0.000000 5.448675\nTl Co Ni Se\n2 3 1 4\ndirect\n0.500000 0.000000 0.250873 Tl\n0.000000 0.500000 0.749127 Tl\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.647389 0.844474 0.745809 Se\n0.155526 0.352611 0.254191 Se\n0.844474 0.647389 0.254191 Se\n0.352611 0.155526 0.745809 Se\n",
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{
"id": "mp-1018902",
"created_at": "2022-09-04T14:47:08.820891Z",
"structure_string": "Pr2 Sb2 Pt2\n1.0\n2.296504 -3.977662 0.000000\n2.296504 3.977662 0.000000\n0.000000 0.000000 8.184484\nPr Sb Pt\n2 2 2\ndirect\n0.000000 0.000000 0.749269 Pr\n0.000000 0.000000 0.249269 Pr\n0.666667 0.333333 0.987003 Sb\n0.333333 0.666667 0.487003 Sb\n0.666667 0.333333 0.537728 Pt\n0.333333 0.666667 0.037728 Pt\n",
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"spacegroup": 186
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{
"id": "mp-1304764",
"created_at": "2022-09-04T14:47:11.088116Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.104396 4.707769 0.000645\n-0.001262 0.001250 9.031327\n4.707788 0.104388 -0.000643\nMn O F\n6 8 4\ndirect\n0.000019 0.334930 0.999985 Mn\n0.499995 0.832494 0.499998 Mn\n0.000104 0.651224 0.999911 Mn\n0.500043 0.516850 0.499966 Mn\n0.999925 0.015233 0.000072 Mn\n0.499935 0.151448 0.500067 Mn\n0.803200 0.170201 0.196804 O\n0.800592 0.497404 0.199410 O\n0.314085 0.998691 0.314045 O\n0.316192 0.665620 0.316255 O\n0.685947 0.998689 0.685907 O\n0.683741 0.665622 0.683808 O\n0.196906 0.170224 0.803098 O\n0.199358 0.497404 0.800639 O\n0.820319 0.832292 0.179675 F\n0.319986 0.334589 0.320021 F\n0.679985 0.334592 0.680019 F\n0.179668 0.832493 0.820322 F\n",
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"formula_full": "Mn6 O8 F4",
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"spacegroup": 65
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{
"id": "mp-626084",
"created_at": "2022-09-04T14:47:03.228448Z",
"structure_string": "Mo2 H1 O6\n1.0\n1.911691 7.595655 0.000000\n-1.911691 7.595655 0.000000\n0.000000 0.001159 3.904881\nMo H O\n2 1 6\ndirect\n0.910366 0.910366 0.246980 Mo\n0.092798 0.092798 0.747729 Mo\n0.246451 0.246451 0.961984 H\n0.073791 0.073791 0.247199 O\n0.941188 0.941188 0.747088 O\n0.425290 0.425290 0.247752 O\n0.579119 0.579119 0.746766 O\n0.798329 0.798329 0.234299 O\n0.218665 0.218665 0.734900 O\n",
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"volume": 113.40200292356302,
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{
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"structure_string": "Cd4 Fe8 O16\n1.0\n2.988166 0.000000 0.000000\n0.000000 9.310643 0.000000\n0.000000 0.000000 10.716366\nCd Fe O\n4 8 16\ndirect\n0.000000 0.495661 0.155392 Cd\n0.000000 0.992171 0.343286 Cd\n0.500000 0.504339 0.655392 Cd\n0.500000 0.007829 0.843286 Cd\n0.500000 0.166248 0.102506 Fe\n0.000000 0.818095 0.112188 Fe\n0.000000 0.312138 0.383823 Fe\n0.500000 0.664498 0.397106 Fe\n0.000000 0.833752 0.602506 Fe\n0.500000 0.181905 0.612188 Fe\n0.500000 0.687862 0.883823 Fe\n0.000000 0.335502 0.897106 Fe\n0.500000 0.357658 0.033018 O\n0.500000 0.664985 0.069902 O\n0.500000 0.968156 0.157472 O\n0.000000 0.217674 0.210656 O\n0.000000 0.737145 0.285235 O\n0.500000 0.459040 0.335911 O\n0.500000 0.160866 0.427858 O\n0.500000 0.865227 0.485965 O\n0.000000 0.642342 0.533018 O\n0.000000 0.335015 0.569902 O\n0.000000 0.031844 0.657472 O\n0.500000 0.782326 0.710656 O\n0.500000 0.262855 0.785235 O\n0.000000 0.540960 0.835911 O\n0.000000 0.839134 0.927858 O\n0.000000 0.134773 0.985965 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:12.235808Z",
"structure_string": "Na5 Li3 Ti5 O14\n1.0\n5.234243 0.000000 0.000000\n-0.896715 6.984999 0.000000\n-1.639884 -0.264330 8.097431\nNa Li Ti O\n5 3 5 14\ndirect\n0.513176 0.000592 0.497475 Na\n0.909963 0.846759 0.346692 Na\n0.657307 0.309356 0.809408 Na\n0.073603 0.136366 0.639946 Na\n0.351574 0.712334 0.210987 Na\n0.218612 0.442174 0.938630 Li\n0.858394 0.706843 0.716719 Li\n0.567959 0.151849 0.139832 Li\n0.008518 0.988013 0.993654 Ti\n0.446739 0.858362 0.866673 Ti\n0.274004 0.576977 0.584646 Ti\n0.698034 0.429788 0.422937 Ti\n0.124228 0.279779 0.266748 Ti\n0.126277 0.752742 0.952062 O\n0.749714 0.981387 0.782291 O\n0.207789 0.827229 0.620937 O\n0.484301 0.593028 0.803247 O\n0.968175 0.448298 0.650740 O\n0.307717 0.103710 0.901230 O\n0.597189 0.673228 0.477301 O\n0.036988 0.536672 0.350244 O\n0.680320 0.881756 0.072088 O\n0.404624 0.313167 0.518504 O\n0.831981 0.179889 0.373735 O\n0.456853 0.404762 0.212595 O\n0.945172 0.267427 0.051498 O\n0.215249 0.025823 0.228099 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.3603135691440227,
"density_atomic": 0.09120030253330769,
"volume": 296.0516495012635,
"volume_molar": 6.603202613062194,
"formula_full": "Na5 Li3 Ti5 O14",
"formula_reduced": "Na5Li3Ti5O14",
"formula_anonymous": "A3B5C5D14",
"energy": -199.73970118,
"energy_per_atom": -7.39776671037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.12170118,
"band_gap": 3.1413,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.455000Z",
"spacegroup": 1
},
{
"id": "mp-1185755",
"created_at": "2022-09-04T14:47:04.752407Z",
"structure_string": "Mg2 Cd1 Hg1\n1.0\n0.000000 3.490687 3.490687\n3.490687 0.000000 3.490687\n3.490687 3.490687 0.000000\nMg Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Mg",
"density": 7.058753384479772,
"density_atomic": 0.047021585611227226,
"volume": 85.06731425587932,
"volume_molar": 12.8071835131015,
"formula_full": "Mg2 Cd1 Hg1",
"formula_reduced": "Mg2CdHg",
"formula_anonymous": "ABC2",
"energy": -5.02411891,
"energy_per_atom": -1.2560297275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02411891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.452000Z",
"spacegroup": 225
}
]
}