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{
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"results": [
{
"id": "mp-766043",
"created_at": "2022-09-04T14:45:12.831488Z",
"structure_string": "Li8 Mn2 Fe6 P8 O32\n1.0\n10.514875 0.000000 0.000000\n0.000000 7.735536 0.000000\n0.000000 1.885381 7.512279\nLi Mn Fe P O\n8 2 6 8 32\ndirect\n0.751041 0.750054 0.249536 Li\n0.750073 0.250128 0.750417 Li\n0.750476 0.000024 0.499734 Li\n0.750595 0.500040 0.000061 Li\n0.249927 0.750128 0.750417 Li\n0.249524 0.500024 0.499734 Li\n0.248959 0.250054 0.249536 Li\n0.249405 0.000040 0.000061 Li\n0.467359 0.864683 0.385700 Mn\n0.532641 0.364683 0.385700 Mn\n0.467199 0.363142 0.886723 Fe\n0.532801 0.863142 0.886723 Fe\n0.967481 0.637529 0.612872 Fe\n0.967527 0.137644 0.111926 Fe\n0.032519 0.137529 0.612872 Fe\n0.032473 0.637644 0.111926 Fe\n0.343908 0.583608 0.164493 P\n0.344594 0.083130 0.668811 P\n0.655406 0.583130 0.668811 P\n0.656092 0.083608 0.164493 P\n0.845958 0.916236 0.833664 P\n0.847012 0.416583 0.333494 P\n0.154042 0.416236 0.833664 P\n0.152988 0.916583 0.333494 P\n0.289862 0.978921 0.271330 O\n0.291198 0.477965 0.771887 O\n0.348150 0.746012 0.004987 O\n0.348194 0.242749 0.506351 O\n0.414467 0.913589 0.637360 O\n0.413315 0.615132 0.334076 O\n0.414626 0.119307 0.836372 O\n0.413486 0.415354 0.128401 O\n0.585374 0.619307 0.836372 O\n0.586514 0.915354 0.128401 O\n0.586685 0.115132 0.334076 O\n0.585533 0.413589 0.637360 O\n0.651806 0.742749 0.506351 O\n0.651850 0.246012 0.004987 O\n0.708802 0.977965 0.771887 O\n0.710138 0.478921 0.271330 O\n0.793023 0.522295 0.729430 O\n0.793305 0.021850 0.226373 O\n0.849175 0.255291 0.494686 O\n0.849310 0.755049 0.994803 O\n0.915897 0.881912 0.665030 O\n0.916763 0.585006 0.368417 O\n0.915843 0.085037 0.867969 O\n0.916649 0.381730 0.165095 O\n0.084103 0.381912 0.665030 O\n0.083237 0.085006 0.368417 O\n0.084157 0.585037 0.867969 O\n0.083351 0.881730 0.165095 O\n0.150690 0.255049 0.994803 O\n0.150825 0.755291 0.494686 O\n0.206977 0.022295 0.729430 O\n0.206695 0.521850 0.226373 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.4248207097176597,
"density_atomic": 0.09164774684002416,
"volume": 611.0352074203294,
"volume_molar": 6.570964336430394,
"formula_full": "Li8 Mn2 Fe6 P8 O32",
"formula_reduced": "Li4MnFe3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -426.9866259,
"energy_per_atom": -7.6247611767857135,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -388.1306259,
"band_gap": 3.4096999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.0001754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.315000Z",
"spacegroup": 7
},
{
"id": "mp-22283",
"created_at": "2022-09-04T14:45:10.151679Z",
"structure_string": "Dy4 Fe4 O12\n1.0\n5.333064 0.000000 0.000000\n0.000000 5.655855 0.000000\n0.000000 0.000000 7.713072\nDy Fe O\n4 4 12\ndirect\n0.018981 0.930745 0.750000 Dy\n0.518981 0.569255 0.250000 Dy\n0.481019 0.430745 0.750000 Dy\n0.981019 0.069255 0.250000 Dy\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.309043 0.693608 0.559533 O\n0.809043 0.806392 0.440467 O\n0.190957 0.193608 0.940467 O\n0.690957 0.306392 0.059533 O\n0.690957 0.306392 0.440467 O\n0.190957 0.193608 0.559533 O\n0.809043 0.806392 0.059533 O\n0.309043 0.693608 0.940467 O\n0.116462 0.456839 0.250000 O\n0.616462 0.043161 0.750000 O\n0.383538 0.956839 0.250000 O\n0.883538 0.543161 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Dy",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-O",
