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{
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"results": [
{
"id": "mp-1183665",
"created_at": "2022-09-04T14:41:03.508951Z",
"structure_string": "Cd3 Se1\n1.0\n-2.040953 2.040953 6.087080\n2.040953 -2.040953 6.087080\n2.040953 2.040953 -6.087080\nCd Se\n3 1\ndirect\n0.750000 0.250000 0.500000 Cd\n0.250000 0.750000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Se\n",
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{
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"nsites": 22,
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"elements": [
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"formula_full": "Na10 Sr2 Ta2 P8",
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"updated_at": "2021-11-28T01:35:45.351000Z",
"spacegroup": 9
},
{
"id": "mp-1181427",
"created_at": "2022-09-04T14:42:24.494107Z",
"structure_string": "Fe2 Ag2 As2 S8 N12\n1.0\n10.000572 0.000000 0.000000\n0.000000 10.000572 0.000000\n0.000000 0.000000 6.591832\nFe Ag As S N\n2 2 2 8 12\ndirect\n0.000000 0.500000 0.750000 Fe\n0.500000 0.000000 0.250000 Fe\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.589907 0.355643 0.287425 S\n0.910093 0.855643 0.787425 S\n0.355643 0.410093 0.712575 S\n0.144357 0.910093 0.212575 S\n0.410093 0.644357 0.287425 S\n0.089907 0.144357 0.787425 S\n0.644357 0.589907 0.712575 S\n0.855643 0.089907 0.212575 S\n0.951280 0.346530 0.874562 N\n0.548720 0.846530 0.374562 N\n0.346530 0.048720 0.125438 N\n0.153470 0.548720 0.625438 N\n0.048720 0.653470 0.874562 N\n0.451280 0.153470 0.374562 N\n0.653470 0.951280 0.125438 N\n0.846530 0.451280 0.625438 N\n0.154227 0.654227 0.750000 N\n0.345773 0.154227 0.250000 N\n0.654227 0.845773 0.250000 N\n0.845773 0.345773 0.750000 N\n",
"nsites": 26,
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"elements": [
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"N"
],
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"density": 2.271628066909093,
"density_atomic": 0.03943824092480521,
"volume": 659.258612714822,
"volume_molar": 15.269800626965324,
"formula_full": "Fe2 Ag2 As2 S8 N12",
"formula_reduced": "FeAgAs(S2N3)2",
"formula_anonymous": "ABCD4E6",
"energy": -151.3178713,
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"updated_at": "2021-11-28T01:35:47.111000Z",
"spacegroup": 118
},
{
"id": "mp-20538",
"created_at": "2022-09-04T14:42:29.056174Z",
"structure_string": "Ho3 Mg3 In3\n1.0\n3.751387 -6.497594 0.000000\n3.751387 6.497594 0.000000\n0.000000 0.000000 4.681296\nHo Mg In\n3 3 3\ndirect\n0.000000 0.565498 0.000000 Ho\n0.434502 0.434502 0.000000 Ho\n0.565498 0.000000 0.000000 Ho\n0.758423 0.758423 0.500000 Mg\n0.241577 0.000000 0.500000 Mg\n0.000000 0.241577 0.500000 Mg\n0.666667 0.333333 0.500000 In\n0.000000 0.000000 0.000000 In\n0.333333 0.666667 0.500000 In\n",
"nsites": 9,
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"elements": [
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"In"
],
"chemical_system": "Ho-In-Mg",
"density": 6.637118377315374,
"density_atomic": 0.03943682751708349,
"volume": 228.21308321774424,
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"formula_full": "Ho3 Mg3 In3",
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"formula_anonymous": "ABC",
"energy": -30.18547304,
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"updated_at": "2021-11-28T01:35:50.986000Z",
