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{
"id": "mp-796827",
"created_at": "2022-09-04T14:45:04.790578Z",
"structure_string": "Li2 Fe5 Si4 O14\n1.0\n7.643531 0.000000 0.000000\n-3.414785 7.366959 0.000000\n-1.358116 -0.809237 5.315593\nLi Fe Si O\n2 5 4 14\ndirect\n0.453676 0.231342 0.101472 Li\n0.546324 0.768658 0.898528 Li\n0.000000 0.000000 0.000000 Fe\n0.809909 0.074261 0.390713 Fe\n0.704967 0.637850 0.579791 Fe\n0.295033 0.362150 0.420209 Fe\n0.190091 0.925739 0.609287 Fe\n0.862866 0.498855 0.223546 Si\n0.391022 0.788550 0.206864 Si\n0.608978 0.211450 0.793136 Si\n0.137134 0.501145 0.776454 Si\n0.569437 0.885228 0.179948 O\n0.960489 0.792679 0.339535 O\n0.277414 0.526857 0.016627 O\n0.736506 0.404386 0.324409 O\n0.268071 0.020860 0.183992 O\n0.439467 0.691774 0.406614 O\n0.018315 0.313956 0.225701 O\n0.981685 0.686044 0.774299 O\n0.560533 0.308226 0.593386 O\n0.731929 0.979140 0.816008 O\n0.263494 0.595614 0.675591 O\n0.722586 0.473143 0.983373 O\n0.039511 0.207321 0.660465 O\n0.430563 0.114772 0.820052 O\n",
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"volume": 299.318806581836,
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"formula_full": "Li2 Fe5 Si4 O14",
"formula_reduced": "Li2Fe5(Si2O7)2",
"formula_anonymous": "A2B4C5D14",
"energy": -147.46203225,
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"updated_at": "2021-11-28T01:36:53.171000Z",
"spacegroup": 2
},
{
"id": "mp-796968",
"created_at": "2022-09-04T14:45:38.597684Z",
"structure_string": "Li5 Fe3 Co2 O10\n1.0\n5.067870 0.000000 0.000000\n-1.028731 5.083299 0.000000\n-1.508612 -2.779454 7.259843\nLi Fe Co O\n5 3 2 10\ndirect\n0.387206 0.086455 0.413115 Li\n0.833346 0.740860 0.772445 Li\n0.500000 0.500000 0.500000 Li\n0.166654 0.259140 0.227555 Li\n0.612794 0.913545 0.586885 Li\n0.000000 0.500000 0.000000 Fe\n0.906351 0.108397 0.892561 Fe\n0.093649 0.891603 0.107439 Fe\n0.733857 0.326259 0.682678 Co\n0.266143 0.673741 0.317322 Co\n0.320926 0.384830 0.863720 O\n0.443905 0.817132 0.948773 O\n0.043327 0.222214 0.545819 O\n0.757315 0.003905 0.234959 O\n0.115445 0.569840 0.663826 O\n0.884555 0.430160 0.336174 O\n0.242685 0.996095 0.765041 O\n0.956673 0.777786 0.454181 O\n0.556095 0.182868 0.051227 O\n0.679074 0.615170 0.136280 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Fe-Li-O",
"density": 4.262680730921893,
"density_atomic": 0.10693789849003241,
"volume": 187.02443457745883,
"volume_molar": 5.631437352924341,
"formula_full": "Li5 Fe3 Co2 O10",
"formula_reduced": "Li5Fe3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -76.72072725000001,
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"updated_at": "2021-11-28T01:37:11.306000Z",
"spacegroup": 2
},
{
"id": "mp-796986",
"created_at": "2022-09-04T14:46:36.041762Z",
"structure_string": "Li5 V3 Co2 O10\n1.0\n5.095758 0.000000 0.000000\n-0.984089 5.135041 0.000000\n-1.736825 -2.728243 7.229240\nLi V Co O\n5 3 2 10\ndirect\n0.350380 0.082352 0.421728 Li\n0.833844 0.736605 0.773868 Li\n0.500000 0.500000 0.500000 Li\n0.166156 0.263395 0.226132 Li\n0.649620 0.917648 0.578272 Li\n0.000000 0.500000 0.000000 V\n0.919919 0.127885 0.881823 V\n0.080081 0.872115 0.118177 V\n0.727362 0.316343 0.680477 Co\n0.272638 0.683657 0.319523 Co\n0.306689 0.357187 0.871910 O\n0.429817 0.814796 0.958374 O\n0.044364 0.203231 0.550354 O\n0.801438 0.025795 0.223006 O\n0.137559 0.561957 0.671857 O\n0.862441 0.438043 0.328143 O\n0.198562 0.974205 0.776994 O\n0.955636 0.796769 0.449646 O\n0.570183 0.185204 0.041626 O\n0.693311 0.642813 0.128090 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.085269283390784,