"density": 7.604107611915744,
"density_atomic": 0.08596616397371727,
"volume": 232.64967372645205,
"volume_molar": 7.005245414743841,
"formula_full": "Dy4 Fe4 O12",
"formula_reduced": "DyFeO3",
"formula_anonymous": "ABC3",
"energy": -168.72397691999998,
"energy_per_atom": -8.436198846,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.45597692,
"band_gap": 0.9134000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0016639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.674000Z",
"spacegroup": 62
},
{
"id": "mp-1225146",
"created_at": "2022-09-04T14:45:10.154453Z",
"structure_string": "Fe4 Sn4 Pt4\n1.0\n2.011571 -3.484143 0.000000\n2.011571 3.484143 0.000000\n0.000000 0.000000 15.854804\nFe Sn Pt\n4 4 4\ndirect\n0.666667 0.333333 0.245097 Fe\n0.666667 0.333333 0.562036 Fe\n0.000000 0.000000 0.178968 Fe\n0.000000 0.000000 0.498803 Fe\n0.666667 0.333333 0.921514 Sn\n0.333333 0.666667 0.107661 Sn\n0.333333 0.666667 0.422407 Sn\n0.333333 0.666667 0.736752 Sn\n0.000000 0.000000 0.832062 Pt\n0.000000 0.000000 0.012171 Pt\n0.000000 0.000000 0.331447 Pt\n0.000000 0.000000 0.651083 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Sn",
"Pt"
],
"chemical_system": "Fe-Pt-Sn",
"density": 11.047516650279205,
"density_atomic": 0.053995682549257226,
"volume": 222.2399909298873,
"volume_molar": 11.153004232340873,
"formula_full": "Fe4 Sn4 Pt4",
"formula_reduced": "FeSnPt",
"formula_anonymous": "ABC",
"energy": -75.36298269,
"energy_per_atom": -6.280248557499999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.7341692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.069000Z",
"spacegroup": 156
},
{
"id": "mp-1285188",
"created_at": "2022-09-04T14:45:12.842457Z",
"structure_string": "Ca2 Mn14 O24\n1.0\n-3.735693 -3.800176 3.749571\n-3.735653 3.800219 -3.749489\n0.000125 -7.535459 -7.433555\nCa Mn O\n2 14 24\ndirect\n0.999891 0.999916 0.000031 Ca\n0.499994 0.500035 0.500017 Ca\n0.749069 0.750740 0.250496 Mn\n0.250956 0.249256 0.749613 Mn\n0.499948 0.999887 0.000024 Mn\n0.000062 0.499950 0.499887 Mn\n0.000208 0.500089 0.000001 Mn\n0.499767 0.000072 0.500068 Mn\n0.249328 0.251087 0.250351 Mn\n0.750943 0.748792 0.749466 Mn\n0.747848 0.251988 0.248331 Mn\n0.251954 0.747948 0.751647 Mn\n0.999858 0.000207 0.500110 Mn\n0.249504 0.750458 0.250170 Mn\n0.750578 0.249419 0.749706 Mn\n0.500507 0.500040 0.999860 Mn\n0.836629 0.519947 0.348261 O\n0.337247 0.019125 0.848627 O\n0.662569 0.980769 0.151403 O\n0.163160 0.480003 0.651790 O\n0.479849 0.163291 0.348178 O\n0.980770 0.662619 0.848616 O\n0.019161 0.337336 0.151386 O\n0.519918 0.836633 0.651805 O\n0.778638 0.605781 0.090835 O\n0.280488 0.104129 0.587512 O\n0.719460 0.896342 0.412469 O\n0.221384 0.394117 0.909212 O\n0.104023 0.280612 0.412468 O\n0.605841 0.778538 0.909216 O\n0.394094 0.221348 0.090757 O\n0.896274 0.719486 0.587523 O\n0.254732 0.745166 0.433894 O\n0.754428 0.245596 0.934259 O\n0.245513 0.754370 0.065808 O\n0.745307 0.254814 0.566126 O\n0.433854 0.566317 0.257140 O\n0.934928 0.064883 0.754687 O\n0.065005 0.935056 0.245337 O\n0.566311 0.433837 0.742913 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.8510446498407935,