"spacegroup": 189
},
{
"id": "mp-1219939",
"created_at": "2022-09-04T14:42:47.177878Z",
"structure_string": "Pd1 Pb4 Au1\n1.0\n-3.613108 3.613108 2.913645\n3.613108 -3.613108 2.913645\n3.613108 3.613108 -2.913645\nPd Pb Au\n1 4 1\ndirect\n0.500000 0.500000 0.000000 Pd\n0.909267 0.409267 0.818535 Pb\n0.590733 0.090733 0.181465 Pb\n0.090733 0.909267 0.500000 Pb\n0.409267 0.590733 0.500000 Pb\n0.000000 0.000000 0.000000 Au\n",
"nsites": 6,
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"elements": [
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"Pb",
"Au"
],
"chemical_system": "Au-Pb-Pd",
"density": 12.3568729692114,
"density_atomic": 0.03943598896362445,
"volume": 152.14529057542765,
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"formula_full": "Pd1 Pb4 Au1",
"formula_reduced": "PdPb4Au",
"formula_anonymous": "ABC4",
"energy": -24.09747627,
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"updated_at": "2021-11-28T01:35:51.073000Z",
"spacegroup": 97
},
{
"id": "mp-1022638",
"created_at": "2022-09-04T14:43:20.002350Z",
"structure_string": "Na2 Y2 Mg12\n1.0\n5.268954 0.000000 0.000000\n0.000000 6.657913 0.000000\n0.000000 0.000000 11.565681\nNa Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.162075 Na\n0.500000 0.000000 0.662075 Na\n0.000000 0.500000 0.337295 Y\n0.000000 0.000000 0.837295 Y\n0.000000 0.748757 0.081544 Mg\n0.000000 0.251243 0.081544 Mg\n0.000000 0.000000 0.336267 Mg\n0.500000 0.248816 0.417213 Mg\n0.500000 0.751184 0.417213 Mg\n0.500000 0.000000 0.166849 Mg\n0.000000 0.248757 0.581544 Mg\n0.000000 0.751243 0.581544 Mg\n0.000000 0.500000 0.836267 Mg\n0.500000 0.748816 0.917213 Mg\n0.500000 0.251184 0.917213 Mg\n0.500000 0.500000 0.666849 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Y",
"Mg"
],
"chemical_system": "Mg-Na-Y",
"density": 2.109613774565005,
"density_atomic": 0.03943539998715717,
"volume": 405.72683439779183,
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"formula_full": "Na2 Y2 Mg12",
"formula_reduced": "NaYMg6",
"formula_anonymous": "ABC6",
"energy": -33.74166028,
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"updated_at": "2021-11-28T01:36:13.956000Z",
"spacegroup": 38
},
{
"id": "mp-1227013",
"created_at": "2022-09-04T14:47:23.221059Z",
"structure_string": "Cd2 Sb6 S11\n1.0\n3.884688 0.000000 0.000000\n0.000000 9.362750 0.000000\n0.000000 0.780441 13.246808\nCd Sb S\n2 6 11\ndirect\n0.500000 0.748497 0.275407 Cd\n0.000000 0.281038 0.810888 Cd\n0.500000 0.245996 0.221874 Sb\n0.000000 0.735248 0.704895 Sb\n0.000000 0.555438 0.997594 Sb\n0.500000 0.444980 0.507087 Sb\n0.000000 0.076025 0.480640 Sb\n0.500000 0.943754 0.978516 Sb\n0.000000 0.175480 0.111271 S\n0.500000 0.805675 0.590742 S\n0.000000 0.654091 0.377556 S\n0.500000 0.344768 0.925740 S\n0.000000 0.780881 0.105296 S\n0.500000 0.189586 0.594407 S\n0.500000 0.024129 0.333554 S\n0.000000 0.000510 0.844370 S\n0.000000 0.321746 0.393873 S\n0.500000 0.692983 0.897666 S\n0.000000 0.472176 0.656425 S\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Cd-S-Sb",
"density": 4.508356328470696,
"density_atomic": 0.039435085616565564,
"volume": 481.8044566896702,
"volume_molar": 15.271022405160618,
"formula_full": "Cd2 Sb6 S11",
"formula_reduced": "Cd2Sb6S11",
"formula_anonymous": "A2B6C11",
"energy": -81.3915376,
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"updated_at": "2021-11-28T01:38:01.712000Z",