"density_atomic": 0.10572669155140253,
"volume": 189.16698996748931,
"volume_molar": 5.695951203648643,
"formula_full": "Li5 V3 Co2 O10",
"formula_reduced": "Li5V3(CoO5)2",
"formula_anonymous": "A2B3C5D10",
"energy": -79.67327970999999,
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"updated_at": "2021-11-28T01:37:40.184000Z",
"spacegroup": 2
},
{
"id": "mp-797",
"created_at": "2022-09-04T14:39:19.950374Z",
"structure_string": "Dy1 Pd3\n1.0\n4.128562 0.000000 0.000000\n0.000000 4.128562 0.000000\n0.000000 0.000000 4.128562\nDy Pd\n1 3\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
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"density": 11.367982669908116,
"density_atomic": 0.05684124196204373,
"volume": 70.37143915101358,
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"formula_full": "Dy1 Pd3",
"formula_reduced": "DyPd3",
"formula_anonymous": "AB3",
"energy": -23.72829283,
"energy_per_atom": -5.9320732075,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.410000Z",
"spacegroup": 221
},
{
"id": "mp-797052",
"created_at": "2022-09-04T14:40:13.224790Z",
"structure_string": "Mg10 Fe1 O11\n1.0\n6.761580 0.000000 0.000000\n-2.030199 6.454684 0.000000\n-0.698765 -1.635102 4.910411\nMg Fe O\n10 1 11\ndirect\n0.816226 0.953021 0.091162 Mg\n0.183774 0.046979 0.908838 Mg\n0.638538 0.409127 0.181987 Mg\n0.456861 0.864004 0.273653 Mg\n0.090826 0.773363 0.454065 Mg\n0.273128 0.320763 0.363828 Mg\n0.726872 0.679237 0.636172 Mg\n0.909174 0.226637 0.545935 Mg\n0.361462 0.590873 0.818013 Mg\n0.543139 0.135996 0.726347 Mg\n0.000000 0.500000 0.000000 Fe\n0.674251 0.546376 0.905997 O\n0.137182 0.911099 0.181691 O\n0.500000 0.000000 0.000000 O\n0.773463 0.817741 0.363535 O\n0.325749 0.453624 0.094003 O\n0.953358 0.359007 0.278430 O\n0.408950 0.728250 0.544152 O\n0.046642 0.640993 0.721570 O\n0.591050 0.271750 0.455848 O\n0.862818 0.088901 0.818309 O\n0.226537 0.182259 0.636465 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "Fe-Mg-O",
"density": 3.6795917673744714,
"density_atomic": 0.10265536714367551,
"volume": 214.30930122931616,
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"formula_full": "Mg10 Fe1 O11",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy": -119.06483579,
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"updated_at": "2021-11-28T01:34:51.361000Z",
"spacegroup": 2
},
{
"id": "mp-797054",
"created_at": "2022-09-04T14:47:58.307409Z",
"structure_string": "Li4 Fe4 Si8 O22\n1.0\n8.767933 0.000000 0.000000\n-1.238806 7.437821 0.000000\n-1.366291 -2.044228 6.609886\nLi Fe Si O\n4 4 8 22\ndirect\n0.609748 0.198496 0.795912 Li\n0.144519 0.150797 0.754353 Li\n0.855481 0.849203 0.245647 Li\n0.390252 0.801504 0.204088 Li\n0.881935 0.389343 0.621055 Fe\n0.370983 0.398160 0.617545 Fe\n0.629017 0.601840 0.382455 Fe\n0.118065 0.610657 0.378945 Fe\n0.239947 0.032828 0.389598 Si\n0.957847 0.232707 0.223498 Si\n0.521033 0.224949 0.221883 Si\n0.768136 0.595972 0.974671 Si\n0.231864 0.404028 0.025329 Si\n0.478967 0.775051 0.778117 Si\n0.042153 0.767293 0.776502 Si\n0.760053 0.967172 0.610402 Si\n0.816116 0.154616 0.617885 O\n0.399000 0.058877 0.260227 O\n0.323445 0.155356 0.595193 O\n0.025033 0.067221 0.261117 O\n0.709659 0.181532 0.151395 O\n0.380435 0.273535 0.038436 O\n0.677083 0.435172 0.808464 O\n0.582260 0.369025 0.408229 O\n0.183102 0.415064 0.806463 O\n0.021792 0.292141 0.046850 O\n0.061371 0.373344 0.413487 O\n0.938629 0.626656 0.586513 O\n0.978208 0.707859 0.953150 O\n0.816898 0.584936 0.193537 O\n0.417740 0.630975 0.591771 O\n0.322917 0.564828 0.191536 O\n0.619565 0.726465 0.961564 O\n0.290341 0.818468 0.848605 O\n0.974967 0.932779 0.738883 O\n0.676555 0.844644 0.404807 O\n0.601000 0.941123 0.739773 O\n0.183884 0.845384 0.382115 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.1889328178317293,
