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{
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"results": [
{
"id": "mp-1213223",
"created_at": "2022-09-04T14:42:29.120053Z",
"structure_string": "Fe10 Ge6 O24\n1.0\n-3.472898 3.472898 9.619469\n3.472898 -3.472898 9.619469\n3.472898 3.472898 -9.619469\nFe Ge O\n10 6 24\ndirect\n0.116571 0.125000 0.491571 Fe\n0.633429 0.625000 0.508429 Fe\n0.875000 0.366571 0.991571 Fe\n0.375000 0.883429 0.008429 Fe\n0.978460 0.478460 0.500000 Fe\n0.521540 0.021540 0.500000 Fe\n0.771540 0.771540 0.000000 Fe\n0.228460 0.228460 0.000000 Fe\n0.250000 0.750000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.533565 0.125000 0.908565 Ge\n0.216435 0.625000 0.091435 Ge\n0.875000 0.783565 0.408565 Ge\n0.375000 0.466435 0.591435 Ge\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.179776 0.382125 0.263260 O\n0.118865 0.916515 0.736740 O\n0.617875 0.881135 0.797651 O\n0.570224 0.333485 0.702349 O\n0.083485 0.820224 0.202349 O\n0.631135 0.867875 0.297651 O\n0.132125 0.429776 0.763260 O\n0.666515 0.368865 0.236740 O\n0.856328 0.084692 0.346747 O\n0.737946 0.509581 0.653253 O\n0.915308 0.262054 0.771635 O\n0.893672 0.740419 0.728365 O\n0.490419 0.143672 0.228365 O\n0.012054 0.165308 0.271635 O\n0.834692 0.106328 0.846747 O\n0.259581 0.987946 0.153253 O\n0.289644 0.078764 0.758109 O\n0.320654 0.531534 0.241891 O\n0.921236 0.679346 0.210880 O\n0.460356 0.718466 0.289120 O\n0.468466 0.710356 0.789120 O\n0.429346 0.171236 0.710880 O\n0.828764 0.539644 0.258109 O\n0.281534 0.570654 0.741891 O\n",
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"elements": [
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"Ge",
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"density": 4.931624690335133,
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"volume": 464.0824519406048,
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"formula_full": "Fe10 Ge6 O24",
"formula_reduced": "Fe5(GeO4)3",
"formula_anonymous": "A3B5C12",
"energy": -304.96983623,
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"updated_at": "2021-11-28T01:35:48.591000Z",
"spacegroup": 122
},
{
"id": "mp-623092",
"created_at": "2022-09-04T14:42:38.885828Z",
"structure_string": "Gd16 Au8 O36\n1.0\n6.021022 0.000000 0.000000\n0.000000 11.896974 0.000000\n0.000000 0.000000 11.912018\nGd Au O\n16 8 36\ndirect\n0.240510 0.410170 0.510711 Gd\n0.740510 0.089830 0.010711 Gd\n0.259490 0.589830 0.010711 Gd\n0.759490 0.910170 0.510711 Gd\n0.303237 0.264088 0.159334 Gd\n0.740510 0.410170 0.989289 Gd\n0.696763 0.764088 0.159334 Gd\n0.696763 0.735912 0.840666 Gd\n0.759490 0.589830 0.489289 Gd\n0.303237 0.235912 0.840666 Gd\n0.259490 0.910170 0.989289 Gd\n0.196763 0.764088 0.340666 Gd\n0.196763 0.735912 0.659334 Gd\n0.803237 0.264088 0.340666 Gd\n0.240510 0.089830 0.489289 Gd\n0.803237 0.235912 0.659334 Gd\n0.078382 0.488910 0.771074 Au\n0.921618 0.988910 0.771074 Au\n0.421618 0.988910 0.728926 Au\n0.578382 0.488910 