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{
"id": "mp-756312",
"created_at": "2022-09-04T14:42:19.470192Z",
"structure_string": "Li4 Mg1 Ni3 O8\n1.0\n5.057059 -2.890113 0.000000\n5.057059 2.890113 0.000000\n3.405356 0.000000 4.725478\nLi Mg Ni O\n4 1 3 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.748100 0.748100 0.221543 O\n0.251900 0.251900 0.778457 O\n0.778457 0.251900 0.251900 O\n0.221543 0.748100 0.748100 O\n0.752621 0.752621 0.752621 O\n0.247379 0.247379 0.247379 O\n0.748100 0.221543 0.748100 O\n0.251900 0.778457 0.251900 O\n",
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{
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"structure_string": "Ca4 Pb4 I16\n1.0\n7.911144 0.000000 0.000000\n0.000000 9.355606 0.000000\n0.000000 0.610176 16.319888\nCa Pb I\n4 4 16\ndirect\n0.816698 0.686171 0.606680 Ca\n0.683302 0.686171 0.106680 Ca\n0.316698 0.313829 0.893320 Ca\n0.183302 0.313829 0.393320 Ca\n0.506244 0.856532 0.872302 Pb\n0.993756 0.856532 0.372302 Pb\n0.006244 0.143468 0.627698 Pb\n0.493756 0.143468 0.127698 Pb\n0.665793 0.940698 0.689167 I\n0.834207 0.940698 0.189167 I\n0.151586 0.824088 0.556289 I\n0.348414 0.824088 0.056289 I\n0.819761 0.680779 0.935943 I\n0.680239 0.680779 0.435943 I\n0.319703 0.593693 0.797927 I\n0.180297 0.593693 0.297927 I\n0.819703 0.406307 0.702073 I\n0.680297 0.406307 0.202073 I\n0.319761 0.319221 0.564057 I\n0.180239 0.319221 0.064057 I\n0.651586 0.175912 0.943711 I\n0.848414 0.175912 0.443711 I\n0.165793 0.059302 0.810833 I\n0.334207 0.059302 0.310833 I\n",
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"density": 4.151143594314514,
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"formula_full": "Ca4 Pb4 I16",
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"updated_at": "2021-11-28T01:38:42.688000Z",
"spacegroup": 14
},
{
"id": "mp-756315",
"created_at": "2022-09-04T14:41:07.918075Z",
"structure_string": "Eu1 V1 O3\n1.0\n3.879948 -0.007645 -0.023220\n-0.007554 3.925606 -0.007274\n-0.023224 -0.007363 3.881796\nEu V O\n1 1 3\ndirect\n0.999981 0.999995 0.000033 Eu\n0.500001 0.499998 0.499998 V\n0.000003 0.500002 0.499985 O\n0.500004 0.000001 0.499991 O\n0.500011 0.500005 0.999994 O\n",
"nsites": 5,
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"elements": [
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],
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"volume": 59.12165458706914,
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"formula_full": "Eu1 V1 O3",
"formula_reduced": "EuVO3",
"formula_anonymous": "ABC3",
"energy": -48.781489240000006,
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"updated_at": "2021-11-28T01:35:10.609000Z",
"spacegroup": 221
},
{
"id": "mp-756316",
"created_at": "2022-09-04T14:40:23.425427Z",
"structure_string": "Li6 Sb2 S8\n1.0\n6.477210 0.000000 0.000000\n0.000000 6.920947 0.000000\n0.000000 0.000000 8.029420\nLi Sb S\n6 2 8\ndirect\n0.502961 0.153493 0.000000 Li\n0.996853 0.324283 0.246291 Li\n0.496853 0.675717 0.253709 Li\n0.002961 0.846507 0.500000 Li\n0.496853 0.675717 0.746291 Li\n0.996853 0.324283 0.753709 Li\n0.995528 0.826304 0.000000 Sb\n0.495528 0.173696 0.500000 Sb\n0.119533 0.147940 0.000000 S\n0.629287 0.819863 0.000000 S\n0.115043 0.664902 0.241627 S\n0.615043 0.335098 0.258373 S\n0.129287 0.180137 0.500000 S\n0.619533 0.852060 0.500000 S\n0.615043 0.335098 0.741627 S\n0.115043 0.664902 0.758373 S\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Li-S-Sb",
"density": 2.498958432483844,
"density_atomic": 0.044451078858253106,
"volume": 359.9462692687677,
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"formula_full": "Li6 Sb2 S8",
"formula_reduced": "Li3SbS4",
"formula_anonymous": "AB3C4",
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"spacegroup": 31
},
{
"id": "mp-756317",
"created_at": "2022-09-04T14:47:44.032328Z",
