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{
"id": "mp-1176867",
"created_at": "2022-09-04T14:48:06.794506Z",
"structure_string": "Li16 Co2 Ni18 O40\n1.0\n2.815029 0.000000 0.000000\n0.000000 11.599083 0.000000\n0.000000 2.733263 21.150273\nLi Co Ni O\n16 2 18 40\ndirect\n0.500000 0.654238 0.907451 Li\n0.500000 0.148943 0.899388 Li\n0.000000 0.549203 0.801721 Li\n0.500000 0.960123 0.707104 Li\n0.500000 0.450545 0.699880 Li\n0.000000 0.850148 0.596126 Li\n0.000000 0.350456 0.596754 Li\n0.500000 0.741357 0.488606 Li\n0.500000 0.249896 0.499334 Li\n0.000000 0.149393 0.400422 Li\n0.500000 0.555177 0.308938 Li\n0.500000 0.051162 0.301398 Li\n0.000000 0.954590 0.200569 Li\n0.000000 0.446398 0.200832 Li\n0.500000 0.844088 0.093498 Li\n0.500000 0.343790 0.091559 Li\n0.000000 0.000040 0.999402 Co\n0.000000 0.500710 0.999809 Co\n0.500000 0.898519 0.900293 Ni\n0.500000 0.395998 0.902705 Ni\n0.000000 0.795777 0.800990 Ni\n0.000000 0.302602 0.800096 Ni\n0.500000 0.698073 0.702258 Ni\n0.500000 0.197472 0.703461 Ni\n0.000000 0.599369 0.601032 Ni\n0.000000 0.101364 0.600450 Ni\n0.500000 0.001049 0.499687 Ni\n0.500000 0.502436 0.498086 Ni\n0.000000 0.903715 0.398855 Ni\n0.000000 0.396100 0.400894 Ni\n0.500000 0.798848 0.300486 Ni\n0.500000 0.298856 0.300501 Ni\n0.000000 0.701561 0.199293 Ni\n0.000000 0.198921 0.199714 Ni\n0.500000 0.604071 0.096798 Ni\n0.500000 0.105191 0.095946 Ni\n0.500000 0.609353 0.000041 O\n0.500000 0.107532 0.998989 O\n0.000000 0.784719 0.888649 O\n0.000000 0.515951 0.909101 O\n0.000000 0.284050 0.887968 O\n0.000000 0.011701 0.910862 O\n0.500000 0.902134 0.799760 O\n0.500000 0.684756 0.801987 O\n0.500000 0.414366 0.799155 O\n0.500000 0.196329 0.800958 O\n0.000000 0.809100 0.709147 O\n0.000000 0.586152 0.701973 O\n0.000000 0.311396 0.708481 O\n0.000000 0.089175 0.697136 O\n0.500000 0.988192 0.601638 O\n0.500000 0.712232 0.603193 O\n0.500000 0.486183 0.602568 O\n0.500000 0.215139 0.600726 O\n0.000000 0.889158 0.499976 O\n0.000000 0.611332 0.504512 O\n0.000000 0.388912 0.500032 O\n0.000000 0.112881 0.500914 O\n0.500000 0.795502 0.396841 O\n0.500000 0.504459 0.400978 O\n0.500000 0.283981 0.400220 O\n0.500000 0.016050 0.399496 O\n0.000000 0.911850 0.297803 O\n0.000000 0.689085 0.290218 O\n0.000000 0.411010 0.300049 O\n0.000000 0.187175 0.299566 O\n0.500000 0.811338 0.198452 O\n0.500000 0.590714 0.200494 O\n0.500000 0.312054 0.200093 O\n0.500000 0.085607 0.200060 O\n0.000000 0.992014 0.091718 O\n0.000000 0.718115 0.111047 O\n0.000000 0.483485 0.089985 O\n0.000000 0.212556 0.103766 O\n0.500000 0.891813 0.999624 O\n0.500000 0.392150 0.999044 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.629594510302623,
"density_atomic": 0.1100502631661548,
"volume": 690.593532568428,
"volume_molar": 5.47217297509568,
"formula_full": "Li16 Co2 Ni18 O40",
"formula_reduced": "Li8CoNi9O20",
"formula_anonymous": "AB8C9D20",
"energy": -453.10068806,
"energy_per_atom": -5.96185115868421,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -376.60668806,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 17.9999446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.554000Z",
