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{
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{
"id": "mp-752999",
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"structure_string": "Li1 Fe1 Co3 O8\n1.0\n5.139728 -2.883906 0.000000\n5.139728 2.883906 0.000000\n3.521566 0.000000 4.725706\nLi Fe Co O\n1 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.755868 0.286329 0.755868 O\n0.732087 0.732087 0.732087 O\n0.755868 0.755868 0.286329 O\n0.286329 0.755868 0.755868 O\n0.713671 0.244132 0.244132 O\n0.244132 0.244132 0.713671 O\n0.267913 0.267913 0.267913 O\n0.244132 0.713671 0.244132 O\n",
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{
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"structure_string": "Zn8 Sb8\n1.0\n6.283872 0.000000 0.000000\n0.000000 7.822845 0.000000\n0.000000 0.000000 8.232346\nZn Sb\n8 8\ndirect\n0.459713 0.106411 0.872682 Zn\n0.959713 0.393589 0.127318 Zn\n0.540287 0.606411 0.627318 Zn\n0.040287 0.893589 0.372682 Zn\n0.540287 0.893589 0.127318 Zn\n0.040287 0.606411 0.872682 Zn\n0.459713 0.393589 0.372682 Zn\n0.959713 0.106411 0.627318 Zn\n0.141848 0.082681 0.109309 Sb\n0.641848 0.417319 0.890691 Sb\n0.858152 0.582681 0.390691 Sb\n0.358152 0.917319 0.609309 Sb\n0.858152 0.917319 0.890691 Sb\n0.358152 0.582681 0.109309 Sb\n0.141848 0.417319 0.609309 Sb\n0.641848 0.082681 0.390691 Sb\n",
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{
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"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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{
"id": "mp-753001",
"created_at": "2022-09-04T14:39:24.551381Z",
"structure_string": "Co1 Ag1 O2\n1.0\n6.314009 -1.514754 0.000000\n6.314009 1.514754 0.000000\n5.950614 0.000000 2.598342\nCo Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Ag\n0.887994 0.887994 0.887994 O\n0.112006 0.112006 0.112006 O\n",
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{
"id": "mp-753002",
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"structure_string": "Co6 O4 F8\n1.0\n5.646065 0.000000 0.000000\n1.641196 5.407525 0.000000\n2.000654 1.454400 6.617619\nCo O F\n6 4 8\ndirect\n0.309149 0.324665 0.158508 Co\n0.343219 0.359239 0.684690 Co\n0.683850 0.641591 0.331305 Co\n0.671058 0.667254 0.833706 Co\n0.994364 0.028919 0.491170 Co\n0.990332 0.994513 0.997763 Co\n0.758739 0.746273 0.044131 O\n0.591486 0.574230 0.620852 O\n0.220149 0.230176 0.971856 O\n0.962286 0.363885 0.332512 O\n0.036099 0.657778 0.663545 F\n0.372493 0.956492 0.335208 F\n0.428193 0.422136 0.364951 F\n0.112614 0.110510 0.693912 F\n0.897737 0.893253 0.304920 F\n0.643654 0.038893 0.671742 F\n0.300696 0.691769 0.997285 F\n0.683885 0.298425 0.001942 F\n",
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{
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"structure_string": "Fe8 O10 F6\n1.0\n4.745911 0.000000 0.000000\n-0.317112 7.690674 0.000000\n-0.338509 -1.859489 7.468060\nFe O F\n8 10 6\ndirect\n0.536122 0.862629 0.612424 Fe\n0.445375 0.640314 0.879501 Fe\n0.516309 0.343859 0.105771 Fe\n0.498269 0.133096 0.383226 Fe\n0.024201 0.758316 0.257836 Fe\n0.983709 0.511999 0.498037 Fe\n0.991703 0.253982 0.764956 Fe\n0.996825 0.993496 0.997557 Fe\n0.816938 0.721418 0.459078 O\n0.815836 0.211210 0.973612 O\n0.694495 0.845386 0.842280 O\n0.690943 0.343074 0.350844 O\n0.696103 0.102355 0.597090 O\n0.318553 0.912095 0.407814 O\n0.304722 0.656547 0.642329 O\n0.298935 0.143618 0.162973 O\n0.308457 0.402731 0.902176 O\n0.177677 0.781678 0.032965 O\n0.808196 0.476067 0.724664 F\n0.796421 0.968444 0.223613 F\n0.698614 0.597051 0.096851 F\n0.199200 0.029823 0.778483 F\n0.196992 0.524187 0.271377 F\n0.185408 0.286626 0.534544 F\n",
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{