"structure_string": "Al4 Hg2 O8\n1.0\n0.000000 4.281905 4.281905\n4.281905 0.000000 4.281905\n4.281905 4.281905 0.000000\nAl Hg O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.397490 0.807529 0.397490 O\n0.397490 0.397490 0.807529 O\n0.852510 0.442471 0.852510 O\n0.852510 0.852510 0.442471 O\n0.852510 0.852510 0.852510 O\n0.442471 0.852510 0.852510 O\n0.807529 0.397490 0.397490 O\n0.397490 0.397490 0.397490 O\n",
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"elements": [
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],
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"density": 6.737775668397361,
"density_atomic": 0.08916346905474382,
"volume": 157.0149765191886,
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"formula_full": "Al4 Hg2 O8",
"formula_reduced": "Al2HgO4",
"formula_anonymous": "AB2C4",
"energy": -90.77839864,
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"updated_at": "2021-11-28T01:38:18.904000Z",
"spacegroup": 227
},
{
"id": "mp-756318",
"created_at": "2022-09-04T14:43:03.008983Z",
"structure_string": "Al4 Co2 Cl16\n1.0\n4.014384 6.986535 0.000000\n-4.014384 6.986535 0.000000\n0.000000 0.677427 11.638866\nAl Co Cl\n4 2 16\ndirect\n0.838648 0.323320 0.444699 Al\n0.676680 0.161352 0.055301 Al\n0.323320 0.838648 0.944699 Al\n0.161352 0.676680 0.555301 Al\n0.001876 0.998124 0.750000 Co\n0.998124 0.001876 0.250000 Co\n0.838269 0.875804 0.137774 Cl\n0.875804 0.838269 0.637774 Cl\n0.689765 0.616626 0.398266 Cl\n0.840338 0.285379 0.118310 Cl\n0.853404 0.299877 0.632260 Cl\n0.616626 0.689765 0.898266 Cl\n0.714621 0.159662 0.381690 Cl\n0.700123 0.146596 0.867740 Cl\n0.299877 0.853404 0.132260 Cl\n0.285379 0.840338 0.618310 Cl\n0.383374 0.310235 0.101734 Cl\n0.146596 0.700123 0.367740 Cl\n0.159662 0.714621 0.881690 Cl\n0.310235 0.383374 0.601734 Cl\n0.124196 0.161731 0.362226 Cl\n0.161731 0.124196 0.862226 Cl\n",
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"elements": [
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"Co",
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],
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"density": 2.017079766258234,
"density_atomic": 0.0336977780094141,
"volume": 652.8620371899267,
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"formula_full": "Al4 Co2 Cl16",
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"formula_anonymous": "AB2C8",
"energy": -96.20833902,
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"updated_at": "2021-11-28T01:36:01.956000Z",
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},
{
"id": "mp-756319",
"created_at": "2022-09-04T14:39:57.952688Z",
"structure_string": "Li6 Fe2 B2 P2 O14\n1.0\n6.448856 0.000000 0.000000\n0.000000 5.020208 0.000000\n0.000000 0.529908 8.403895\nLi Fe B P O\n6 2 2 2 14\ndirect\n0.750000 0.262938 0.916510 Li\n0.009995 0.753762 0.768856 Li\n0.490005 0.753762 0.768856 Li\n0.509995 0.246238 0.231144 Li\n0.990005 0.246238 0.231144 Li\n0.250000 0.737062 0.083490 Li\n0.250000 0.216953 0.667388 Fe\n0.750000 0.783047 0.332612 Fe\n0.250000 0.271238 0.956852 B\n0.750000 0.728762 0.043148 B\n0.750000 0.280795 0.580624 P\n0.250000 0.719205 0.419376 P\n0.750000 0.666758 0.888762 O\n0.250000 0.014261 0.900979 O\n0.250000 0.476561 0.833613 O\n0.937958 0.191599 0.686132 O\n0.562042 0.191599 0.686132 O\n0.750000 0.589676 0.547450 O\n0.250000 0.845136 0.582548 O\n0.750000 0.154864 0.417452 O\n0.250000 0.410324 0.452550 O\n0.437958 0.808401 0.313868 O\n0.062042 0.808401 0.313868 O\n0.750000 0.523439 0.166387 O\n0.750000 0.985739 0.099021 O\n0.250000 0.333242 0.111238 O\n",
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"formula_full": "Li6 Fe2 B2 P2 O14",
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},
{
"id": "mp-756320",
"created_at": "2022-09-04T14:42:08.625928Z",
"structure_string": "Li3 Fe4 Sb1 O8\n1.0\n3.148983 5.200293 0.000000\n-3.148983 5.200293 0.000000\n0.000000 3.684595 5.088519\nLi Fe Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Sb\n0.739174 0.739174 0.754124 O\n0.277502 0.735318 0.223757 O\n0.735318 0.277502 0.223757 O\n0.260826 0.260826 0.245876 O\n0.249210 0.249210 0.728729 O\n0.722498 0.264682 0.776243 O\n0.264682 0.722498 0.776243 O\n0.750790 0.750790 0.271271 O\n",