0.728926 Au\n0.921618 0.511090 0.228926 Au\n0.078382 0.011090 0.228926 Au\n0.421618 0.511090 0.271074 Au\n0.578382 0.011090 0.271074 Au\n0.940422 0.350813 0.162875 O\n0.124633 0.160887 0.303690 O\n0.439702 0.054894 0.886855 O\n0.939702 0.054894 0.613145 O\n0.624633 0.160887 0.196310 O\n0.060298 0.554894 0.613145 O\n0.110880 0.088875 0.075950 O\n0.610880 0.088875 0.424050 O\n0.940422 0.149187 0.837125 O\n0.375367 0.839113 0.803690 O\n0.889120 0.588875 0.075950 O\n0.875367 0.660887 0.303690 O\n0.610880 0.411125 0.575950 O\n0.389120 0.588875 0.424050 O\n0.559578 0.850813 0.337125 O\n0.440422 0.149187 0.662875 O\n0.476519 0.750000 0.000000 O\n0.560298 0.945106 0.113145 O\n0.889120 0.911125 0.924050 O\n0.976519 0.750000 0.500000 O\n0.439702 0.445106 0.113145 O\n0.440422 0.350813 0.337125 O\n0.124633 0.339113 0.696310 O\n0.023481 0.250000 0.500000 O\n0.059578 0.649187 0.837125 O\n0.375367 0.660887 0.196310 O\n0.875367 0.839113 0.696310 O\n0.110880 0.411125 0.924050 O\n0.059578 0.850813 0.162875 O\n0.560298 0.554894 0.886855 O\n0.624633 0.339113 0.803690 O\n0.939702 0.445106 0.386855 O\n0.559578 0.649187 0.662875 O\n0.523481 0.250000 0.000000 O\n0.389120 0.911125 0.575950 O\n0.060298 0.945106 0.386855 O\n",
"nsites": 60,
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"elements": [
"Gd",
"Au",
"O"
],
"chemical_system": "Au-Gd-O",
"density": 9.08366238820192,
"density_atomic": 0.0703168136581401,
"volume": 853.2809847116018,
"volume_molar": 8.564296996274456,
"formula_full": "Gd16 Au8 O36",
"formula_reduced": "Gd4Au2O9",
"formula_anonymous": "A2B4C9",
"energy": -598.45787379,
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"energy_uncorrected": -573.72587379,
"band_gap": 1.8703,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.811000Z",
"spacegroup": 60
},
{
"id": "mp-1219591",
"created_at": "2022-09-04T14:42:38.037409Z",
"structure_string": "Rb2 Co2 Ni2 F12\n1.0\n-3.650880 3.687788 5.117757\n3.650880 -3.687788 5.117757\n3.650880 3.687788 -5.117757\nRb Co Ni F\n2 2 2 12\ndirect\n0.370395 0.620395 0.750000 Rb\n0.629605 0.379605 0.250000 Rb\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.319411 0.069411 0.250000 F\n0.919384 0.669384 0.250000 F\n0.331574 0.687351 0.263074 F\n0.924277 0.068500 0.236926 F\n0.331574 0.068500 0.644223 F\n0.924277 0.687351 0.855777 F\n0.680589 0.930589 0.750000 F\n0.080616 0.330616 0.750000 F\n0.668426 0.312649 0.736926 F\n0.075723 0.931500 0.763074 F\n0.668426 0.931500 0.355777 F\n0.075723 0.312649 0.144223 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Co",
"Ni",
"F"
],
"chemical_system": "Co-F-Ni-Rb",
"density": 3.8207742560768274,
"density_atomic": 0.06530844563923427,
"volume": 275.6151953061709,
"volume_molar": 9.221075009603625,
"formula_full": "Rb2 Co2 Ni2 F12",
"formula_reduced": "RbCoNiF6",
"formula_anonymous": "ABCD6",
"energy": -94.92263895,
"energy_per_atom": -5.273479941666667,
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"band_gap": 0.964,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.256000Z",
