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{
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"results": [
{
"id": "mp-1096735",
"created_at": "2022-09-04T14:46:24.702067Z",
"structure_string": "Ba1 Mg1 Hg2\n1.0\n-6.697990 6.721994 9.506921\n6.697990 -6.721994 9.506921\n6.697990 6.721994 -9.506921\nBa Mg Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.228745 0.228745 Hg\n0.000000 0.771255 0.771255 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Hg-Mg",
"density": 0.5458457767222724,
"density_atomic": 0.0023362402378122914,
"volume": 1712.1526867227026,
"volume_molar": 257.77061205140745,
"formula_full": "Ba1 Mg1 Hg2",
"formula_reduced": "BaMgHg2",
"formula_anonymous": "ABC2",
"energy": -1.08674815,
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"updated_at": "2021-11-28T01:37:37.979000Z",
"spacegroup": 71
},
{
"id": "mp-887457",
"created_at": "2022-09-04T14:45:56.961245Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n7.161384 0.000000 0.000000\n-1.810654 9.420759 0.000000\n-1.713327 -5.105290 7.993876\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.324671 0.790914 0.569875 Li\n0.674514 0.043227 0.819241 Li\n0.324861 0.290121 0.071134 Li\n0.674753 0.544018 0.317781 Li\n0.267961 0.256600 0.742260 Mn\n0.271585 0.756308 0.243520 V\n0.727575 0.494413 0.005675 V\n0.727974 0.991296 0.507623 V\n0.522851 0.707308 0.471717 P\n0.521488 0.208350 0.970610 P\n0.086840 0.239732 0.544873 P\n0.087731 0.738365 0.044674 P\n0.913674 0.868617 0.418540 P\n0.913920 0.362502 0.921331 P\n0.481842 0.580332 0.100029 P\n0.477984 0.082222 0.598650 P\n0.084333 0.057696 0.876083 O\n0.391882 0.369803 0.806636 O\n0.505053 0.887376 0.954749 O\n0.114686 0.686389 0.517820 O\n0.144891 0.135107 0.689099 O\n0.481316 0.407701 0.628379 O\n0.506454 0.883805 0.458401 O\n0.505940 0.385270 0.957251 O\n0.605044 0.913139 0.764944 O\n0.604619 0.405964 0.268857 O\n0.916534 0.493086 0.940652 O\n0.913608 0.997555 0.438713 O\n0.753304 0.652723 0.501011 O\n0.246695 0.059146 0.594553 O\n0.248845 0.561001 0.093505 O\n0.085281 0.556179 0.377693 O\n0.395407 0.869274 0.307466 O\n0.494032 0.394832 0.448897 O\n0.517277 0.955202 0.583171 O\n0.517555 0.452227 0.084304 O\n0.851073 0.585413 0.738773 O\n0.846706 0.090693 0.235582 O\n0.887132 0.664929 0.029819 O\n0.885879 0.168845 0.528012 O\n0.113742 0.171467 0.025139 O\n0.148587 0.637674 0.186879 O\n0.481673 0.909555 0.128476 O\n0.752225 0.150360 0.002027 O\n",
"nsites": 44,
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"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8674665704106803,
"density_atomic": 0.08158539371782252,
"volume": 539.3122223836017,
"volume_molar": 7.381395719960163,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -11.91161543,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.475000Z",
"spacegroup": 1
},
{
"id": "mp-1224431",
"created_at": "2022-09-04T14:40:32.413113Z",
"structure_string": "Hg34\n1.0\n6.638670 -11.486482 0.000000\n6.638670 11.486482 0.000000\n0.000000 0.000000 10.518507\nHg\n34\ndirect\n0.749358 0.250973 0.497872 Hg\n0.749042 0.498092 0.497437 Hg\n0.501632 0.251023 0.497871 Hg\n0.250973 0.749358 0.502128 Hg\n0.251023 0.501632 0.502129 Hg\n0.498092 0.749042 0.502563 Hg\n0.250973 0.749358 0.997872 Hg\n0.251023 0.501632 0.997871 Hg\n0.498092 0.749042 0.997437 Hg\n0.749358 0.250973 0.002128 Hg\n0.749042 0.498092 0.002563 Hg\n0.501632 0.251023 0.002129 Hg\n0.833028 0.666697 0.750000 Hg\n0.333321 0.166747 0.750000 Hg\n0.833250 0.166341 0.750000 Hg\n0.166747 0.333321 0.250000 Hg\n0.666697 0.833028 0.250000 Hg\n0.166341 0.833250 0.250000 Hg\n0.750126 0.750126 0.500000 Hg\n0.250161 0.000054 0.499821 Hg\n0.000054 0.250161 0.500179 Hg\n0.250014 0.250014 0.500000 Hg\n0.000483 0.750142 0.500118 Hg\n0.750142 0.000483 0.499882 Hg\n0.250014 0.250014 0.000000 Hg\n0.750142 0.000483 0.000118 Hg\n0.000483 0.750142 0.999882 Hg\n0.750126 0.750126 0.000000 Hg\n0.000054 0.250161 0.999821 Hg\n0.250161 0.000054 0.000179 Hg\n0.499528 0.500481 0.750000 Hg\n0.499451 0.998958 0.750000 Hg\n0.500481 0.499528 0.250000 Hg\n0.998958 0.499451 0.250000 Hg\n",
"nsites": 34,
"nelements": 1,
"elements": [
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],
"chemical_system": "Hg",
"density": 7.059681036103451,
"density_atomic": 0.021194672184460684,
"volume": 1604.1767338552095,
"volume_molar": 28.41346498586214,