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"formula_full": "Li3 Fe4 Sb1 O8",
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"updated_at": "2021-11-28T01:35:37.873000Z",
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},
{
"id": "mp-756321",
"created_at": "2022-09-04T14:45:58.729186Z",
"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.066553 -2.968661 0.000000\n5.066553 2.968661 0.000000\n3.327116 0.000000 4.838719\nLi V Fe O\n2 3 1 8\ndirect\n0.874744 0.874744 0.874744 Li\n0.125256 0.125256 0.125256 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.739310 0.739310 0.739310 O\n0.740155 0.740155 0.287895 O\n0.740155 0.287895 0.740155 O\n0.287895 0.740155 0.740155 O\n0.712105 0.259845 0.259845 O\n0.259845 0.712105 0.259845 O\n0.259845 0.259845 0.712105 O\n0.260690 0.260690 0.260690 O\n",
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"formula_full": "Li2 V3 Fe1 O8",
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{
"id": "mp-756322",
"created_at": "2022-09-04T14:42:17.903373Z",
"structure_string": "Hf4 Cr4 O12\n1.0\n4.906804 0.000000 0.000000\n0.000000 5.329205 0.000000\n0.000000 0.000000 9.361863\nHf Cr O\n4 4 12\ndirect\n0.048297 0.956413 0.750000 Hf\n0.451703 0.456413 0.750000 Hf\n0.548297 0.543587 0.250000 Hf\n0.951703 0.043587 0.250000 Hf\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.193678 0.359836 0.250000 O\n0.306322 0.859837 0.250000 O\n0.693678 0.140164 0.750000 O\n0.806322 0.640163 0.750000 O\n0.214019 0.221213 0.604262 O\n0.214019 0.221213 0.895738 O\n0.285981 0.721213 0.604262 O\n0.285981 0.721213 0.895738 O\n0.714019 0.278787 0.104262 O\n0.714019 0.278787 0.395738 O\n0.785981 0.778787 0.104262 O\n0.785981 0.778787 0.395738 O\n",
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{
"id": "mp-756323",
"created_at": "2022-09-04T14:48:16.729935Z",
"structure_string": "Li4 Cu2 As2 O8\n1.0\n5.098911 0.000000 0.000000\n0.000000 5.578330 0.000000\n0.000000 0.197955 6.875755\nLi Cu As O\n4 2 2 8\ndirect\n0.967070 0.088215 0.182638 Li\n0.485821 0.193418 0.486125 Li\n0.985821 0.806582 0.513875 Li\n0.467070 0.911785 0.817362 Li\n0.549371 0.334045 0.999427 Cu\n0.049371 0.665955 0.000573 Cu\n0.993247 0.276948 0.733308 As\n0.493247 0.723052 0.266692 As\n0.148280 0.130199 0.925377 O\n0.100482 0.154280 0.521363 O\n0.652954 0.236824 0.745368 O\n0.056739 0.584688 0.734975 O\n0.556739 0.415312 0.265025 O\n0.152954 0.763176 0.254632 O\n0.600482 0.845720 0.478637 O\n0.648280 0.869801 0.074623 O\n",
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"volume_molar": 7.3609343949229284,
"formula_full": "Li4 Cu2 As2 O8",
"formula_reduced": "Li2CuAsO4",
"formula_anonymous": "ABC2D4",
"energy": -93.30818818,
"energy_per_atom": -5.83176176125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -87.81218818,
"band_gap": 0.9085,
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"is_magnetic": false,
"total_magnetization": 0.000686,
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"updated_at": "2021-11-28T01:38:48.546000Z",
"spacegroup": 4
},
{
"id": "mp-756324",
"created_at": "2022-09-04T14:43:59.679812Z",
"structure_string": "Li3 Ti1 Co4 O8\n1.0\n2.996956 5.125561 0.000000\n-2.996956 5.125561 0.000000\n0.000000 3.450832 4.894357\nLi Ti Co O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.263295 0.263295 0.226498 O\n0.736246 0.261826 0.237639 O\n0.261826 0.736246 0.237639 O\n0.750942 0.750942 0.234329 O\n0.249058 0.249058 0.765671 O\n0.738174 0.263754 0.762361 O\n0.263754 0.738174 0.762361 O\n0.736705 0.736705 0.773502 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.775352420859705,
"density_atomic": 0.10640758080211929,
"volume": 150.36522660687473,
"volume_molar": 5.659503500224355,
"formula_full": "Li3 Ti1 Co4 O8",
"formula_reduced": "Li3Ti(CoO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -113.20100596,
"energy_per_atom": -7.0750628725,
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"energy_uncorrected": -101.15300596,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.9916984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.676000Z",
"spacegroup": 12
}
]
}