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"structure_string": "Li12 Mn2 O4 F8\n1.0\n4.209195 3.536111 0.000000\n-4.209195 3.536111 0.000000\n0.000000 3.489242 10.482204\nLi Mn O F\n12 2 4 8\ndirect\n0.319462 0.003283 0.186790 Li\n0.402172 0.975171 0.666205 Li\n0.357168 0.668379 0.007390 Li\n0.331621 0.642832 0.492610 Li\n0.003283 0.319462 0.686790 Li\n0.975171 0.402172 0.166205 Li\n0.024829 0.597828 0.833795 Li\n0.996717 0.680538 0.313210 Li\n0.668379 0.357168 0.507390 Li\n0.642832 0.331621 0.992610 Li\n0.597828 0.024829 0.333795 Li\n0.680538 0.996717 0.813210 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.237981 0.891267 0.370516 O\n0.108733 0.762019 0.129484 O\n0.891267 0.237981 0.870516 O\n0.762019 0.108733 0.629484 O\n0.303705 0.857138 0.849761 F\n0.142862 0.696295 0.650239 F\n0.719327 0.694841 0.933406 F\n0.694841 0.719327 0.433406 F\n0.305159 0.280673 0.566594 F\n0.280673 0.305159 0.066594 F\n0.857138 0.303705 0.349761 F\n0.696295 0.142862 0.150239 F\n",
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{
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"created_at": "2022-09-04T14:39:42.661001Z",
"structure_string": "Li4 Mn4 F14\n1.0\n4.395305 3.183945 0.000000\n-4.395305 3.183945 0.000000\n0.000000 1.714324 9.671568\nLi Mn F\n4 4 14\ndirect\n0.812566 0.750406 0.706990 Li\n0.750406 0.812566 0.206990 Li\n0.249594 0.187434 0.793010 Li\n0.187434 0.249594 0.293010 Li\n0.697020 0.296069 0.035833 Mn\n0.703931 0.302980 0.464167 Mn\n0.296069 0.697020 0.535833 Mn\n0.302980 0.703931 0.964167 Mn\n0.665174 0.954120 0.571472 F\n0.885819 0.495214 0.613513 F\n0.599199 0.630128 0.873876 F\n0.954120 0.665174 0.071472 F\n0.164259 0.835741 0.750000 F\n0.495214 0.885819 0.113513 F\n0.630128 0.599199 0.373876 F\n0.369872 0.400801 0.626124 F\n0.504786 0.114181 0.886487 F\n0.835741 0.164259 0.250000 F\n0.045880 0.334826 0.928528 F\n0.400801 0.369872 0.126124 F\n0.114181 0.504786 0.386487 F\n0.334826 0.045880 0.428528 F\n",
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{
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"structure_string": "Mn6 O6 F6\n1.0\n3.075228 0.000000 0.000000\n0.000000 4.812542 0.000000\n0.000000 0.986450 14.228263\nMn O F\n6 6 6\ndirect\n0.000000 0.092992 0.835253 Mn\n0.000000 0.907008 0.164747 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.454937 0.333428 Mn\n0.500000 0.545063 0.666572 Mn\n0.500000 0.751787 0.103281 O\n0.000000 0.720402 0.600556 O\n0.000000 0.636807 0.267653 O\n0.000000 0.279598 0.399444 O\n0.000000 0.363193 0.732347 O\n0.500000 0.248213 0.896719 O\n0.500000 0.800677 0.435981 F\n0.500000 0.878764 0.775298 F\n0.000000 0.741868 0.935912 F\n0.000000 0.258132 0.064088 F\n0.500000 0.121236 0.224702 F\n0.500000 0.199323 0.564019 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.255292770532963,
"density_atomic": 0.08548083737764424,
"volume": 210.57351041705553,
"volume_molar": 7.045018444771304,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -138.14311127000002,
"energy_per_atom": -7.6746172927777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.24111127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0015716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.465000Z",
"spacegroup": 10
},
{
"id": "mp-753007",
"created_at": "2022-09-04T14:42:15.574138Z",
"structure_string": "Mn6 O5 F7\n1.0\n5.630544 0.000000 0.000000\n1.731906 5.468651 0.000000\n1.983394 1.481490 6.874418\nMn O F\n6 5 7\ndirect\n0.702803 0.676192 0.837400 Mn\n0.310545 0.364996 0.668294 Mn\n0.673855 0.617738 0.313009 Mn\n0.306365 0.334058 0.173503 Mn\n0.997352 0.995611 0.495018 Mn\n0.005679 0.006778 0.998815 Mn\n0.026702 0.663616 0.663449 O\n0.212534 0.246422 0.958451 O\n0.800241 0.768723 0.030295 O\n0.413306 0.427750 0.380238 O\n0.967704 0.329791 0.333644 O\n0.383915 0.936691 0.332587 F\n0.905416 0.876363 0.300990 F\n0.585008 0.576100 0.641289 F\n0.083116 0.106605 0.699070 F\n0.613916 0.061077 0.667277 F\n0.333995 0.713710 0.990368 F\n0.677547 0.297780 0.016302 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.25670609564399,
"density_atomic": 0.08503662284057248,
"volume": 211.67350488208572,
"volume_molar": 7.081820230902597,
"formula_full": "Mn6 O5 F7",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -136.86397549,
"energy_per_atom": -7.603554193888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.18697549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.0020533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.787000Z",
"spacegroup": 1
}
]
}