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{
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{
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{
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{
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{
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"structure_string": "Ga1 Fe2\n1.0\n1.326508 -2.297579 0.000000\n1.326508 2.297579 0.000000\n0.000000 0.000000 6.339092\nGa Fe\n1 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333333 0.666667 0.666560 Fe\n0.666667 0.333333 0.333440 Fe\n",
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{
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"structure_string": "Li7 Mn8 B8 O24\n1.0\n-5.227844 0.000000 0.000000\n-0.114269 -9.114916 0.000000\n2.437811 4.177514 10.470299\nLi Mn B O\n7 8 8 24\ndirect\n0.020252 0.992913 0.837580 Li\n0.206911 0.219606 0.580878 Li\n0.523870 0.491159 0.836928 Li\n0.470071 0.462744 0.097936 Li\n0.708568 0.707900 0.573837 Li\n0.726966 0.750059 0.334383 Li\n0.959827 0.955181 0.078216 Li\n0.030698 0.342811 0.873366 Mn\n0.235103 0.563852 0.618453 Mn\n0.250698 0.952297 0.363021 Mn\n0.523255 0.845638 0.866693 Mn\n0.457523 0.139204 0.124067 Mn\n0.729772 0.055875 0.618301 Mn\n0.782886 0.408469 0.369836 Mn\n0.975332 0.647580 0.119501 Mn\n0.030588 0.682609 0.873162 B\n0.239896 0.895134 0.624409 B\n0.259560 0.618466 0.375240 B\n0.534163 0.187187 0.879279 B\n0.471657 0.812805 0.124219 B\n0.735876 0.385767 0.622454 B\n0.763661 0.110574 0.378038 B\n0.969888 0.309389 0.128175 B\n0.026097 0.143015 0.397326 O\n0.260223 0.646507 0.827539 O\n0.106281 0.720625 0.329909 O\n0.401726 0.077227 0.908345 O\n0.131255 0.520200 0.417812 O\n0.440009 0.335828 0.901849 O\n0.064387 0.166652 0.114829 O\n0.323837 0.008599 0.583607 O\n0.083935 0.416222 0.089648 O\n0.417211 0.790852 0.656007 O\n0.226129 0.849124 0.153004 O\n0.487007 0.394481 0.644270 O\n0.527180 0.614672 0.385898 O\n0.761418 0.149330 0.832541 O\n0.587392 0.207802 0.334702 O\n0.906505 0.573803 0.906886 O\n0.661950 0.987907 0.404522 O\n0.926847 0.826149 0.886681 O\n0.588673 0.682947 0.140756 O\n0.825506 0.483286 0.565313 O\n0.595832 0.910718 0.081108 O\n0.907381 0.284915 0.659476 O\n0.738211 0.349356 0.178820 O\n0.984548 0.884509 0.638145 O\n",
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{
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{
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"structure_string": "Sr5 Ca3 Ti5 Mn3 O24\n1.0\n7.766266 0.000000 0.000000\n0.001614 7.800707 0.000000\n0.001481 0.000647 7.806253\nSr Ca Ti Mn O\n5 3 5 3 24\ndirect\n0.754833 0.248224 0.751567 Sr\n0.754789 0.248226 0.248359 Sr\n0.245213 0.248428 0.751675 Sr\n0.245352 0.248134 0.248313 Sr\n0.245012 0.751712 0.751935 Sr\n0.757514 0.752869 0.753240 Ca\n0.758447 0.752806 0.246591 Ca\n0.241774 0.752997 0.247050 Ca\n0.999155 0.504295 0.498518 Ti\n0.501525 0.997532 0.000812 Ti\n0.501396 0.997365 0.499176 Ti\n0.501469 0.502475 0.000876 Ti\n0.500808 0.502667 0.499085 Ti\n0.999823 0.998421 0.000461 Mn\n0.999664 0.998992 0.499354 Mn\n0.999613 0.502087 0.000345 Mn\n0.753071 0.994538 0.000832 