"spacegroup": 74
},
{
"id": "mp-1520023",
"created_at": "2022-09-04T14:42:28.344969Z",
"structure_string": "Ba1 Ca1 Pr1 Fe1 O6\n1.0\n0.000000 -4.184983 -4.184983\n4.184983 0.000000 -4.184983\n4.184983 -4.184983 0.000000\nBa Ca Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.774196 0.225804 0.225804 O\n0.225804 0.774196 0.774196 O\n0.774196 0.225804 0.774196 O\n0.225804 0.774196 0.225804 O\n0.774196 0.774196 0.225804 O\n0.225804 0.225804 0.774196 O\n",
"nsites": 10,
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"elements": [
"Ba",
"Ca",
"Pr",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Pr",
"density": 5.325718273526546,
"density_atomic": 0.06821641779404966,
"volume": 146.59227680630678,
"volume_molar": 8.827993252564628,
"formula_full": "Ba1 Ca1 Pr1 Fe1 O6",
"formula_reduced": "BaCaPrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -71.93327981,
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"updated_at": "2021-11-28T01:35:47.776000Z",
"spacegroup": 216
},
{
"id": "mp-1249661",
"created_at": "2022-09-04T14:42:38.094048Z",
"structure_string": "Li12 Mn12 Si12 O48\n1.0\n18.897464 0.000076 0.003901\n0.000033 8.120718 0.000023\n0.001146 0.000016 5.550146\nLi Mn Si O\n12 12 12 48\ndirect\n0.082966 0.575887 0.007284 Li\n0.083641 0.078900 0.500398 Li\n0.249579 0.921955 0.017427 Li\n0.250415 0.421949 0.517487 Li\n0.416367 0.578905 0.000463 Li\n0.417027 0.075887 0.507338 Li\n0.582962 0.924082 0.007339 Li\n0.583637 0.421087 0.500408 Li\n0.749576 0.578071 0.017426 Li\n0.750412 0.078068 0.517481 Li\n0.916365 0.921083 0.000377 Li\n0.917029 0.424116 0.507344 Li\n0.999535 0.249035 0.990494 Mn\n0.000430 0.750917 0.490592 Mn\n0.166935 0.750113 0.510213 Mn\n0.166765 0.249984 0.016949 Mn\n0.333222 0.749930 0.516773 Mn\n0.333048 0.250065 0.010408 Mn\n0.499542 0.250921 0.990521 Mn\n0.500460 0.749036 0.490658 Mn\n0.666910 0.749940 0.510164 Mn\n0.666734 0.250236 0.016790 Mn\n0.833223 0.750094 0.516755 Mn\n0.833062 0.249901 0.010342 Mn\n0.083260 0.903845 0.994747 Si\n0.083622 0.404582 0.504141 Si\n0.249790 0.596185 0.018273 Si\n0.250225 0.096189 0.518330 Si\n0.416390 0.904556 0.004214 Si\n0.416732 0.403818 0.494798 Si\n0.583252 0.596151 0.994794 Si\n0.583600 0.095385 0.504154 Si\n0.749786 0.903840 0.018239 Si\n0.750226 0.403841 0.518292 Si\n0.916390 0.595440 0.004149 Si\n0.916756 0.096155 0.494726 Si\n0.988424 0.983747 0.491692 O\n0.011579 0.016177 0.991673 O\n0.012315 0.517947 0.496058 O\n0.081029 0.277250 0.739877 O\n0.085770 0.277797 0.266537 O\n0.083614 0.773700 0.224173 O\n0.083145 0.781157 0.749643 O\n0.154488 0.017207 0.006208 O\n0.155161 0.516995 0.515069 O\n0.178403 0.483029 0.015883 O\n0.178760 0.983351 0.507824 O\n0.250972 0.226599 0.289407 O\n0.249385 0.219675 0.763420 O\n0.249097 0.726619 0.789310 O\n0.250584 0.719703 0.263389 O\n0.321242 0.483296 0.007870 O\n0.321602 0.982992 0.515932 O\n0.344835 0.016980 0.015120 O\n0.345515 0.517189 0.506209 O\n0.416909 