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{
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"results": [
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
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"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
},
{
"id": "mp-1225473",
"created_at": "2022-09-04T14:39:06.154522Z",
"structure_string": "Er2 Si2 Pd2\n1.0\n2.122062 5.161318 0.000000\n-2.122062 5.161318 0.000000\n0.000000 4.658680 5.130905\nEr Si Pd\n2 2 2\ndirect\n0.451675 0.451675 0.308419 Er\n0.548325 0.548325 0.691581 Er\n0.152579 0.152579 0.898461 Si\n0.847421 0.847421 0.101539 Si\n0.816650 0.816650 0.743174 Pd\n0.183350 0.183350 0.256826 Pd\n",
"nsites": 6,
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"elements": [
"Er",
"Si",
"Pd"
],
"chemical_system": "Er-Pd-Si",
"density": 8.916708826047207,
"density_atomic": 0.05338369061133506,
"volume": 112.39387781717004,
"volume_molar": 11.280862546287326,
"formula_full": "Er2 Si2 Pd2",
"formula_reduced": "ErSiPd",
"formula_anonymous": "ABC",
"energy": -36.03317776,
"energy_per_atom": -6.005529626666667,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.633000Z",
"spacegroup": 12
},
{
"id": "mp-1026812",
"created_at": "2022-09-04T14:39:06.153998Z",
"structure_string": "Rb1 Ce1 Mg14\n1.0\n6.739913 0.000000 -0.000000\n-3.369956 5.836935 -0.000000\n0.000000 0.000000 10.531829\nRb Ce Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Rb\n0.166667 0.333333 0.125000 Ce\n0.172957 0.836478 0.125000 Mg\n0.173480 0.836739 0.625000 Mg\n0.663522 0.327043 0.125000 Mg\n0.663261 0.326520 0.625000 Mg\n0.663522 0.836478 0.125000 Mg\n0.663261 0.836739 0.625000 Mg\n0.341323 0.158677 0.365935 Mg\n0.341323 0.158677 0.884065 Mg\n0.341323 0.682648 0.365935 Mg\n0.341323 0.682648 0.884065 Mg\n0.817352 0.158677 0.365935 Mg\n0.817352 0.158677 0.884065 Mg\n0.833333 0.666667 0.370668 Mg\n0.833333 0.666667 0.879332 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg-Rb",
"density": 2.267829432972223,
"density_atomic": 0.03861686695679865,
"volume": 414.3267245864217,
"volume_molar": 15.594586600557399,
"formula_full": "Rb1 Ce1 Mg14",
"formula_reduced": "RbCeMg14",
"formula_anonymous": "ABC14",
"energy": -26.84204854,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 187
},
{
"id": "mp-758113",
"created_at": "2022-09-04T14:39:06.152089Z",
"structure_string": "Li3 Fe6 Si6 O24\n1.0\n8.771839 0.000000 0.000000\n-2.631966 8.382166 0.000000\n-2.714645 -3.789574 7.451831\nLi Fe Si O\n3 6 6 24\ndirect\n0.061303 0.457580 0.232101 Li\n0.232925 0.056323 0.455906 Li\n0.537234 0.772606 0.938977 Li\n0.892661 0.718773 0.130046 Fe\n0.434598 0.621795 0.216830 Fe\n0.620730 0.211071 0.428741 Fe\n0.136465 0.901843 0.729767 Fe\n0.200851 0.428499 0.613222 Fe\n0.721550 0.133726 0.897703 Fe\n0.278672 0.868509 0.105463 Si\n0.798852 0.572268 0.383802 Si\n0.873085 0.099566 0.270465 Si\n0.379148 0.789673 0.573534 Si\n0.564547 0.387118 0.786345 Si\n0.098317 0.283334 0.875492 Si\n0.963531 0.962338 0.287756 O\n0.396903 0.753154 0.088418 O\n0.077429 0.742790 0.064779 O\n0.901556 0.576879 0.254999 O\n0.302288 0.387429 0.039829 O\n0.738332 0.029640 0.059115 O\n0.665724 0.665522 0.344125 O\n0.674888 0.366469 0.333739 O\n0.316474 0.654460 0.364535 O\n0.945542 0.674920 0.594862 O\n0.747374 0.085917 0.376464 O\n0.588726 0.936719 0.671893 O\n0.378616 0.036417 0.311160 O\n0.257924 0.902021 0.582914 O\n0.033805 0.304781 0.364104 O\n0.664731 0.349930 0.658965 O\n0.350341 0.670100 0.683448 O\n0.353648 0.314824 0.650335 O\n0.656077 0.600793 0.933285 O\n0.278773 0.943112 0.958017 O\n0.961343 0.285817 0.968164 O\n0.079309 0.383379 0.746728 O\n0.594235 0.269580 0.895890 O\n0.061011 0.080263 0.755328 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.7530386011248726,
"density_atomic": 0.07117946194100196,
"volume": 547.9108570998425,
"volume_molar": 8.460503347147428,
"formula_full": "Li3 Fe6 Si6 O24",
"formula_reduced": "LiFe2(SiO4)2",
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"updated_at": "2021-11-28T01:34:31.047000Z",
"spacegroup": 1
},
{
"id": "mp-775802",
"created_at": "2022-09-04T14:39:06.151436Z",
