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{
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"results": [
{
"id": "mp-867210",
"created_at": "2022-09-04T14:45:43.427551Z",
"structure_string": "Li1 Ca2 Hg1\n1.0\n0.000000 3.822932 3.822932\n3.822932 0.000000 3.822932\n3.822932 3.822932 0.000000\nLi Ca Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Ca",
"Hg"
],
"chemical_system": "Ca-Hg-Li",
"density": 4.275132897984118,
"density_atomic": 0.03579647615396477,
"volume": 111.7428425858327,
"volume_molar": 16.823278174360173,
"formula_full": "Li1 Ca2 Hg1",
"formula_reduced": "LiCa2Hg",
"formula_anonymous": "ABC2",
"energy": -7.41773818,
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"updated_at": "2021-11-28T01:37:11.763000Z",
"spacegroup": 225
},
{
"id": "mp-1110760",
"created_at": "2022-09-04T14:45:43.429677Z",
"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n0.000000 6.105941 6.105941\n6.105941 0.000000 6.105941\n6.105941 6.105941 0.000000\nK Rb Bi Br\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 Bi\n0.765613 0.234387 0.234387 Br\n0.234387 0.234387 0.765613 Br\n0.234387 0.765613 0.765613 Br\n0.234387 0.765613 0.234387 Br\n0.765613 0.234387 0.765613 Br\n0.765613 0.765613 0.234387 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Bi",
"Br"
],
"chemical_system": "Bi-Br-K-Rb",
"density": 3.107677578284755,
"density_atomic": 0.02196403837295084,
"volume": 455.2896798939854,
"volume_molar": 27.41818538896922,
"formula_full": "K2 Rb1 Bi1 Br6",
"formula_reduced": "K2RbBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.92707918,
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"updated_at": "2021-11-28T01:37:14.415000Z",
"spacegroup": 225
},
{
"id": "mp-1192673",
"created_at": "2022-09-04T14:45:43.431846Z",
"structure_string": "Zr6 Al16 Rh7\n1.0\n0.000000 6.188291 6.188291\n6.188291 0.000000 6.188291\n6.188291 6.188291 0.000000\nZr Al Rh\n6 16 7\ndirect\n0.689872 0.689872 0.310128 Zr\n0.310128 0.689872 0.310128 Zr\n0.689872 0.310128 0.310128 Zr\n0.310128 0.310128 0.689872 Zr\n0.689872 0.310128 0.689872 Zr\n0.310128 0.689872 0.689872 Zr\n0.880147 0.880147 0.359558 Al\n0.880147 0.359558 0.880147 Al\n0.359558 0.880147 0.880147 Al\n0.880147 0.880147 0.880147 Al\n0.119853 0.119853 0.640442 Al\n0.119853 0.640442 0.119853 Al\n0.640442 0.119853 0.119853 Al\n0.119853 0.119853 0.119853 Al\n0.662940 0.662940 0.011179 Al\n0.662940 0.011179 0.662940 Al\n0.011179 0.662940 0.662940 Al\n0.662940 0.662940 0.662940 Al\n0.337060 0.337060 0.988821 Al\n0.337060 0.988821 0.337060 Al\n0.988821 0.337060 0.337060 Al\n0.337060 0.337060 0.337060 Al\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n",
"nsites": 29,
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"elements": [
"Zr",
"Al",
"Rh"
],
"chemical_system": "Al-Rh-Zr",
"density": 5.953868519705145,
"density_atomic": 0.061186529194214856,
"volume": 473.9605331747095,
"volume_molar": 9.842265674009482,
"formula_full": "Zr6 Al16 Rh7",
"formula_reduced": "Zr6Al16Rh7",
"formula_anonymous": "A6B7C16",
"energy": -186.78818751,
"energy_per_atom": -6.440971983103449,
"energy_above_hull": null,
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"energy_uncorrected": -186.78818751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9007015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.281000Z",
"spacegroup": 225
},
{
"id": "mp-570923",
"created_at": "2022-09-04T14:45:43.432793Z",
"structure_string": "Y4 Re8\n1.0\n2.719483 -4.710283 0.000000\n2.719483 4.710283 0.000000\n0.000000 0.000000 8.857122\nY Re\n4 8\ndirect\n0.333333 0.666667 0.437112 Y\n0.666667 0.333333 0.562888 Y\n0.666667 0.333333 0.937112 Y\n0.333333 0.666667 0.062888 Y\n0.170944 0.341888 0.750000 Re\n0.170944 0.829056 0.750000 Re\n0.341888 0.170944 0.250000 Re\n0.829056 0.658112 0.250000 Re\n0.658112 0.829056 0.750000 Re\n0.000000 0.000000 0.000000 Re\n0.829056 0.170944 0.250000 Re\n0.000000 0.000000 0.500000 Re\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Y",
