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{
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"results": [
{
"id": "mp-754914",
"created_at": "2022-09-04T14:45:53.096771Z",
"structure_string": "Li8 Ti4 Mn4 O16\n1.0\n-1.781731 4.316971 2.636406\n0.000090 -3.134937 5.133568\n8.654632 2.533541 5.071483\nLi Ti Mn O\n8 4 4 16\ndirect\n0.500000 0.750000 0.500000 Li\n0.500000 0.250000 0.500000 Li\n0.000000 0.499996 0.000000 Li\n0.000000 0.000004 0.000000 Li\n0.500000 0.250000 0.000000 Li\n0.500000 0.750000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.249996 0.374998 0.250004 Ti\n0.249997 0.874999 0.250003 Ti\n0.750004 0.125002 0.749997 Ti\n0.750004 0.625001 0.749997 Ti\n0.249979 0.874998 0.750002 Mn\n0.750015 0.625005 0.249989 Mn\n0.249997 0.375005 0.749999 Mn\n0.750006 0.124995 0.250005 Mn\n0.412655 0.568871 0.862221 O\n0.412655 0.068887 0.862222 O\n0.912660 0.318874 0.362217 O\n0.912660 0.818890 0.362218 O\n0.087340 0.181127 0.637783 O\n0.087339 0.681108 0.637783 O\n0.587345 0.931129 0.137779 O\n0.587344 0.431112 0.137778 O\n0.356311 0.066603 0.366755 O\n0.356296 0.566602 0.366757 O\n0.856294 0.816601 0.866758 O\n0.856311 0.316603 0.866755 O\n0.143706 0.683398 0.133242 O\n0.143689 0.183397 0.133245 O\n0.643689 0.433396 0.633246 O\n0.643705 0.933398 0.633243 O\n",
"nsites": 32,
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"elements": [
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"Mn",
"O"
],
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"density": 3.812024759267987,
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"volume": 314.8289223754853,
"volume_molar": 5.924825268325894,
"formula_full": "Li8 Ti4 Mn4 O16",
"formula_reduced": "Li2TiMnO4",
"formula_anonymous": "ABC2D4",
"energy": -247.95148882,
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"updated_at": "2021-11-28T01:37:11.201000Z",
"spacegroup": 10
},
{
"id": "mp-1283577",
"created_at": "2022-09-04T14:45:56.015662Z",
"structure_string": "Cr4 O4\n1.0\n-1.964864 3.403238 1.203375\n0.867801 -1.503073 5.166136\n3.869592 2.234106 0.000001\nCr O\n4 4\ndirect\n0.400039 0.900057 0.500027 Cr\n0.400043 0.400060 0.999975 Cr\n0.900047 0.900051 0.000021 Cr\n0.900048 0.400060 0.499975 Cr\n0.650005 0.149942 0.242730 O\n0.150008 0.149944 0.742732 O\n0.650005 0.649944 0.257272 O\n0.150009 0.649941 0.757268 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cr",
"O"
],
"chemical_system": "Cr-O",
"density": 4.514396248457164,
"density_atomic": 0.07996508493656196,
"volume": 100.04366288545275,
"volume_molar": 7.530962750527303,
"formula_full": "Cr4 O4",
"formula_reduced": "CrO",
"formula_anonymous": "AB",
"energy": -74.13512992,
"energy_per_atom": -9.26689124,
"energy_above_hull": null,
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"energy_uncorrected": -63.39112992,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.740000Z",
"spacegroup": 66
},
{
"id": "mp-1218601",
"created_at": "2022-09-04T14:45:54.153115Z",
"structure_string": "Sr3 Ca1 Ni2 W2 O12\n1.0\n5.623330 -0.005066 -0.000326\n-0.005062 5.651136 -0.004817\n-0.005079 -0.006578 7.957696\nSr Ca Ni W O\n3 1 2 2 12\ndirect\n0.493754 0.971343 0.749128 Sr\n0.004211 0.475851 0.750030 Sr\n0.504127 0.025440 0.250810 Sr\n0.993871 0.538616 0.248428 Ca\n0.999964 0.001345 0.001260 Ni\n0.499745 0.498979 0.497968 Ni\n0.498627 0.499530 0.002993 W\n0.001465 0.999893 0.497464 W\n0.058743 0.969915 0.257566 O\n0.558748 0.502121 0.760854 O\n0.939763 0.017609 0.739282 O\n0.421187 0.494924 0.241917 O\n0.210168 0.728029 0.533114 O\n0.712017 0.769892 0.032759 O\n0.800169 0.277446 0.456676 O\n0.293099 0.225267 0.970637 O\n0.275536 0.207627 0.526157 O\n0.775494 0.296072 0.043337 O\n0.729083 0.787663 0.471514 O\n0.230228 0.712436 0.968108 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Ca",
"Ni",
"W",
"O"
],
"chemical_system": "Ca-Ni-O-Sr-W",
"density": 6.435141613884276,