"structure_string": "Zr16 N16 O8\n1.0\n8.891957 0.000000 0.000000\n-2.973879 8.358012 0.000000\n-2.929871 -4.151756 7.247309\nZr N O\n16 16 8\ndirect\n0.500130 0.999845 0.987651 Zr\n0.748411 0.293054 0.535159 Zr\n0.216428 0.961536 0.248763 Zr\n0.719105 0.471220 0.247664 Zr\n0.242446 0.210923 0.953779 Zr\n0.010229 0.510235 0.006396 Zr\n0.535047 0.749545 0.293747 Zr\n0.997110 0.996714 0.505430 Zr\n0.502245 0.499749 0.509599 Zr\n0.970476 0.259388 0.212843 Zr\n0.461401 0.256593 0.717988 Zr\n0.028689 0.739231 0.777490 Zr\n0.752436 0.782790 0.034188 Zr\n0.789794 0.033793 0.760231 Zr\n0.281138 0.534171 0.745751 Zr\n0.251724 0.706624 0.466248 Zr\n0.728352 0.990443 0.959940 N\n0.513630 0.237664 0.967479 N\n0.770269 0.542257 0.528025 N\n0.769322 0.730807 0.262471 N\n0.464141 0.224487 0.455286 N\n0.049294 0.275554 0.013932 N\n0.957517 0.731890 0.991051 N\n0.963960 0.508325 0.237954 N\n0.275424 0.742490 0.226423 N\n0.537053 0.772478 0.543077 N\n0.227425 0.452381 0.466065 N\n0.546009 0.534445 0.775893 N\n0.988086 0.955212 0.726342 N\n0.225277 0.267484 0.734282 N\n0.030152 0.484007 0.758186 N\n0.266605 0.778801 0.730511 N\n0.764265 0.037917 0.488093 O\n0.274950 0.012054 0.047595 O\n0.735264 0.220400 0.274923 O\n0.450975 0.466982 0.223824 O\n0.227494 0.960891 0.503721 O\n0.725814 0.255702 0.767901 O\n0.014346 0.047479 0.277255 O\n0.487568 0.764443 0.036842 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 538.6133613405732,
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"formula_full": "Zr16 N16 O8",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
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"spacegroup": 1
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{
"id": "mp-3419",
"created_at": "2022-09-04T14:39:06.149107Z",
"structure_string": "Rb2 Au2 F8\n1.0\n-3.203340 3.203340 5.998567\n3.203340 -3.203340 5.998567\n3.203340 3.203340 -5.998567\nRb Au F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Rb\n0.750000 0.750000 0.000000 Rb\n0.500000 0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.460507 0.960507 0.190787 F\n0.230279 0.730279 0.190787 F\n0.539493 0.039493 0.809213 F\n0.039493 0.230279 0.500000 F\n0.769721 0.269721 0.809213 F\n0.269721 0.460507 0.500000 F\n0.960507 0.769721 0.500000 F\n0.730279 0.539493 0.500000 F\n",
"nsites": 12,
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],
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"density_atomic": 0.048737995907427376,
"volume": 246.21447346322407,
"volume_molar": 12.3561518028735,
"formula_full": "Rb2 Au2 F8",
"formula_reduced": "RbAuF4",
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"energy": -48.65884066,
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"updated_at": "2021-11-28T01:34:37.367000Z",
"spacegroup": 140
},
{
"id": "mp-1175812",
"created_at": "2022-09-04T14:39:06.143738Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.080165 0.000000 0.000000\n0.082415 5.921515 0.000000\n1.987779 0.175411 9.500033\nLi Mn Co O\n9 2 5 16\ndirect\n0.500948 0.250709 0.000443 Li\n0.252234 0.491760 0.254123 Li\n0.503865 0.752004 0.002253 Li\n0.248610 0.009791 0.254197 Li\n0.750204 0.002400 0.747742 Li\n0.751365 0.493574 0.746215 Li\n0.995792 0.748954 0.498276 Li\n0.996749 0.249215 0.499802 Li\n0.746748 0.250307 0.250916 Li\n0.001406 0.006730 0.002927 Mn\n0.747506 0.753742 0.250254 Mn\n0.501281 0.489158 0.492437 Co\n0.257058 0.746611 0.747728 Co\n0.001241 0.499836 0.002061 Co\n0.493935 0.998935 0.497216 Co\n0.259055 0.246896 0.745109 Co\n0.352281 0.995679 0.877431 O\n0.112107 0.247474 0.108336 O\n0.347799 0.499693 0.876478 O\n0.103442 0.774877 0.128073 O\n0.601587 0.759897 0.620280 O\n0.611901 0.256581 0.630288 O\n0.851904 0.517175 0.373256 O\n0.838642 0.981268 0.373412 O\n0.660469 0.519186 0.126369 O\n0.393991 0.740222 0.364803 O\n0.652390 0.989115 0.124469 O\n0.378012 0.238878 0.388300 O\n0.893737 0.231462 0.876610 O\n0.903907 0.755810 0.887385 O\n0.147690 0.998989 0.625659 O\n0.142143 0.503072 0.627154 O\n",
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],
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"density": 4.200998331514405,
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"volume": 285.7825885897798,
"volume_molar": 5.378196797640074,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -209.05652946,
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{
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