"density_atomic": 0.08815494574058132,
"volume": 431.05919561024757,
"volume_molar": 6.831313557519171,
"formula_full": "Li4 Fe4 Si8 O22",
"formula_reduced": "Li2Fe2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -270.61345982,
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"energy_above_hull": null,
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"energy_uncorrected": -246.47545982,
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"updated_at": "2021-11-28T01:38:30.637000Z",
"spacegroup": 2
},
{
"id": "mp-7971",
"created_at": "2022-09-04T14:42:07.743980Z",
"structure_string": "Ba4 Li1 Sb3 O12\n1.0\n-4.174354 4.174354 4.174354\n4.174354 -4.174354 4.174354\n4.174354 4.174354 -4.174354\nBa Li Sb O\n4 1 3 12\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.250000 0.750000 0.500000 O\n0.731374 0.000000 0.731374 O\n0.000000 0.731374 0.731374 O\n0.000000 0.268626 0.268626 O\n0.268626 0.268626 0.000000 O\n0.268626 0.000000 0.268626 O\n0.731374 0.731374 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
"nsites": 20,
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"elements": [
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"Li",
"Sb",
"O"
],
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"density": 6.355065074542673,
"density_atomic": 0.0687388364216696,
"volume": 290.95633620145327,
"volume_molar": 8.760900058095176,
"formula_full": "Ba4 Li1 Sb3 O12",
"formula_reduced": "Ba4Li(SbO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -132.49313866,
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"energy_above_hull": null,
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"energy_uncorrected": -124.24913866,
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"updated_at": "2021-11-28T01:35:31.499000Z",
"spacegroup": 229
},
{
"id": "mp-7972",
"created_at": "2022-09-04T14:44:40.931562Z",
"structure_string": "Rb1 La1 O2\n1.0\n6.687314 -1.878477 0.000000\n6.687314 1.878477 0.000000\n6.159647 0.000000 3.210544\nRb La O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 La\n0.773179 0.773179 0.773179 O\n0.226821 0.226821 0.226821 O\n",
"nsites": 4,
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"elements": [
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"La",
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],
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"density": 5.277808008839888,
"density_atomic": 0.0495899615655838,
"volume": 80.66148619030312,
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"formula_full": "Rb1 La1 O2",
"formula_reduced": "RbLaO2",
"formula_anonymous": "ABC2",
"energy": -27.65603694,
"energy_per_atom": -6.914009235,
"energy_above_hull": null,
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"energy_uncorrected": -26.28203694,
"band_gap": 3.522,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:37:01.458000Z",
"spacegroup": 166
},
{
"id": "mp-7973",
"created_at": "2022-09-04T14:40:37.205993Z",
"structure_string": "Rb1 Nd1 O2\n1.0\n6.701174 -1.835892 0.000000\n6.701174 1.835892 0.000000\n6.198203 0.000000 3.139828\nRb Nd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Nd\n0.773055 0.773055 0.773055 O\n0.226945 0.226945 0.226945 O\n",
"nsites": 4,
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"elements": [
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"Nd",
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],
"chemical_system": "Nd-O-Rb",