"density_atomic": 0.07908861944710274,
"volume": 252.88088399844565,
"volume_molar": 7.614421394759357,
"formula_full": "Sr3 Ca1 Ni2 W2 O12",
"formula_reduced": "Sr3CaNi2(WO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -155.78229496,
"energy_per_atom": -7.789114748,
"energy_above_hull": null,
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"energy_uncorrected": -133.58029496,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.516000Z",
"spacegroup": 1
},
{
"id": "mp-1111386",
"created_at": "2022-09-04T14:45:55.946143Z",
"structure_string": "K2 Rb1 Al1 F6\n1.0\n0.000000 4.466640 4.466640\n4.466640 0.000000 4.466640\n4.466640 4.466640 0.000000\nK Rb Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.794548 0.205452 0.205452 F\n0.205452 0.205452 0.794548 F\n0.205452 0.794548 0.794548 F\n0.205452 0.794548 0.205452 F\n0.794548 0.205452 0.794548 F\n0.794548 0.794548 0.205452 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Al",
"F"
],
"chemical_system": "Al-F-K-Rb",
"density": 2.838297950824676,
"density_atomic": 0.05610830535143894,
"volume": 178.22673376720587,
"volume_molar": 10.73306477941159,
"formula_full": "K2 Rb1 Al1 F6",
"formula_reduced": "K2RbAlF6",
"formula_anonymous": "ABC2D6",
"energy": -52.16444534,
"energy_per_atom": -5.216444534,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -49.39244534,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.960000Z",
"spacegroup": 225
},
{
"id": "mp-7048",
"created_at": "2022-09-04T14:45:37.771438Z",
"structure_string": "Al4 O6\n1.0\n1.470475 5.962874 0.000000\n-1.470475 5.962874 0.000000\n0.000000 1.374654 5.501370\nAl O\n4 6\ndirect\n0.909879 0.909879 0.795611 Al\n0.090121 0.090121 0.204389 Al\n0.657850 0.657850 0.683223 Al\n0.342150 0.342150 0.316777 Al\n0.839794 0.839794 0.108953 O\n0.160206 0.160206 0.891047 O\n0.504979 0.504979 0.257442 O\n0.495021 0.495021 0.742558 O\n0.173605 0.173605 0.432588 O\n0.826395 0.826395 0.567412 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.5099443578482465,
"density_atomic": 0.10365395359148454,
"volume": 96.47485362122771,
"volume_molar": 5.80985148307429,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.84176721,
"energy_per_atom": -7.884176721,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:07.383000Z",
"spacegroup": 12
},
{
"id": "mp-561011",
"created_at": "2022-09-04T14:45:37.127985Z",
"structure_string": "Li6 Ta6 O9 F18\n1.0\n2.835970 -4.912045 0.000000\n2.835970 4.912045 0.000000\n0.000000 0.000000 21.278476\nLi Ta O F\n6 6 9 18\ndirect\n0.447003 0.452868 0.141993 Li\n0.994136 0.547132 0.524673 Li\n0.452868 0.447003 0.858007 Li\n0.547132 0.994136 0.475327 Li\n0.552997 0.005864 0.191340 Li\n0.005864 0.552997 0.808660 Li\n0.780064 0.112050 0.045588 Ta\n0.668014 0.887950 0.621079 Ta\n0.219936 0.331986 0.287746 Ta\n0.887950 0.668014 0.378921 Ta\n0.331986 0.219936 0.712254 Ta\n0.112050 0.780064 0.954412 Ta\n0.097952 0.000000 0.333333 O\n0.902048 0.902048 0.000000 O\n0.506284 0.580747 0.675129 O\n0.580747 0.506284 0.324871 O\n0.419253 0.925537 0.008463 O\n0.000000 0.097952 0.666667 O\n0.925537 0.419253 0.991537 O\n0.074463 0.493716 0.341796 O\n0.493716 0.074463 0.658204 O\n0.363041 0.706148 0.557994 F\n0.158524 0.879261 0.761793 F\n0.279264 0.120739 0.904874 F\n0.832482 0.634996 0.883215 F\n0.656893 0.293852 0.108673 F\n0.634996 0.832482 0.116785 F\n0.197486 0.365004 0.783452 F\n0.167518 0.802514 0.450118 F\n0.636959 0.343107 0.775339 F\n0.720736 0.841476 0.428460 F\n0.365004 0.197486 0.216548 F\n0.120739 0.279264 0.095126 F\n0.879261 0.158524 0.238207 F\n0.343107 0.636959 0.224661 F\n0.293852 0.656893 0.891327 F\n0.706148 0.363041 0.442006 F\n0.802514 0.167518 0.549882 F\n0.841476 0.720736 0.571540 F\n",
"nsites": 39,
"nelements": 4,
"elements": [
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Ta",
"density": 4.518866533086288,
"density_atomic": 0.06578549128363599,
