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{
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{
"id": "mp-757021",
"created_at": "2022-09-04T14:44:39.414637Z",
"structure_string": "K1 Gd1 O2\n1.0\n6.363494 -1.771371 0.000000\n6.363494 1.771371 0.000000\n5.870407 0.000000 3.028223\nK Gd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Gd\n0.229239 0.229239 0.229239 O\n0.770761 0.770761 0.770761 O\n",
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"elements": [
"K",
"Gd",
"O"
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"density": 5.554200833141858,
"density_atomic": 0.058591817873839463,
"volume": 68.26891783103305,
"volume_molar": 10.278125817783874,
"formula_full": "K1 Gd1 O2",
"formula_reduced": "KGdO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:02.930000Z",
"spacegroup": 166
},
{
"id": "mp-757019",
"created_at": "2022-09-04T14:43:09.399730Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n-0.000012 0.000682 4.799315\n10.414403 -0.000004 -0.000025\n-0.000004 6.243501 0.000883\nLi Fe P O\n4 4 4 16\ndirect\n0.494999 0.212857 0.750001 Li\n0.994994 0.287142 0.250003 Li\n0.005006 0.712857 0.749997 Li\n0.505001 0.787142 0.250000 Li\n0.999999 0.999999 0.499994 Fe\n0.499994 0.500000 0.000008 Fe\n0.000003 0.000002 0.999999 Fe\n0.500008 0.500005 0.499999 Fe\n0.420439 0.095988 0.249974 P\n0.920448 0.404009 0.749974 P\n0.079552 0.595990 0.250026 P\n0.579560 0.904011 0.750026 P\n0.712017 0.044742 0.749972 O\n0.212020 0.455263 0.249976 O\n0.787978 0.544737 0.750024 O\n0.287983 0.955258 0.250027 O\n0.745948 0.087705 0.249957 O\n0.245962 0.412287 0.749962 O\n0.754038 0.587713 0.250037 O\n0.254051 0.912295 0.750041 O\n0.302077 0.160109 0.045772 O\n0.302200 0.160091 0.454319 O\n0.802187 0.339904 0.954316 O\n0.802084 0.339895 0.545771 O\n0.197810 0.660096 0.045687 O\n0.197917 0.660104 0.454228 O\n0.697802 0.839908 0.545681 O\n0.697922 0.839891 0.954228 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.357816141816954,
"density_atomic": 0.08972556869610239,
"volume": 312.06266404212045,
"volume_molar": 6.711733174293714,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -210.21727743,
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"is_magnetic": true,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.301000Z",
"spacegroup": 62
},
{
"id": "mp-757018",
"created_at": "2022-09-04T14:41:35.846178Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n4.129958 2.883025 -0.015488\n-4.129968 2.883039 0.015473\n-0.466262 -0.000042 15.933794\nLi Co P O\n4 4 4 16\ndirect\n0.299214 0.750040 0.742862 Li\n0.249967 0.700791 0.242865 Li\n0.749967 0.299295 0.757115 Li\n0.700712 0.250039 0.257110 Li\n0.919400 0.605516 0.582328 Co\n0.394478 0.080595 0.082327 Co\n0.605567 0.919412 0.917668 Co\n0.080586 0.394434 0.417669 Co\n0.250099 0.277938 0.629016 P\n0.277983 0.250137 0.870990 P\n0.722060 0.749899 0.129018 P\n0.749860 0.722019 0.370989 P\n0.082344 0.390348 0.690838 O\n0.609654 0.917650 0.190839 O\n0.390376 0.082341 0.809172 O\n0.917660 0.609623 0.309172 O\n0.954857 0.181374 0.863529 O\n0.818627 0.045144 0.363529 O\n0.181329 0.954776 0.636491 O\n0.045224 0.818662 0.136492 O\n0.435086 0.569361 0.852897 O\n0.430640 0.564919 0.352897 O\n0.569358 0.435032 0.647096 O\n0.564963 0.430636 0.147094 O\n0.155940 0.364297 0.540773 O\n0.635702 0.844059 0.040772 O\n0.364393 0.156049 0.959228 O\n0.843954 0.635615 0.459228 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.815924320952986,