"spacegroup": 6
},
{
"id": "mp-1192112",
"created_at": "2022-09-04T14:45:09.358811Z",
"structure_string": "Zr6 Fe1 Cl15\n1.0\n-5.185935 5.185935 5.185935\n5.185935 -5.185935 5.185935\n5.185935 5.185935 -5.185935\nZr Fe Cl\n6 1 15\ndirect\n0.760777 0.760777 0.000000 Zr\n0.239223 0.000000 0.239223 Zr\n0.000000 0.239223 0.239223 Zr\n0.239223 0.239223 0.000000 Zr\n0.760777 0.000000 0.760777 Zr\n0.000000 0.760777 0.760777 Zr\n0.000000 0.000000 0.000000 Fe\n0.247242 0.247242 0.494485 Cl\n0.752758 0.000000 0.247242 Cl\n0.000000 0.752758 0.247242 Cl\n0.752758 0.247242 0.000000 Cl\n0.247242 0.494485 0.247242 Cl\n0.000000 0.247242 0.752758 Cl\n0.247242 0.752758 0.000000 Cl\n0.247242 0.000000 0.752758 Cl\n0.494485 0.247242 0.247242 Cl\n0.752758 0.752758 0.505515 Cl\n0.752758 0.505515 0.752758 Cl\n0.505515 0.752758 0.752758 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-Fe-Zr",
"density": 3.3782955274011908,
"density_atomic": 0.039434967051713433,
"volume": 557.880521902049,
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"formula_full": "Zr6 Fe1 Cl15",
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"energy": -132.80921004,
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"updated_at": "2021-11-28T01:36:49.844000Z",
"spacegroup": 229
},
{
"id": "mp-1226514",
"created_at": "2022-09-04T14:40:36.908746Z",
"structure_string": "In1 Cu1 Se2\n1.0\n-2.074535 -3.583272 0.007774\n-4.149069 0.000000 0.000000\n0.000000 0.014208 -6.822622\nIn Cu Se\n1 1 2\ndirect\n0.335064 0.332468 0.639241 In\n0.665767 0.667117 0.080172 Cu\n0.666035 0.666983 0.455768 Se\n0.333135 0.333432 0.014419 Se\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cu-In-Se",
"density": 5.505230668718471,
"density_atomic": 0.03943485151211313,
"volume": 101.43311935056552,
"volume_molar": 15.271113061374633,
"formula_full": "In1 Cu1 Se2",
"formula_reduced": "InCuSe2",
"formula_anonymous": "ABC2",
"energy": -16.27574649,
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"updated_at": "2021-11-28T01:35:05.728000Z",
"spacegroup": 156
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{
"id": "mp-866813",
"created_at": "2022-09-04T14:47:59.941292Z",
"structure_string": "Ca16 Sn8 S32\n1.0\n7.170775 0.000000 0.000000\n0.000000 11.782636 0.000000\n0.000000 0.000000 16.807509\nCa Sn S\n16 8 32\ndirect\n0.771880 0.994839 0.123252 Ca\n0.228120 0.494839 0.876748 Ca\n0.271880 0.494839 0.376748 Ca\n0.728120 0.994839 0.623252 Ca\n0.807301 0.882616 0.380054 Ca\n0.192699 0.382616 0.619946 Ca\n0.307301 0.382616 0.119946 Ca\n0.692699 0.882616 0.880054 Ca\n0.818539 0.631416 0.188030 Ca\n0.181461 0.131416 0.811970 Ca\n0.318539 0.131416 0.311970 Ca\n0.681461 0.631416 0.688030 Ca\n0.790066 0.245156 0.449381 Ca\n0.209934 0.745156 0.550619 Ca\n0.290066 0.745156 0.050619 Ca\n0.709934 0.245156 0.949381 Ca\n0.719199 0.602798 0.471520 Sn\n0.280801 0.102798 0.528480 Sn\n0.219199 0.102798 0.028480 Sn\n0.780801 0.602798 0.971520 Sn\n0.811611 0.274560 0.236179 Sn\n0.188389 0.774560 0.763821 Sn\n0.311611 0.774560 0.263821 Sn\n0.688389 0.274560 0.736179 Sn\n0.525765 0.934860 0.259977 S\n0.474235 0.434860 0.740023 S\n0.025765 0.434860 0.240023 S\n0.974235 0.934860 0.759977 S\n0.546917 0.462126 0.982340 S\n0.453083 0.962126 0.017660 S\n0.046917 0.962126 0.517660 S\n0.953083 0.462126 0.482340 S\n0.545147 0.325580 0.322827 S\n0.454853 0.825580 0.677173 S\n0.045147 0.825580 