0.281119 0.249695 O\n0.416363 0.273681 0.724253 O\n0.414286 0.777767 0.766652 O\n0.418938 0.777240 0.240014 O\n0.487686 0.017983 0.996116 O\n0.488425 0.516186 0.491779 O\n0.511577 0.483803 0.991727 O\n0.512303 0.981983 0.496158 O\n0.581030 0.222737 0.739906 O\n0.585744 0.222185 0.266530 O\n0.583601 0.726249 0.224246 O\n0.583125 0.718818 0.749733 O\n0.654478 0.482806 0.006226 O\n0.655157 0.982995 0.515039 O\n0.678397 0.016995 0.015876 O\n0.678753 0.516681 0.507810 O\n0.749385 0.280358 0.763405 O\n0.750965 0.273418 0.289378 O\n0.750599 0.780319 0.263323 O\n0.749081 0.773418 0.789257 O\n0.821240 0.016725 0.007806 O\n0.821592 0.517019 0.515915 O\n0.844829 0.483024 0.015065 O\n0.845514 0.982803 0.506194 O\n0.916915 0.218876 0.249641 O\n0.916381 0.226305 0.724200 O\n0.914297 0.722198 0.766519 O\n0.918948 0.722752 0.239900 O\n0.987688 0.481998 0.996049 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.601985426201337,
"density_atomic": 0.0986227119769243,
"volume": 851.7307861058849,
"volume_molar": 6.106241289946538,
"formula_full": "Li12 Mn12 Si12 O48",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -654.98854006,
"energy_per_atom": -7.7974826197619045,
"energy_above_hull": null,
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"energy_uncorrected": -601.99654006,
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"updated_at": "2021-11-28T01:35:53.628000Z",
"spacegroup": 33
},
{
"id": "mp-772168",
"created_at": "2022-09-04T14:42:38.094689Z",
"structure_string": "Li4 Fe3 Ni5 O16\n1.0\n5.740767 -0.006770 -0.006455\n-2.876254 4.982347 0.000152\n-0.006306 -0.003368 9.496800\nLi Fe Ni O\n4 3 5 16\ndirect\n0.340616 0.670313 0.887982 Li\n0.996631 0.998347 0.996129 Li\n0.992269 0.996109 0.499429 Li\n0.667041 0.333510 0.391959 Li\n0.170223 0.831773 0.214408 Fe\n0.170232 0.338485 0.214402 Fe\n0.337384 0.168682 0.716077 Fe\n0.330327 0.665180 0.494288 Ni\n0.660395 0.830222 0.213723 Ni\n0.671470 0.335773 0.988116 Ni\n0.830497 0.661455 0.715303 Ni\n0.830482 0.169041 0.715304 Ni\n0.156045 0.840687 0.607809 O\n0.032361 0.516176 0.333512 O\n0.350529 0.675294 0.099081 O\n0.977996 0.989017 0.315174 O\n0.993137 0.996534 0.808543 O\n0.156081 0.315321 0.607818 O\n0.486305 0.964282 0.333384 O\n0.486344 0.522074 0.333391 O\n0.323593 0.161831 0.104343 O\n0.681674 0.840870 0.608011 O\n0.521858 0.484966 0.829810 O\n0.521787 0.036913 0.829795 O\n0.671597 0.335849 0.612913 O\n0.838037 0.683408 0.104081 O\n0.967089 0.483518 0.828976 O\n0.838001 0.154669 0.104077 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.555943618442612,
"density_atomic": 0.10315090218523339,
"volume": 271.44697144498997,
"volume_molar": 5.838185253276536,
"formula_full": "Li4 Fe3 Ni5 O16",
"formula_reduced": "Li4Fe3Ni5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -177.43835867,
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"updated_at": "2021-11-28T01:36:04.458000Z",
"spacegroup": 8
},
{
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