"density_atomic": 0.07380076308419639,
"volume": 379.3998710833911,
"volume_molar": 8.159997957107267,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.44692973,
"energy_per_atom": -7.230247490357143,
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"energy_uncorrected": -184.90292973,
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"total_magnetization": 5.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.519000Z",
"spacegroup": 15
},
{
"id": "mp-757017",
"created_at": "2022-09-04T14:40:26.727410Z",
"structure_string": "Li12 Mn4 Si24 O60\n1.0\n8.018271 0.000000 0.000000\n0.000000 9.726021 0.000000\n0.000000 0.000000 14.942686\nLi Mn Si O\n12 4 24 60\ndirect\n0.750000 0.083679 0.933756 Li\n0.750000 0.416321 0.433756 Li\n0.001160 0.502095 0.758117 Li\n0.498840 0.502095 0.758117 Li\n0.501160 0.497905 0.241883 Li\n0.998840 0.497905 0.241883 Li\n0.250000 0.583679 0.566244 Li\n0.250000 0.916321 0.066244 Li\n0.501160 0.002095 0.741883 Li\n0.998840 0.002095 0.741883 Li\n0.498840 0.997905 0.258117 Li\n0.001160 0.997905 0.258117 Li\n0.750000 0.253357 0.748690 Mn\n0.750000 0.246643 0.248690 Mn\n0.250000 0.746643 0.251310 Mn\n0.250000 0.753357 0.751310 Mn\n0.250000 0.023494 0.598579 Si\n0.250000 0.022023 0.400631 Si\n0.437968 0.206749 0.899779 Si\n0.062032 0.206749 0.899779 Si\n0.059912 0.205226 0.100705 Si\n0.440088 0.205226 0.100705 Si\n0.059912 0.294774 0.600705 Si\n0.437968 0.293251 0.399779 Si\n0.440088 0.294774 0.600705 Si\n0.062032 0.293251 0.399779 Si\n0.250000 0.477977 0.900631 Si\n0.250000 0.476506 0.098579 Si\n0.750000 0.522023 0.099369 Si\n0.750000 0.523494 0.901421 Si\n0.562032 0.706749 0.600221 Si\n0.937968 0.706749 0.600221 Si\n0.940088 0.705226 0.399295 Si\n0.559912 0.705226 0.399295 Si\n0.940088 0.794774 0.899295 Si\n0.562032 0.793251 0.100221 Si\n0.937968 0.793251 0.100221 Si\n0.559912 0.794774 0.899295 Si\n0.750000 0.976506 0.401421 Si\n0.750000 0.977977 0.599369 Si\n0.750000 0.049175 0.500172 O\n0.750000 0.082017 0.682227 O\n0.750000 0.078483 0.317659 O\n0.411924 0.127482 0.607355 O\n0.088076 0.127482 0.607355 O\n0.412816 0.125670 0.390935 O\n0.087184 0.125670 0.390935 O\n0.250000 0.138616 0.891850 O\n0.250000 0.132657 0.101806 O\n0.927859 0.147682 0.830522 O\n0.572141 0.147682 0.830522 O\n0.943850 0.152863 0.179854 O\n0.556150 0.152863 0.179854 O\n0.516866 0.168715 0.000131 O\n0.983134 0.168715 0.000131 O\n0.516866 0.331285 0.500131 O\n0.983134 0.331285 0.500131 O\n0.927859 0.352318 0.330522 O\n0.943850 0.347137 0.679854 O\n0.556150 0.347137 0.679854 O\n0.572141 0.352318 0.330522 O\n0.250000 0.367343 0.601806 O\n0.250000 0.361384 0.391850 O\n0.087184 0.374330 0.890935 O\n0.412816 0.374330 0.890935 O\n0.411924 0.372518 0.107355 O\n0.088076 0.372518 0.107355 O\n0.750000 0.421517 0.817659 O\n0.750000 0.417983 0.182227 O\n0.750000 0.450825 0.000172 O\n0.250000 0.549175 0.999828 O\n0.250000 0.582017 0.817773 O\n0.250000 0.578483 0.182341 O\n0.912816 0.625670 0.109065 O\n0.587184 0.625670 0.109065 O\n0.911924 0.627482 0.892645 O\n0.588076 0.627482 0.892645 O\n0.750000 0.632657 0.398194 O\n0.750000 0.638616 0.608150 O\n0.443850 0.652863 0.320146 O\n0.056150 0.652863 0.320146 O\n0.427859 0.647682 0.669478 O\n0.072141 0.647682 0.669478 O\n0.016866 0.668715 0.499869 O\n0.483134 0.668715 0.499869 O\n0.016866 0.831285 0.999869 O\n0.483134 0.831285 0.999869 O\n0.443850 0.847137 0.820146 O\n0.427859 0.852318 0.169478 O\n0.056150 0.847137 0.820146 O\n0.072141 0.852318 0.169478 O\n0.750000 0.867343 0.898194 O\n0.750000 0.861384 0.108150 O\n0.588076 0.872518 0.392645 O\n0.587184 0.874330 0.609065 O\n0.912816 0.874330 0.609065 O\n0.911924 0.872518 0.392645 O\n0.250000 0.921517 0.682341 O\n0.250000 0.917983 0.317773 O\n0.250000 0.950825 0.499828 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7602448430881776,