"density_atomic": 0.09475159056710945,
"volume": 422.15650165438973,
"volume_molar": 6.35571468927977,
"formula_full": "Ca2 Mn14 O24",
"formula_reduced": "CaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -336.25022591000004,
"energy_per_atom": -8.406255647750001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:52.658000Z",
"spacegroup": 12
},
{
"id": "mp-1222110",
"created_at": "2022-09-04T14:45:12.880737Z",
"structure_string": "Mn1 Ga2 Ni9\n1.0\n3.573218 0.000000 0.000000\n0.000000 3.573218 0.000000\n0.000000 0.000000 10.696833\nMn Ga Ni\n1 2 9\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.333394 Ga\n0.000000 0.000000 0.666606 Ga\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.330731 Ni\n0.500000 0.500000 0.669269 Ni\n0.500000 0.000000 0.161682 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.000000 0.838318 Ni\n0.000000 0.500000 0.161682 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.500000 0.838318 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Ni"
],
"chemical_system": "Ga-Mn-Ni",
"density": 8.785927692707487,
"density_atomic": 0.08786319756523298,
"volume": 136.575953670372,
"volume_molar": 6.8539968119518235,
"formula_full": "Mn1 Ga2 Ni9",
"formula_reduced": "MnGa2Ni9",
"formula_anonymous": "AB2C9",
"energy": -70.00067972,
"energy_per_atom": -5.833389976666666,
"energy_above_hull": null,
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"energy_uncorrected": -70.00067972,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.849000Z",
"spacegroup": 123
},
{
"id": "mp-27080",
"created_at": "2022-09-04T14:45:17.724345Z",
"structure_string": "Li4 Ni12 P16 O60\n1.0\n10.432805 0.000000 0.000000\n0.000000 6.424702 0.000000\n0.000000 0.171203 17.945214\nLi Ni P O\n4 12 16 60\ndirect\n0.221258 0.268590 0.499288 Li\n0.778742 0.268590 0.999288 Li\n0.577791 0.672376 0.596202 Li\n0.422209 0.672376 0.096202 Li\n0.757151 0.018049 0.135691 Ni\n0.253342 0.503420 0.364699 Ni\n0.253646 0.493311 0.829144 Ni\n0.242849 0.018049 0.635691 Ni\n0.746354 0.493311 0.329144 Ni\n0.746658 0.503420 0.864699 Ni\n0.752722 0.994283 0.671222 Ni\n0.506740 0.272513 0.243083 Ni\n0.992594 0.772240 0.756456 Ni\n0.007406 0.772240 0.256456 Ni\n0.493260 0.272513 0.743083 Ni\n0.247278 0.994283 0.171222 Ni\n0.267613 0.004670 0.324119 P\n0.745879 0.996551 0.288166 P\n0.478998 0.444358 0.950321 P\n0.231965 0.513993 0.676866 P\n0.017081 0.628523 0.928054 P\n0.753734 0.491661 0.712151 P\n0.521002 0.444358 0.450321 P\n0.484190 0.149795 0.074226 P\n0.976934 0.946853 0.549483 P\n0.023066 0.946853 0.049483 P\n0.732387 0.004670 0.824119 P\n0.982919 0.628523 0.428054 P\n0.246266 0.491661 0.212151 P\n0.515810 0.149795 0.574226 P\n0.768035 0.513993 0.176866 P\n0.254121 0.996551 0.788166 P\n0.242421 0.186080 0.376950 O\n0.651525 0.477779 0.232536 O\n0.208864 0.329074 0.625473 O\n0.952856 0.730312 0.508454 O\n0.437894 0.231314 0.993682 O\n0.574499 0.625737 0.493033 O\n0.292512 0.808130 0.369729 O\n0.861886 0.543003 0.769873 O\n0.106748 0.504171 0.439986 O\n0.880124 0.004064 