"volume": 592.8358858315796,
"volume_molar": 9.154208082197595,
"formula_full": "Li6 Ta6 O9 F18",
"formula_reduced": "Li2Ta2(OF2)3",
"formula_anonymous": "A2B2C3D6",
"energy": -297.14436408,
"energy_per_atom": -7.619086258461539,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -282.64536408,
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"updated_at": "2021-11-28T01:37:11.808000Z",
"spacegroup": 152
},
{
"id": "mp-754744",
"created_at": "2022-09-04T14:45:37.687222Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.727977 0.000014 -0.220074\n0.000018 7.684228 -0.000028\n1.935338 -0.000018 6.286814\nLi Mn B O\n4 4 4 12\ndirect\n0.093793 0.282224 0.758999 Li\n0.406219 0.782227 0.741001 Li\n0.593793 0.217783 0.259013 Li\n0.906226 0.717772 0.240984 Li\n0.276081 0.517562 0.401199 Mn\n0.776062 0.982435 0.901179 Mn\n0.223951 0.017576 0.098860 Mn\n0.723948 0.482436 0.598828 Mn\n0.064891 0.330099 0.176221 B\n0.435100 0.830079 0.323770 B\n0.564903 0.169900 0.676214 B\n0.935101 0.669918 0.823762 B\n0.956606 0.207323 0.073655 O\n0.543384 0.707305 0.426322 O\n0.456601 0.292668 0.573653 O\n0.043384 0.792693 0.926314 O\n0.060031 0.530194 0.714825 O\n0.560034 0.969802 0.214845 O\n0.439961 0.030198 0.785202 O\n0.939941 0.469802 0.285204 O\n0.304249 0.306884 0.179593 O\n0.195749 0.806894 0.320378 O\n0.804253 0.193122 0.679592 O\n0.695739 0.693102 0.820386 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.86309299305349,
"density_atomic": 0.08571811953564958,
"volume": 279.9874767436839,
"volume_molar": 7.025516649948711,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -188.46861823,
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"updated_at": "2021-11-28T01:37:07.309000Z",
"spacegroup": 14
},
{
"id": "mp-755965",
"created_at": "2022-09-04T14:45:42.795437Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n-0.000005 -3.443651 4.870067\n6.009870 0.000015 0.000004\n0.000021 6.933615 4.902817\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000001 0.250002 0.120601 Li\n0.500000 0.749997 0.620601 Li\n0.000000 0.749997 0.879398 Li\n0.499999 0.250002 0.379398 Li\n0.249999 0.749996 0.249998 Ti\n0.749995 0.249997 0.749994 Ti\n0.750004 0.749997 0.249995 Ti\n0.249999 0.250001 0.749998 Ti\n0.499999 0.000022 0.000013 Fe\n0.000009 0.999985 0.499999 Fe\n0.999987 0.500003 0.500003 Fe\n0.500010 0.499997 0.000000 Fe\n0.999998 0.529166 0.256492 O\n0.500001 0.029173 0.756491 O\n0.000000 0.970831 0.256488 O\n0.500001 0.470835 0.756491 O\n0.000001 0.029167 0.743510 O\n0.500001 0.529165 0.243509 O\n0.000000 0.470836 0.743507 O\n0.500000 0.970835 0.243511 O\n0.228077 0.749994 0.481551 O\n0.728079 0.250003 0.981553 O\n0.771921 0.749997 0.481550 O\n0.271923 0.250006 0.981552 O\n0.771921 0.249999 0.518450 O\n0.271924 0.749999 0.018451 O\n0.228075 0.250001 0.518447 O\n0.728077 0.749999 0.018450 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8109050158338387,
"density_atomic": 0.09198287612748343,
"volume": 304.4044846042156,
"volume_molar": 6.547023765220855,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -225.5562003,
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"updated_at": "2021-11-28T01:37:14.407000Z",
"spacegroup": 74
},
{
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{
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{
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{
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"structure_string": "Ca1 Pr1 Mg1 Bi1 O6\n1.0\n0.000000 -4.068510 -4.068510\n4.068510 0.000000 -4.068510\n4.068510 -4.068510 0.000000\nCa Pr Mg Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Bi\n0.745704 0.254296 0.254296 O\n0.254296 0.745704 0.745704 O\n0.745704 0.254296 0.745704 O\n0.254296 0.745704 0.254296 O\n0.745704 0.745704 0.254296 O\n0.254296 0.254296 0.745704 O\n",
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}