"spacegroup": 6
},
{
"id": "mp-1226130",
"created_at": "2022-09-04T14:48:06.807935Z",
"structure_string": "Cr5 Ni1 S8\n1.0\n3.442245 0.000000 0.000000\n0.000000 5.991033 0.000000\n0.000000 0.211521 10.903898\nCr Ni S\n5 1 8\ndirect\n0.500000 0.514762 0.757325 Cr\n0.000000 0.014672 0.268783 Cr\n0.000000 0.985328 0.731217 Cr\n0.500000 0.485238 0.242675 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.676024 0.875576 S\n0.500000 0.175163 0.380383 S\n0.500000 0.824837 0.619617 S\n0.000000 0.323976 0.124424 S\n0.500000 0.155090 0.868568 S\n0.000000 0.654911 0.366934 S\n0.000000 0.345089 0.633066 S\n0.500000 0.844910 0.131432 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Ni",
"S"
],
"chemical_system": "Cr-Ni-S",
"density": 4.247546082271346,
"density_atomic": 0.06225908960649609,
"volume": 224.86676384903714,
"volume_molar": 9.672709315318436,
"formula_full": "Cr5 Ni1 S8",
"formula_reduced": "Cr5NiS8",
"formula_anonymous": "AB5C8",
"energy": -99.99598978,
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"updated_at": "2021-11-28T01:38:31.317000Z",
"spacegroup": 10
},
{
"id": "mp-1093648",
"created_at": "2022-09-04T14:48:06.830467Z",
"structure_string": "Mn1 Zn1 Ni2\n1.0\n-7.776336 0.000000 -4.489669\n-7.830256 -0.001885 4.583063\n-5.201309 7.433902 0.029592\nMn Zn Ni\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.757298 0.000000 0.000000 Ni\n0.242702 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
"Mn",
"Zn",
"Ni"
],
"chemical_system": "Mn-Ni-Zn",
"density": 0.7500425149999278,
"density_atomic": 0.007599862952412026,
"volume": 526.3252804750235,
"volume_molar": 79.24012311417678,
"formula_full": "Mn1 Zn1 Ni2",
"formula_reduced": "MnZnNi2",
"formula_anonymous": "ABC2",
"energy": -13.16970794,
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"updated_at": "2021-11-28T01:38:31.126000Z",
"spacegroup": 71
},
{
"id": "mp-1211815",
"created_at": "2022-09-04T14:48:06.862569Z",
"structure_string": "K4 Ga4 P8 H8\n1.0\n0.000000 -8.113233 0.000000\n-10.640046 0.000000 0.000000\n0.000000 0.000000 -6.975772\nK Ga P H\n4 4 8 8\ndirect\n0.750000 0.775226 0.297569 K\n0.250000 0.224774 0.702431 K\n0.250000 0.724774 0.797569 K\n0.750000 0.275226 0.202431 K\n0.750000 0.963996 0.792741 Ga\n0.250000 0.036004 0.207259 Ga\n0.250000 0.536004 0.292741 Ga\n0.750000 0.463996 0.707259 Ga\n0.002002 0.941036 0.615303 P\n0.997998 0.058964 0.384697 P\n0.997998 0.558964 0.115303 P\n0.502002 0.058964 0.384697 P\n0.002002 0.441036 0.884697 P\n0.497998 0.941036 0.615303 P\n0.497998 0.441036 0.884697 P\n0.502002 0.558964 0.115303 P\n0.750000 0.594350 0.596211 H\n0.250000 0.405650 0.403789 H\n0.250000 0.905650 0.096211 H\n0.750000 0.094350 0.903789 H\n0.750000 0.844246 0.931906 H\n0.250000 0.155754 0.068094 H\n0.250000 0.655754 0.431906 H\n0.750000 0.344246 0.568094 H\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Ga",
"P",
"H"
],
"chemical_system": "Ga-H-K-P",
"density": 1.9058321578840647,
"density_atomic": 0.03985488040774253,
"volume": 602.1847200258458,
"volume_molar": 15.110171447986808,
"formula_full": "K4 Ga4 P8 H8",