0.043233 O\n0.137299 0.971095 0.732575 O\n0.151964 0.981413 0.267240 O\n0.621228 0.044457 0.766221 O\n0.866309 0.490182 0.413443 O\n0.910843 0.124352 0.505334 O\n0.362394 0.459764 0.268196 O\n0.123989 0.542031 0.737666 O\n0.348475 0.477779 0.732536 O\n0.929287 0.913154 0.628400 O\n0.782949 0.302630 0.664416 O\n0.707488 0.808130 0.869729 O\n0.363617 0.045528 0.729770 O\n0.791136 0.329074 0.125473 O\n0.381178 0.060230 0.560572 O\n0.517283 0.331617 0.629370 O\n0.757579 0.186080 0.876950 O\n0.217051 0.302630 0.164416 O\n0.570734 0.418975 0.371158 O\n0.848036 0.981413 0.767240 O\n0.482717 0.331617 0.129370 O\n0.119876 0.004064 0.543233 O\n0.611932 0.979903 0.596203 O\n0.138114 0.543003 0.269873 O\n0.717560 0.803102 0.335067 O\n0.070713 0.913154 0.128400 O\n0.745238 0.706002 0.127685 O\n0.047144 0.730312 0.008454 O\n0.637606 0.459764 0.768196 O\n0.992761 0.799914 0.369039 O\n0.876011 0.542031 0.237666 O\n0.274843 0.678683 0.161513 O\n0.725157 0.678683 0.661513 O\n0.089157 0.124352 0.005334 O\n0.562106 0.231314 0.493682 O\n0.230430 0.180786 0.839101 O\n0.893252 0.504171 0.939986 O\n0.769570 0.180786 0.339101 O\n0.388068 0.979903 0.096203 O\n0.007239 0.799914 0.869039 O\n0.636383 0.045528 0.229770 O\n0.282440 0.803102 0.835067 O\n0.133691 0.490182 0.913443 O\n0.862701 0.971095 0.232575 O\n0.425501 0.625737 0.993033 O\n0.378772 0.044457 0.266221 O\n0.618822 0.060230 0.060572 O\n0.372909 0.453135 0.452124 O\n0.627091 0.453135 0.952124 O\n0.254762 0.706002 0.627685 O\n0.429266 0.418975 0.871158 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.020091128633764,
"density_atomic": 0.07648655617958358,
"volume": 1202.8257591306929,
"volume_molar": 7.873463077433574,
"formula_full": "Li4 Ni12 P16 O60",
"formula_reduced": "LiNi3P4O15",
"formula_anonymous": "AB3C4D15",
"energy": -651.15376882,
"energy_per_atom": -7.07775835673913,
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"updated_at": "2021-11-28T01:37:05.777000Z",
"spacegroup": 7
},
{
"id": "mp-1026539",
"created_at": "2022-09-04T14:45:17.727875Z",
"structure_string": "Mg14 Nb1 Cr1\n1.0\n6.319077 0.060819 0.000000\n-3.106867 5.381252 0.000000\n0.000000 0.000000 10.025609\nMg Nb Cr\n14 1 1\ndirect\n0.166539 0.333269 0.625000 Mg\n0.167139 0.833569 0.625000 Mg\n0.664632 0.329699 0.125000 Mg\n0.665665 0.332598 0.625000 Mg\n0.664632 0.834931 0.125000 Mg\n0.665665 0.833065 0.625000 Mg\n0.328655 0.166124 0.366795 Mg\n0.328655 0.166124 0.883205 Mg\n0.328655 0.662532 0.366795 Mg\n0.328655 0.662532 0.883205 Mg\n0.840916 0.170459 0.371620 Mg\n0.840916 0.170459 0.878380 Mg\n0.840295 0.670148 0.369817 Mg\n0.840295 0.670148 0.880183 Mg\n0.159381 0.329690 0.125000 Nb\n0.169308 0.834653 0.125000 Cr\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Nb",
"Cr"
],
"chemical_system": "Cr-Mg-Nb",
"density": 2.3501247015093436,
"density_atomic": 0.046672991051539124,
"volume": 342.81068428487555,
"volume_molar": 12.902838717471502,
"formula_full": "Mg14 Nb1 Cr1",
"formula_reduced": "Mg14NbCr",
"formula_anonymous": "ABC14",
"energy": -39.99211069,
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"updated_at": "2021-11-28T01:37:06.194000Z",
"spacegroup": 38
},
{
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}