"density_atomic": 0.08581345667270662,
"volume": 1165.3183996701239,
"volume_molar": 7.017711433031424,
"formula_full": "Li12 Mn4 Si24 O60",
"formula_reduced": "Li3Mn(Si2O5)3",
"formula_anonymous": "AB3C6D15",
"energy": -781.97247001,
"energy_per_atom": -7.8197247001,
"energy_above_hull": null,
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"energy_uncorrected": -734.08047001,
"band_gap": 3.5618000000000003,
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"total_magnetization": 15.9999749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.827000Z",
"spacegroup": 62
},
{
"id": "mp-757016",
"created_at": "2022-09-04T14:45:12.177589Z",
"structure_string": "Ti5 Fe7 O18\n1.0\n5.563056 0.000000 0.000000\n-0.805726 7.588614 0.000000\n-2.363345 -3.784094 7.746269\nTi Fe O\n5 7 18\ndirect\n0.704702 0.147616 0.000688 Ti\n0.626254 0.187291 0.667402 Ti\n0.288751 0.849411 0.994393 Ti\n0.382471 0.809067 0.334852 Ti\n0.963162 0.522971 0.337624 Ti\n0.291159 0.357235 0.996163 Fe\n0.037835 0.480449 0.664206 Fe\n0.710022 0.643976 0.998908 Fe\n0.965302 0.025238 0.336994 Fe\n0.374724 0.307444 0.330371 Fe\n0.619740 0.683466 0.666658 Fe\n0.042859 0.980227 0.666560 Fe\n0.416929 0.154249 0.793984 O\n0.909498 0.179158 0.871329 O\n0.292728 0.559078 0.896308 O\n0.041499 0.788377 0.782945 O\n0.367107 0.112356 0.448732 O\n0.724225 0.460017 0.757933 O\n0.600422 0.873449 0.911177 O\n0.928402 0.187440 0.561681 O\n0.255235 0.511311 0.528673 O\n0.753532 0.489459 0.460421 O\n0.059831 0.800450 0.418595 O\n0.390403 0.131356 0.090271 O\n0.274110 0.537454 0.240747 O\n0.946440 0.206061 0.222527 O\n0.619663 0.882931 0.552439 O\n0.721619 0.446240 0.117035 O\n0.089204 0.831242 0.136415 O\n0.602171 0.854980 0.213970 O\n",
"nsites": 30,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.662689091729245,
"density_atomic": 0.09173874315172026,
"volume": 327.0155985283678,
"volume_molar": 6.564446550178265,
"formula_full": "Ti5 Fe7 O18",
"formula_reduced": "Ti5Fe7O18",
"formula_anonymous": "A5B7C18",
"energy": -263.84746969,
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"updated_at": "2021-11-28T01:36:49.610000Z",
"spacegroup": 1
},
{
"id": "mp-757013",
"created_at": "2022-09-04T14:44:10.038004Z",
"structure_string": "Li8 Mn8 Si16 O48\n1.0\n5.154791 0.000000 0.000000\n0.000000 8.966275 0.000000\n0.000000 0.000000 18.607817\nLi Mn Si O\n8 8 16 48\ndirect\n0.632841 0.660665 0.122800 Li\n0.132841 0.839335 0.122800 Li\n0.132841 0.339335 0.377200 Li\n0.632841 0.160665 0.377200 Li\n0.367159 0.839335 0.622800 Li\n0.867159 0.660665 0.622800 Li\n0.367159 0.339335 0.877200 Li\n0.867159 0.160665 0.877200 Li\n0.638584 0.001896 0.123877 Mn\n0.138584 0.498104 0.123877 Mn\n0.138584 0.998104 0.376123 Mn\n0.638584 0.501896 0.376123 Mn\n0.361416 0.498104 0.623877 Mn\n0.861416 0.001896 0.623877 Mn\n0.361416 0.998104 0.876123 Mn\n0.861416 0.501896 0.876123 Mn\n0.710299 0.338210 0.027278 Si\n0.210299 0.161790 0.027278 Si\n0.437113 0.343077 0.228143 Si\n0.937113 0.156923 0.228143 Si\n0.437113 0.843077 0.271857 Si\n0.937113 0.656923 0.271857 Si\n0.710299 0.838210 0.472722 Si\n0.210299 