"formula_reduced": "KGa(PH)2",
"formula_anonymous": "ABC2D2",
"energy": -89.35210083,
"energy_per_atom": -3.7230042012499998,
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"total_magnetization": 0.0003978,
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"updated_at": "2021-11-28T01:38:23.814000Z",
"spacegroup": 62
},
{
"id": "mp-764892",
"created_at": "2022-09-04T14:48:06.883179Z",
"structure_string": "Li8 Mn20 F68\n1.0\n7.531353 0.000000 0.000000\n-3.765677 12.241092 0.000000\n0.000000 0.000000 15.172923\nLi Mn F\n8 20 68\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.295317 0.590634 0.250000 Li\n0.254170 0.508341 0.463827 Li\n0.254170 0.508341 0.036173 Li\n0.704683 0.409366 0.750000 Li\n0.745830 0.491659 0.963827 Li\n0.745830 0.491659 0.536173 Li\n0.116019 0.735437 0.874995 Mn\n0.116019 0.735437 0.625005 Mn\n0.250330 0.996687 0.750000 Mn\n0.123127 0.744665 0.120001 Mn\n0.123127 0.744665 0.379999 Mn\n0.621539 0.744665 0.120001 Mn\n0.621539 0.744665 0.379999 Mn\n0.380582 0.264563 0.374995 Mn\n0.380582 0.264563 0.125005 Mn\n0.746358 0.996687 0.750000 Mn\n0.253642 0.003313 0.250000 Mn\n0.619418 0.735437 0.625005 Mn\n0.619418 0.735437 0.874995 Mn\n0.378461 0.255335 0.620001 Mn\n0.378461 0.255335 0.879999 Mn\n0.876873 0.255335 0.620001 Mn\n0.876873 0.255335 0.879999 Mn\n0.749670 0.003313 0.250000 Mn\n0.883981 0.264563 0.374995 Mn\n0.883981 0.264563 0.125005 Mn\n0.985629 0.597818 0.908274 F\n0.985629 0.597818 0.591726 F\n0.137179 0.888485 0.154557 F\n0.137179 0.888485 0.345443 F\n0.097284 0.797517 0.505562 F\n0.097284 0.797517 0.994438 F\n0.242293 0.881209 0.844050 F\n0.242293 0.881209 0.655950 F\n0.118818 0.607776 0.084796 F\n0.118818 0.607776 0.415204 F\n0.133791 0.691001 0.750000 F\n0.152505 0.692801 0.250000 F\n0.117173 0.234345 0.154113 F\n0.019135 0.038270 0.250000 F\n0.395363 0.790726 0.390673 F\n0.352774 0.705547 0.595382 F\n0.117173 0.234345 0.345887 F\n0.150110 0.300218 0.633521 F\n0.150110 0.300218 0.866479 F\n0.395363 0.790726 0.109327 F\n0.479808 0.959616 0.250000 F\n0.352774 0.705547 0.904618 F\n0.387811 0.402182 0.091726 F\n0.387811 0.402182 0.408274 F\n0.540297 0.692801 0.250000 F\n0.248694 0.111515 0.654557 F\n0.248694 0.111515 0.845443 F\n0.557209 0.691001 0.750000 F\n0.488958 0.607776 0.415204 F\n0.488958 0.607776 0.084796 F\n0.299767 0.202483 0.005562 F\n0.299767 0.202483 0.494438 F\n0.638915 0.881209 0.844050 F\n0.638915 0.881209 0.655950 F\n0.361085 0.118791 0.155950 F\n0.361085 0.118791 0.344050 F\n0.700233 0.797517 0.505562 F\n0.700233 0.797517 0.994438 F\n0.511042 0.392224 0.584796 F\n0.511042 0.392224 0.915204 F\n0.442791 0.308999 0.250000 F\n0.751306 0.888485 0.154557 F\n0.751306 0.888485 0.345443 F\n0.459703 0.307199 0.750000 F\n0.612189 0.597818 0.591726 F\n0.612189 0.597818 0.908274 F\n0.882827 0.765655 0.654113 F\n0.520192 0.040384 0.750000 F\n0.647226 0.294453 0.095382 F\n0.980865 0.961730 0.750000 F\n0.849890 0.699781 0.366479 F\n0.647226 0.294453 0.404618 F\n0.849890 0.699781 0.133521 F\n0.882827 0.765655 0.845887 F\n0.604637 0.209274 0.609327 F\n0.604637 0.209274 0.890673 F\n0.847495 0.307199 0.750000 F\n0.866209 0.308999 0.250000 F\n0.881182 0.392224 0.584796 F\n0.881182 0.392224 0.915204 F\n0.757707 0.118791 0.344050 F\n0.757707 0.118791 0.155950 F\n0.902716 0.202483 0.494438 F\n0.902716 0.202483 0.005562 F\n0.862821 0.111515 0.654557 F\n0.862821 0.111515 0.845443 F\n0.014371 0.402182 0.408274 F\n0.014371 0.402182 0.091726 F\n",