"density": 5.625138420315177,
"density_atomic": 0.051775716003721155,
"volume": 77.25629520434865,
"volume_molar": 11.631207107917513,
"formula_full": "Rb1 Nd1 O2",
"formula_reduced": "RbNdO2",
"formula_anonymous": "ABC2",
"energy": -27.25102425,
"energy_per_atom": -6.8127560625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:07.413000Z",
"spacegroup": 166
},
{
"id": "mp-7974",
"created_at": "2022-09-04T14:45:11.143693Z",
"structure_string": "Rb1 Sm1 O2\n1.0\n6.681450 -1.806949 0.000000\n6.681450 1.806949 0.000000\n6.192774 0.000000 3.091341\nRb Sm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sm\n0.773725 0.773725 0.773725 O\n0.226275 0.226275 0.226275 O\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.958120442483607,
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"volume": 74.6437633592492,
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"formula_full": "Rb1 Sm1 O2",
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"formula_anonymous": "ABC2",
"energy": -27.40557356,
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"updated_at": "2021-11-28T01:36:51.659000Z",
"spacegroup": 166
},
{
"id": "mp-797419",
"created_at": "2022-09-04T14:43:15.314221Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n6.063758 0.000000 0.000000\n-1.078206 6.206685 0.000000\n-0.900287 -3.309443 9.374106\nLi Fe P O\n4 4 4 16\ndirect\n0.000215 0.490851 0.740211 Li\n0.825310 0.314862 0.012975 Li\n0.174690 0.685138 0.987025 Li\n0.999785 0.509149 0.259789 Li\n0.626876 0.909070 0.322222 Fe\n0.501045 0.496475 0.742222 Fe\n0.498955 0.503525 0.257778 Fe\n0.373124 0.090930 0.677778 Fe\n0.191502 0.886686 0.435939 P\n0.304674 0.140008 0.045537 P\n0.695326 0.859992 0.954463 P\n0.808498 0.113314 0.564061 P\n0.556457 0.131497 0.114378 O\n0.356597 0.778239 0.406786 O\n0.947633 0.887872 0.371321 O\n0.759623 0.195059 0.878617 O\n0.146984 0.264445 0.067637 O\n0.211197 0.666958 0.601110 O\n0.295658 0.334796 0.883808 O\n0.745192 0.788773 0.630146 O\n0.254808 0.211227 0.369854 O\n0.704342 0.665204 0.116192 O\n0.788803 0.333042 0.398890 O\n0.853016 0.735555 0.932363 O\n0.240377 0.804941 0.121383 O\n0.052367 0.112128 0.628679 O\n0.643403 0.221761 0.593214 O\n0.443543 0.868503 0.885622 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9700741968555957,
"density_atomic": 0.0793645587272346,
"volume": 352.80231439618115,
"volume_molar": 7.587947134812777,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -152.76212611,
"energy_per_atom": -5.455790218214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.74612611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.355442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.680000Z",
"spacegroup": 2
},
{
"id": "mp-7976",
"created_at": "2022-09-04T14:41:11.649533Z",
"structure_string": "Rb1 Gd1 O2\n1.0\n6.657749 -1.786684 0.000000\n6.657749 1.786684 0.000000\n6.178272 0.000000 3.057257\nRb Gd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.774189 0.774189 0.774189 O\n0.225811 0.225811 0.225811 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Gd",
"O"
],
"chemical_system": "Gd-O-Rb",
"density": 6.27186772351666,
"density_atomic": 0.05499495883710066,
"volume": 72.73393933884577,
"volume_molar": 10.950350518195764,
"formula_full": "Rb1 Gd1 O2",
"formula_reduced": "RbGdO2",
"formula_anonymous": "ABC2",
"energy": -36.90285131,
"energy_per_atom": -9.2257128275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.52885131,
"band_gap": 3.0036000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9985723,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.906000Z",
"spacegroup": 166
}
]
}