0.661790 0.472722 Si\n0.789701 0.338210 0.527278 Si\n0.289701 0.161790 0.527278 Si\n0.062887 0.343077 0.728143 Si\n0.562887 0.156923 0.728143 Si\n0.062887 0.843077 0.771857 Si\n0.562887 0.656923 0.771857 Si\n0.789701 0.838210 0.972722 Si\n0.289701 0.661790 0.972722 Si\n0.900673 0.193909 0.053097 O\n0.400673 0.306091 0.053097 O\n0.798943 0.849651 0.059648 O\n0.298943 0.650349 0.059648 O\n0.826907 0.481372 0.069266 O\n0.326907 0.018628 0.069266 O\n0.455913 0.850334 0.185807 O\n0.955913 0.649666 0.185807 O\n0.934005 0.997025 0.186298 O\n0.434005 0.502975 0.186298 O\n0.159631 0.273503 0.196303 O\n0.659631 0.226497 0.196303 O\n0.159631 0.773503 0.303697 O\n0.659631 0.726497 0.303697 O\n0.934005 0.497025 0.313702 O\n0.434005 0.002975 0.313702 O\n0.455913 0.350334 0.314193 O\n0.955913 0.149666 0.314193 O\n0.826907 0.981372 0.430734 O\n0.326907 0.518628 0.430734 O\n0.798943 0.349651 0.440352 O\n0.298943 0.150349 0.440352 O\n0.400673 0.806091 0.446903 O\n0.900673 0.693909 0.446903 O\n0.099327 0.306091 0.553097 O\n0.599327 0.193909 0.553097 O\n0.701057 0.849651 0.559648 O\n0.201057 0.650349 0.559648 O\n0.673093 0.481372 0.569266 O\n0.173093 0.018628 0.569266 O\n0.044087 0.850334 0.685807 O\n0.544087 0.649666 0.685807 O\n0.565995 0.997025 0.686298 O\n0.065995 0.502975 0.686298 O\n0.340369 0.273503 0.696303 O\n0.840369 0.226497 0.696303 O\n0.340369 0.773503 0.803697 O\n0.840369 0.726497 0.803697 O\n0.565995 0.497025 0.813702 O\n0.065995 0.002975 0.813702 O\n0.044087 0.350334 0.814193 O\n0.544087 0.149666 0.814193 O\n0.673093 0.981372 0.930734 O\n0.173093 0.518628 0.930734 O\n0.701057 0.349651 0.940352 O\n0.201057 0.150349 0.940352 O\n0.099327 0.806091 0.946903 O\n0.599327 0.693909 0.946903 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.306195732932983,
"density_atomic": 0.09301895245545606,
"volume": 860.039786389871,
"volume_molar": 6.474100816050169,
"formula_full": "Li8 Mn8 Si16 O48",
"formula_reduced": "LiMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -634.36331507,
"energy_per_atom": -7.929541438375,
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"updated_at": "2021-11-28T01:36:34.685000Z",
"spacegroup": 61
},
{
"id": "mp-757012",
"created_at": "2022-09-04T14:42:17.325065Z",
"structure_string": "Li6 Ti2 V6 O16\n1.0\n2.957625 -5.122757 0.000000\n2.957625 5.122757 0.000000\n0.000000 0.000000 9.668699\nLi Ti V O\n6 2 6 16\ndirect\n0.827462 0.172538 0.557693 Li\n0.827462 0.654924 0.557693 Li\n0.345076 0.172538 0.557693 Li\n0.654924 0.827462 0.057693 Li\n0.172538 0.345076 0.057693 Li\n0.172538 0.827462 0.057693 Li\n0.666667 0.333333 0.004892 Ti\n0.333333 0.666667 0.504892 Ti\n0.830730 0.169270 0.285641 V\n0.830730 0.661459 0.285641 V\n0.338541 0.169270 0.285641 V\n0.661459 0.830730 0.785641 V\n0.169270 0.338541 0.785641 V\n0.169270 0.830730 0.785641 V\n0.000000 0.000000 0.177885 O\n0.000000 0.000000 0.677885 O\n0.833057 0.166943 0.911191 O\n0.964232 0.482116 0.153582 O\n0.517884 0.035768 0.153582 O\n0.666667 0.333333 0.400094 O\n0.833057 0.666114 0.911191 O\n0.517884 0.482116 0.153582 O\n0.333886 0.166943 0.911191 O\n0.666114 0.833057 0.411191 O\n0.482116 0.517884 0.653582 O\n0.482116 0.964232 0.653582 O\n0.333333 0.666667 0.900094 O\n0.166943 0.333886 0.411191 O\n0.035768 0.517884 0.653582 O\n0.166943 0.833057 0.411191 O\n",
"nsites": 30,
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"elements": [
"Li",
"Ti",
"V",
"O"
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