"formula_full": "Hg34",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -8.94396295,
"energy_per_atom": -0.26305773382352937,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -8.94396295,
"band_gap": 0.7993000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 40
},
{
"id": "mp-1095738",
"created_at": "2022-09-04T14:47:59.402440Z",
"structure_string": "Ba1 Cd1 Hg2\n1.0\n-6.731160 6.764612 9.518818\n6.731160 -6.764612 9.518818\n6.731160 6.764612 -9.518818\nBa Cd Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Cd\n0.770506 0.000000 0.770506 Hg\n0.229494 0.000000 0.229494 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Cd",
"Hg"
],
"chemical_system": "Ba-Cd-Hg",
"density": 0.623447027684602,
"density_atomic": 0.0023071943061447127,
"volume": 1733.707468567717,
"volume_molar": 261.01576030945165,
"formula_full": "Ba1 Cd1 Hg2",
"formula_reduced": "BaCdHg2",
"formula_anonymous": "ABC2",
"energy": -0.98402507,
"energy_per_atom": -0.2460062675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -0.98402507,
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"total_magnetization": 0.0138867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.721000Z",
"spacegroup": 71
},
{
"id": "mp-689577",
"created_at": "2022-09-04T14:48:16.503225Z",
"structure_string": "Na1\n1.0\n7.046241 0.000000 0.000000\n0.000000 7.046241 0.000000\n0.000000 0.000000 7.046241\nNa\n1\ndirect\n0.500000 0.500000 0.500000 Na\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Na"
],
"chemical_system": "Na",
"density": 0.10912172706669088,
"density_atomic": 0.0028584297327798594,
"volume": 349.8424287055982,
"volume_molar": 210.68003494853767,
"formula_full": "Na1",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -0.23878791,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -0.23878791,
"band_gap": 1.1572999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999907,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.306000Z",
"spacegroup": 221
},
{
"id": "mp-1093616",
"created_at": "2022-09-04T14:42:58.456014Z",
"structure_string": "Sr1 Mg1 Hg2\n1.0\n-6.471900 6.737794 9.160673\n6.471900 -6.737794 9.160673\n6.471900 6.737794 -9.160673\nSr Mg Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.232730 0.000000 0.232730 Hg\n0.767270 0.000000 0.767270 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Sr",
"density": 0.5332347513776269,
"density_atomic": 0.0025033587527148638,
"volume": 1597.853282379941,
"volume_molar": 240.56243450800082,
"formula_full": "Sr1 Mg1 Hg2",
"formula_reduced": "SrMgHg2",
"formula_anonymous": "ABC2",
"energy": -0.95437335,
"energy_per_atom": -0.2385933375,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -0.95437335,
"band_gap": 0.3729000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.888000Z",
"spacegroup": 71
},
{
"id": "mp-1095748",
"created_at": "2022-09-04T14:46:24.695668Z",
"structure_string": "Mg2 Cd1 Hg1\n1.0\n-5.655705 6.048993 8.501463\n5.655705 -6.048993 8.501463\n5.655705 6.048993 -8.501463\nMg Cd Hg\n2 1 1\ndirect\n0.000000 0.251767 0.251767 Mg\n0.000000 0.748233 0.748233 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Mg",
"density": 0.516139669595641,
"density_atomic": 0.003438242468507863,
"volume": 1163.385083116587,
"volume_molar": 175.15171821530967,
"formula_full": "Mg2 Cd1 Hg1",
"formula_reduced": "Mg2CdHg",
"formula_anonymous": "ABC2",
"energy": -0.89828848,
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"energy_uncorrected": -0.89828848,
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"total_magnetization": 1.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.596000Z",
"spacegroup": 71
},
{
"id": "mp-611219",
"created_at": "2022-09-04T14:44:50.318943Z",
"structure_string": "Hg1\n1.0\n7.830023 -1.770053 0.000000\n7.830023 1.770053 0.000000\n7.429885 0.000000 3.039598\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 1,
"nelements": 1,
"elements": [
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],
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"density": 3.9533286686092426,
"density_atomic": 0.011868738083222304,
"volume": 84.25495558062774,
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"formula_full": "Hg1",
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"formula_anonymous": "A",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.093000Z",