0.177173 S\n0.954853 0.325580 0.822827 S\n0.569367 0.043375 0.466799 S\n0.430633 0.543375 0.533201 S\n0.069367 0.543375 0.033201 S\n0.930633 0.043375 0.966799 S\n0.641308 0.665727 0.340861 S\n0.358692 0.165727 0.659139 S\n0.141308 0.165727 0.159139 S\n0.858692 0.665727 0.840861 S\n0.638193 0.224954 0.118743 S\n0.361807 0.724954 0.881257 S\n0.138193 0.724954 0.381257 S\n0.861807 0.224954 0.618743 S\n0.694820 0.766810 0.047478 S\n0.305180 0.266810 0.952522 S\n0.194820 0.266810 0.452522 S\n0.805180 0.766810 0.547478 S\n0.912437 0.110984 0.317882 S\n0.087563 0.610984 0.682118 S\n0.412437 0.610984 0.182118 S\n0.587563 0.110984 0.817882 S\n",
"nsites": 56,
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"elements": [
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"volume": 1420.0770520898766,
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"formula_full": "Ca16 Sn8 S32",
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"energy": -284.19540374,
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"spacegroup": 33
},
{
"id": "mp-1183702",
"created_at": "2022-09-04T14:48:20.014803Z",
"structure_string": "Cr2 Cl2\n1.0\n2.055440 -3.560126 0.000000\n2.055440 3.560126 0.000000\n0.000000 0.000000 6.930989\nCr Cl\n2 2\ndirect\n0.666667 0.333333 0.870685 Cr\n0.333333 0.666667 0.370685 Cr\n0.666667 0.333333 0.504315 Cl\n0.333333 0.666667 0.004315 Cl\n",
"nsites": 4,
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"elements": [
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"density": 2.8631167611283694,
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"volume": 101.4367621052108,
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"formula_full": "Cr2 Cl2",
"formula_reduced": "CrCl",
"formula_anonymous": "AB",
"energy": -24.13853209,
"energy_per_atom": -6.0346330225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.91053209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9967211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.940000Z",
"spacegroup": 186
},
{
"id": "mp-1183370",
"created_at": "2022-09-04T14:45:27.699731Z",
"structure_string": "Ba4 Sn4 S12\n1.0\n3.994466 0.000000 0.000000\n0.000000 8.596266 0.000000\n0.000000 0.000000 14.771123\nBa Sn S\n4 4 12\ndirect\n0.750000 0.577259 0.674161 Ba\n0.250000 0.922741 0.174161 Ba\n0.250000 0.422741 0.325839 Ba\n0.750000 0.077259 0.825839 Ba\n0.250000 0.668659 0.942598 Sn\n0.750000 0.331341 0.057402 Sn\n0.250000 0.168659 0.557402 Sn\n0.750000 0.831341 0.442598 Sn\n0.250000 0.659329 0.501838 S\n0.750000 0.840671 0.001838 S\n0.250000 0.028186 0.399525 S\n0.750000 0.471814 0.899525 S\n0.250000 0.528186 0.100475 S\n0.250000 0.289541 0.709557 S\n0.750000 0.210459 0.209557 S\n0.250000 0.789541 0.790443 S\n0.750000 0.710459 0.290443 S\n0.750000 0.340671 0.498162 S\n0.250000 0.159329 0.998162 S\n0.750000 0.971814 0.600475 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ba",
"Sn",
"S"
],
"chemical_system": "Ba-S-Sn",
"density": 4.6127063560806905,
"density_atomic": 0.03943191840954856,
"volume": 507.20332174244254,
"volume_molar": 15.272248987362788,
"formula_full": "Ba4 Sn4 S12",
"formula_reduced": "BaSnS3",
"formula_anonymous": "ABC3",
"energy": -101.25903663,
"energy_per_atom": -5.0629518314999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.22303663,
"band_gap": 0.8569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.021000Z",
"spacegroup": 62
}
]
}