"Re"
],
"chemical_system": "Re-Y",
"density": 13.503777057126307,
"density_atomic": 0.05288411907125363,
"volume": 226.91122043333561,
"volume_molar": 11.387427578941129,
"formula_full": "Y4 Re8",
"formula_reduced": "YRe2",
"formula_anonymous": "AB2",
"energy": -128.04078153,
"energy_per_atom": -10.670065127500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -128.04078153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.610000Z",
"spacegroup": 194
},
{
"id": "mp-984355",
"created_at": "2022-09-04T14:45:43.434146Z",
"structure_string": "Ce1 Er1 Mg2\n1.0\n0.000000 3.786689 3.786689\n3.786689 0.000000 3.786689\n3.786689 3.786689 0.000000\nCe Er Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Er\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"Er",
"Mg"
],
"chemical_system": "Ce-Er-Mg",
"density": 5.443420521763364,
"density_atomic": 0.03683418639466275,
"volume": 108.5947700090804,
"volume_molar": 16.34932476986272,
"formula_full": "Ce1 Er1 Mg2",
"formula_reduced": "CeErMg2",
"formula_anonymous": "ABC2",
"energy": -13.7317772,
"energy_per_atom": -3.4329443,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -13.7317772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9453116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.751000Z",
"spacegroup": 225
},
{
"id": "mp-1196552",
"created_at": "2022-09-04T14:45:43.441208Z",
"structure_string": "H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
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"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
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"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
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"id": "mp-778623",
"created_at": "2022-09-04T14:45:43.005255Z",
"structure_string": "Li2 V12 O14 F10\n1.0\n6.597202 0.000000 0.000000\n0.000000 7.011018 0.000000\n0.000000 0.083012 9.264106\nLi V O F\n2 12 14 10\ndirect\n0.739849 0.759603 0.261573 Li\n0.739849 0.240397 0.738427 Li\n0.969792 0.000000 0.000000 V\n0.506784 0.000000 0.500000 V\n0.497660 0.954415 0.828564 V\n0.013444 0.004504 0.327926 V\n0.494058 0.519954 0.670177 V\n0.494058 0.480046 0.329823 V\n0.479680 0.500000 0.000000 V\n0.015341 0.525282 0.172617 V\n0.000991 0.500000 0.500000 V\n0.497660 0.045585 0.171436 V\n0.015341 0.474718 0.827383 V\n0.013444 0.995496 0.672074 V\n0.708402 0.994808 0.664586 O\n0.676902 0.000000 0.000000 O\n0.308765 0.988189 0.664826 O\n0.802648 0.512586 0.332568 O\n0.802648 0.487414 0.667432 O\n0.499048 0.683423 0.837407 O\n0.992182 0.812332 0.167869 O\n0.499048 0.316577 0.162593 O\n0.204390 0.501043 0.340682 O\n0.204390 0.498957 0.659318 O\n0.189048 0.500000 0.000000 O\n0.708402 0.005192 0.335414 O\n0.308765 0.011811 0.335174 O\n0.992182 0.187668 0.832131 O\n0.998301 0.793258 0.836957 F\n0.284837 0.000000 0.000000 F\n0.797453 0.500000 0.000000 F\n0.497571 0.700894 0.168645 F\n0.508444 0.697460 0.492246 F\n0.998301 0.206742 0.163043 F\n0.004693 0.805288 0.499134 F\n0.508444 0.302540 0.507754 F\n0.497571 0.299106 0.831355 F\n0.004693 0.194712 0.500866 F\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 4.027034159132238,
"density_atomic": 0.08868276328411664,
"volume": 428.4936394940449,
"volume_molar": 6.790655294204825,
"formula_full": "Li2 V12 O14 F10",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -304.5902493,
"energy_per_atom": -8.015532876315788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.9522493,
"band_gap": 0.9194999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0004349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.624000Z",
"spacegroup": 3
}
]
}