"nsites": 96,
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"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.903856461878509,
"density_atomic": 0.0686291805672355,
"volume": 1398.8218889769419,
"volume_molar": 8.77489824332108,
"formula_full": "Li8 Mn20 F68",
"formula_reduced": "Li2Mn5F17",
"formula_anonymous": "A2B5C17",
"energy": -592.95299596,
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"updated_at": "2021-11-28T01:38:31.629000Z",
"spacegroup": 63
},
{
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{
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{
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"structure_string": "K16 Se16 O64\n1.0\n8.627328 0.000000 0.000000\n0.000000 10.376004 0.000000\n0.000000 0.000000 20.055268\nK Se O\n16 16 64\ndirect\n0.114835 0.323435 0.125964 K\n0.885165 0.676565 0.874036 K\n0.385165 0.676565 0.625964 K\n0.885165 0.823435 0.374036 K\n0.614835 0.323435 0.374036 K\n0.114835 0.176565 0.625964 K\n0.614835 0.176565 0.874036 K\n0.385165 0.823435 0.125964 K\n0.132018 0.183203 0.380951 K\n0.867982 0.816797 0.619049 K\n0.367982 0.816797 0.880951 K\n0.867982 0.683203 0.119049 K\n0.632018 0.183203 0.119049 K\n0.132018 0.316797 0.880951 K\n0.632018 0.316797 0.619049 K\n0.367982 0.683203 0.380951 K\n0.021346 0.480281 0.294082 Se\n0.978654 0.519719 0.705918 Se\n0.478654 0.519719 0.794082 Se\n0.978654 0.980281 0.205918 Se\n0.521346 0.480281 0.205918 Se\n0.021346 0.019719 0.794082 Se\n0.521346 0.019719 0.705918 Se\n0.478654 0.980281 0.294082 Se\n0.246638 0.071657 0.003806 Se\n0.753362 0.928343 0.996194 Se\n0.253362 0.928343 0.503806 Se\n0.753362 0.571657 0.496194 Se\n0.746638 0.071657 0.496194 Se\n0.246638 0.428343 0.503806 Se\n0.746638 0.428343 0.996194 Se\n0.253362 0.571657 0.003806 Se\n0.076847 0.000364 0.278769 O\n0.923153 0.999636 0.721231 O\n0.423153 0.999636 0.778769 O\n0.923153 0.500364 0.221231 O\n0.576847 0.000364 0.221231 O\n0.076847 0.499636 0.778769 O\n0.576847 0.499636 0.721231 O\n0.423153 0.500364 0.278769 O\n0.178593 0.384653 0.276386 O\n0.821407 0.615347 0.723614 O\n0.321407 0.615347 0.776386 O\n0.821407 0.884653 0.223614 O\n0.678593 0.384653 0.223614 O\n0.178593 0.115347 0.776386 O\n0.678593 0.115347 0.723614 O\n0.321407 0.884653 0.276386 O\n0.336903 0.393837 0.432169 O\n0.663097 0.606163 0.567831 O\n0.163097 0.606163 0.932169 O\n0.663097 0.893837 0.067831 O\n0.836903 0.393837 0.067831 O\n0.336903 0.106163 0.932169 O\n0.836903 0.106163 0.567831 O\n0.163097 0.893837 0.432169 O\n0.422476 0.123260 0.320942 O\n0.577524 0.876740 0.679058 O\n0.077524 0.876740 0.820942 O\n0.577524 0.623260 0.179058 O\n0.922476 0.123260 0.179058 O\n0.422476 0.376740 0.820942 O\n0.922476 0.376740 0.679058 O\n0.077524 0.623260 0.320942 O\n0.350179 