"spacegroup": 166
},
{
"id": "mp-1097317",
"created_at": "2022-09-04T14:46:59.154274Z",
"structure_string": "Mg2 Zn1 Hg1\n1.0\n-5.940498 5.952421 8.400709\n5.940498 -5.952421 8.400709\n5.940498 5.952421 -8.400709\nMg Zn Hg\n2 1 1\ndirect\n0.751159 0.000000 0.751159 Mg\n0.248841 0.000000 0.248841 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Mg-Zn",
"density": 0.43967099190968173,
"density_atomic": 0.003366414314001105,
"volume": 1188.2078754726585,
"volume_molar": 178.88887695592254,
"formula_full": "Mg2 Zn1 Hg1",
"formula_reduced": "Mg2ZnHg",
"formula_anonymous": "ABC2",
"energy": -0.84484994,
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"energy_above_hull": null,
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"total_magnetization": 8.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.598000Z",
"spacegroup": 71
},
{
"id": "mp-807421",
"created_at": "2022-09-04T14:46:15.227590Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n7.158114 0.000000 0.000000\n-1.744575 9.451797 0.000000\n-1.750527 -5.109986 7.954266\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.325041 0.793116 0.568180 Li\n0.674270 0.042109 0.819310 Li\n0.325728 0.289750 0.071560 Li\n0.675924 0.541537 0.319144 Li\n0.269945 0.256715 0.742784 Mn\n0.730712 0.988218 0.509935 Mn\n0.271786 0.756244 0.243042 V\n0.727520 0.494515 0.005753 V\n0.518451 0.708746 0.470335 P\n0.521760 0.209387 0.969821 P\n0.087097 0.242886 0.545071 P\n0.088447 0.738437 0.044569 P\n0.910920 0.866467 0.419749 P\n0.913650 0.363732 0.920496 P\n0.483367 0.576259 0.102318 P\n0.476991 0.081457 0.598500 P\n0.084628 0.058271 0.875327 O\n0.391859 0.370116 0.806391 O\n0.505214 0.884731 0.956679 O\n0.112379 0.684211 0.518431 O\n0.150131 0.137078 0.690086 O\n0.480916 0.405255 0.628897 O\n0.494919 0.886108 0.454384 O\n0.506672 0.386263 0.956782 O\n0.604432 0.911980 0.765268 O\n0.609297 0.401720 0.271371 O\n0.916120 0.493035 0.939726 O\n0.911232 0.998218 0.438291 O\n0.750921 0.654184 0.500768 O\n0.246231 0.059361 0.595260 O\n0.250566 0.558280 0.095610 O\n0.087571 0.560656 0.376430 O\n0.395710 0.867583 0.306277 O\n0.492299 0.394120 0.448686 O\n0.517976 0.952905 0.584164 O\n0.517829 0.451969 0.084524 O\n0.855700 0.587616 0.736747 O\n0.846257 0.091243 0.235388 O\n0.888252 0.664602 0.029300 O\n0.885817 0.175935 0.528835 O\n0.113531 0.170406 0.025417 O\n0.147054 0.640064 0.185417 O\n0.482542 0.909532 0.128536 O\n0.752333 0.151726 0.000859 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8859263748007242,
"density_atomic": 0.0817597528655807,
"volume": 538.1620963597991,
"volume_molar": 7.365654309034985,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -8.49184513,
"energy_per_atom": -0.19299648022727273,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:30.793000Z",
"spacegroup": 1
},
{
"id": "mp-1093753",
"created_at": "2022-09-04T14:42:15.544410Z",
"structure_string": "Mg1 Cd1 Hg2\n1.0\n-5.951663 6.762131 8.415275\n5.951663 -6.762131 8.415275\n5.951663 6.762131 -8.415275\nMg Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Cd\n0.248579 0.000000 0.248579 Hg\n0.751421 0.000000 0.751421 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Mg",
"density": 0.6593214361824085,
"density_atomic": 0.0029526350790100315,
"volume": 1354.7221017712532,
"volume_molar": 203.9581796887383,
"formula_full": "Mg1 Cd1 Hg2",
"formula_reduced": "MgCdHg2",
"formula_anonymous": "ABC2",
"energy": -0.75293421,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:42.457000Z",
"spacegroup": 71
},
{
"id": "mp-23155",
"created_at": "2022-09-04T14:46:23.799344Z",
"structure_string": "Ar1\n1.0\n0.000000 2.820386 2.820386\n2.820386 0.000000 2.820386\n2.820386 2.820386 0.000000\nAr\n1\ndirect\n0.000000 0.000000 0.000000 Ar\n",
"nsites": 1,
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"elements": [
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"volume": 44.86995627952735,
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"formula_full": "Ar1",
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"formula_anonymous": "A",
"energy": -0.06880822,
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"energy_above_hull": null,
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"energy_uncorrected": -0.06880822,
"band_gap": 8.5132,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.260000Z",
"spacegroup": 225
}
]
}