O\n0.753157 0.994769 0.499080 O\n0.753145 0.505200 0.000872 O\n0.750963 0.504134 0.499065 O\n0.246730 0.995956 0.002465 O\n0.246716 0.996093 0.497717 O\n0.246601 0.504032 0.002358 O\n0.248811 0.503437 0.498231 O\n0.000005 0.250478 0.000378 O\n0.999340 0.246982 0.499100 O\n0.995382 0.749429 0.004241 O\n0.997639 0.752698 0.497829 O\n0.500728 0.249628 0.000830 O\n0.500756 0.249611 0.499173 O\n0.501666 0.750243 0.001807 O\n0.501615 0.750044 0.498315 O\n0.995296 0.994702 0.749576 O\n0.999953 0.991255 0.250505 O\n0.997276 0.504413 0.752970 O\n0.999202 0.505668 0.247180 O\n0.501978 0.996158 0.750357 O\n0.500864 0.995200 0.249671 O\n0.501872 0.503633 0.750276 O\n0.500845 0.504470 0.249816 O\n",
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"structure_string": "Na2 Cr1 Au1 F6\n1.0\n6.112186 0.000000 0.000000\n3.056093 5.293308 0.000000\n3.056093 1.764436 4.990579\nNa Cr Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Au\n0.222993 0.777007 0.222993 F\n0.777007 0.777007 0.222993 F\n0.777007 0.222993 0.777007 F\n0.777007 0.222993 0.222993 F\n0.222993 0.777007 0.777007 F\n0.222993 0.222993 0.777007 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Cr",
"Au",
"F"
],
"chemical_system": "Au-Cr-F-Na",
"density": 4.2055829004458145,
"density_atomic": 0.06193345934206941,
"volume": 161.46361120841382,
"volume_molar": 9.723565943149818,
"formula_full": "Na2 Cr1 Au1 F6",
"formula_reduced": "Na2CrAuF6",
"formula_anonymous": "ABC2D6",
"energy": -50.70564143,
"energy_per_atom": -5.070564143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.93464143,
"band_gap": 1.1718000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.514000Z",
"spacegroup": 225
},
{
"id": "mp-1274050",
"created_at": "2022-09-04T14:46:34.034869Z",
"structure_string": "Ca1 Mn3 V4 O12\n1.0\n-3.759844 3.807371 -3.761254\n3.749633 -3.804610 -3.746446\n-3.759444 -3.804207 -3.758469\nCa Mn V O\n1 3 4 12\ndirect\n0.999828 0.999851 0.000081 Ca\n0.499803 0.499940 0.999933 Mn\n0.000386 0.500158 0.499875 Mn\n0.500010 0.000315 0.500259 Mn\n0.499975 0.000039 0.000006 V\n0.000018 0.000005 0.499990 V\n0.000005 0.499855 0.000088 V\n0.499988 0.499970 0.500065 V\n0.103207 0.802032 0.713560 O\n0.484300 0.197792 0.698957 O\n0.515478 0.802118 0.301201 O\n0.896868 0.197971 0.286436 O\n0.702385 0.896009 0.805853 O\n0.704790 0.514491 0.190198 O\n0.295131 0.485537 0.809695 O\n0.297594 0.104014 0.194015 O\n0.185556 0.290064 0.510728 O\n0.800633 0.289676 0.895429 O\n0.199428 0.710342 0.104438 O\n0.814617 0.709822 0.489192 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"V",
"O"
],
"chemical_system": "Ca-Mn-O-V",
"density": 4.648727460893315,
"density_atomic": 0.09321650730153783,
"volume": 214.5542734754454,
"volume_molar": 6.460380177643333,
"formula_full": "Ca1 Mn3 V4 O12",
"formula_reduced": "CaMn3V4O12",
"formula_anonymous": "AB3C4D12",
"energy": -173.99709502000002,
"energy_per_atom": -8.699854751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.94909502,
"band_gap": 0.1719999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0020849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.042000Z",
"spacegroup": 12
}
]
}