0.096563 0.072858 O\n0.649821 0.903437 0.927142 O\n0.149821 0.903437 0.572858 O\n0.649821 0.596563 0.427142 O\n0.850179 0.096563 0.427142 O\n0.350179 0.403437 0.572858 O\n0.850179 0.403437 0.927142 O\n0.149821 0.596563 0.072858 O\n0.418699 0.395772 0.151526 O\n0.581301 0.604228 0.848474 O\n0.081301 0.604228 0.651526 O\n0.581301 0.895772 0.348474 O\n0.918699 0.395772 0.348474 O\n0.418699 0.104228 0.651526 O\n0.918699 0.104228 0.848474 O\n0.081301 0.895772 0.151526 O\n0.291925 0.412295 0.000198 O\n0.708075 0.587705 0.999802 O\n0.208075 0.587705 0.500198 O\n0.708075 0.912295 0.499802 O\n0.791925 0.412295 0.499802 O\n0.291925 0.087705 0.500198 O\n0.791925 0.087705 0.999802 O\n0.208075 0.912295 0.000198 O\n0.087219 0.163478 0.007862 O\n0.912781 0.836522 0.992138 O\n0.412781 0.836522 0.507862 O\n0.912781 0.663478 0.492138 O\n0.587219 0.163478 0.492138 O\n0.087219 0.336522 0.507862 O\n0.587219 0.336522 0.992138 O\n0.412781 0.663478 0.007862 O\n",
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{
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"energy_per_atom": -5.16078702875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.53829623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1217438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.568000Z",
"spacegroup": 194
},
{
"id": "mp-759465",
"created_at": "2022-09-04T14:48:06.938861Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.967070 0.000000 0.000000\n0.000000 5.883266 0.000000\n0.000000 0.111467 16.217665\nMn O F\n12 2 22\ndirect\n0.015113 0.085038 0.243196 Mn\n0.016392 0.396779 0.082081 Mn\n0.978702 0.059676 0.912758 Mn\n0.003268 0.078451 0.585426 Mn\n0.999429 0.417002 0.416349 Mn\n0.997130 0.420581 0.752204 Mn\n0.503268 0.921549 0.414574 Mn\n0.515113 0.914962 0.756804 Mn\n0.478702 0.940324 0.087242 Mn\n0.516392 0.603221 0.917919 Mn\n0.497130 0.579419 0.247796 Mn\n0.499429 0.582998 0.583651 Mn\n0.212325 0.164930 0.133035 O\n0.712325 0.835070 0.866965 O\n0.231455 0.142970 0.474435 F\n0.212767 0.133813 0.808320 F\n0.247815 0.377839 0.969805 F\n0.235449 0.354776 0.308060 F\n0.225703 0.358870 0.641688 F\n0.279110 0.856536 0.974498 F\n0.256724 0.643081 0.136061 F\n0.268109 0.854118 0.304851 F\n0.268680 0.647147 0.473973 F\n0.278919 0.859391 0.646178 F\n0.272911 0.631343 0.812534 F\n0.747815 0.622161 0.030195 F\n0.712767 0.866187 0.191680 F\n0.725703 0.641130 0.358312 F\n0.735449 0.645224 0.691940 F\n0.731455 0.857030 0.525565 F\n0.779110 0.143464 0.025502 F\n0.778919 0.140609 0.353822 F\n0.772911 0.368657 0.187466 F\n0.756724 0.356919 0.863939 F\n0.768109 0.145882 0.695149 F\n0.768680 0.352853 0.526027 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.886509926058988,
"density_atomic": 0.0759618285554363,
"volume": 473.9222407439481,
"volume_molar": 7.927851230707396,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.81208253,
"energy_per_atom": -7.328113403611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.25808253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0006441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:33.702000Z",
"spacegroup": 4
}
]
}