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{
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"results": [
{
"id": "mp-1079893",
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"structure_string": "Ba2 Ti2 Se6\n1.0\n3.561396 -6.168519 0.000000\n3.561396 6.168519 0.000000\n0.000000 0.000000 6.066513\nBa Ti Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.168506 0.831494 0.250000 Se\n0.168506 0.337013 0.250000 Se\n0.662987 0.831494 0.250000 Se\n0.831494 0.168506 0.750000 Se\n0.831494 0.662987 0.750000 Se\n0.337013 0.168506 0.750000 Se\n",
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{
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],
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"volume": 1172.7810914847564,
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"formula_full": "Tl4 Sb4 As8 Pb4 S24",
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"updated_at": "2021-11-28T01:36:14.407000Z",
"spacegroup": 14
},
{
"id": "mp-1212570",
"created_at": "2022-09-04T14:42:07.349394Z",
"structure_string": "K2 H12 F24\n1.0\n-4.851297 -8.402692 0.292191\n-5.358055 8.695269 -0.146095\n0.193389 0.334960 -11.625958\nK H F\n2 12 24\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.855055 0.819371 0.759163 H\n0.144945 0.180629 0.240837 H\n0.619453 0.922293 0.993365 H\n0.464316 0.819371 0.740837 H\n0.380547 0.077707 0.006635 H\n0.535684 0.180629 0.259163 H\n0.997300 0.252939 0.764898 H\n0.802840 0.922293 0.506635 H\n0.002700 0.747061 0.235102 H\n0.197160 0.077707 0.493365 H\n0.755639 0.252939 0.735102 H\n0.244361 0.747061 0.264898 H\n0.792958 0.699420 0.737262 F\n0.207042 0.300580 0.262738 F\n0.727252 0.986429 0.007838 F\n0.406462 0.699420 0.762738 F\n0.272748 0.013571 0.992162 F\n0.593538 0.300580 0.237262 F\n0.994829 0.252658 0.683821 F\n0.759177 0.986429 0.492162 F\n0.005171 0.747342 0.316179 F\n0.240823 0.013571 0.507838 F\n0.757830 0.252658 0.816179 F\n0.242170 0.747342 0.183821 F\n0.929396 0.946647 0.783444 F\n0.070604 0.053353 0.216556 F\n0.718349 0.661548 0.002630 F\n0.517252 0.946647 0.716556 F\n0.281651 0.338452 0.997370 F\n0.482748 0.053353 0.283444 F\n0.138337 0.345915 0.991119 F\n0.443199 0.661548 0.497370 F\n0.861663 0.654085 0.008881 F\n0.556801 0.338452 0.502630 F\n0.707579 0.345915 0.508881 F\n0.292421 0.654085 0.491119 F\n",
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{
"id": "mp-540668",
"created_at": "2022-09-04T14:41:58.744651Z",
"structure_string": "B16 S32\n1.0\n4.922928 0.000000 0.000000\n0.000000 12.458633 0.000000\n0.000000 6.725316 20.858170\nB S\n16 32\ndirect\n0.861555 0.085580 0.630461 B\n0.361555 0.914420 0.869539 B\n0.138445 0.914420 0.369539 B\n0.638445 0.085580 0.130461 B\n0.685583 0.271006 0.533440 B\n0.185583 0.728994 0.966560 B\n0.314417 0.728994 0.466560 B\n0.814417 0.271006 0.033440 B\n0.610574 0.693557 0.592534 B\n0.110574 0.306443 0.907466 B\n0.389426 0.306443 0.407466 B\n0.889426 0.693557 0.092534 B\n0.831551 0.833079 0.655815 B\n0.331551 0.166921 0.844185 B\n0.168449 0.166921 0.344185 B\n0.668449 0.833079 0.155815 B\n0.966118 0.198320 0.660762 S\n0.466118 0.801680 0.839238 S\n0.033882 0.801680 0.339238 S\n0.533882 0.198320 0.160762 S\n0.832718 0.337643 0.587977 S\n0.332718 0.662357 0.912023 S\n0.167282 0.662357 0.412023 S\n0.667282 0.337643 0.087977 S\n0.689299 0.118811 0.553950 S\n0.189299 0.881189 0.946050 S\n0.310701 0.881189 0.446050 S\n0.810701 0.118811 0.053950 S\n0.552650 0.373131 0.461112 S\n0.052650 0.626869 0.038888 S\n0.447350 0.626869 0.538888 S\n0.947350 0.373131 0.961112 S\n0.740757 0.591438 0.663972 S\n0.240757 0.408562 0.836028 S\n0.259243 0.408562 0.336028 S\n0.759243 0.591438 0.163972 S\n0.907152 0.696222 0.711356 S\n0.407152 0.303778 0.788644 S\n0.092848 0.303778 0.288644 S\n0.592848 0.696222 0.211356 S\n0.654776 0.842414 0.581884 S\n0.154776 0.157586 0.918116 S\n0.345224 0.157586 0.418116 S\n0.845224 0.842414 0.081884 S\n0.952456 0.947180 0.684456 S\n0.452456 0.052820 0.815544 S\n0.047544 0.052820 0.315544 S\n0.547544 0.947180 0.184456 S\n",
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"elements": [
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],
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{
"id": "mp-1025053",
"created_at": "2022-09-04T14:46:00.613039Z",
"structure_string": "Th2 Si2 Te2\n1.0\n-2.072840 2.072840 9.304357\n2.072840 -2.072840 9.304357\n2.072840 2.072840 -9.304357\nTh Si Te\n2 2 2\ndirect\n0.879683 0.879683 0.000000 Th\n0.120317 0.120317 0.000000 Th\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n0.689447 0.689447 0.000000 Te\n0.310553 0.310553 0.000000 Te\n",
"nsites": 6,
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"elements": [
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{
"id": "mp-1096430",
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"structure_string": "Ce8 Se16\n1.0\n5.640783 0.000000 0.000000\n0.000000 6.884036 0.000000\n0.000000 0.000000 16.471908\nCe Se\n8 16\ndirect\n0.500000 0.998526 0.539629 Ce\n0.500000 0.001474 0.039629 Ce\n0.500000 0.508849 0.799504 Ce\n0.500000 0.491151 0.299504 Ce\n0.000000 0.996334 0.234994 Ce\n0.000000 0.003666 0.734994 Ce\n0.000000 0.528347 0.993323 Ce\n0.000000 0.471653 0.493323 Ce\n0.000000 0.382385 0.826932 Se\n0.000000 0.617615 0.326932 Se\n0.000000 0.861196 0.565175 Se\n0.000000 0.138804 0.065175 Se\n0.500000 0.394657 0.970986 Se\n0.500000 0.605343 0.470986 Se\n0.500000 0.867350 0.706103 Se\n0.500000 0.132650 0.206103 Se\n0.254370 0.320975 0.639473 Se\n0.745630 0.320975 0.639473 Se\n0.745630 0.679025 0.139473 Se\n0.254370 0.679025 0.139473 Se\n0.246802 0.844101 0.893954 Se\n0.753198 0.844101 0.893954 Se\n0.753198 0.155899 0.393954 Se\n0.246802 0.155899 0.393954 Se\n",
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{
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"created_at": "2022-09-04T14:48:19.204465Z",
"structure_string": "Cr4 Pt4 N20 Cl20\n1.0\n7.882093 0.000000 0.000000\n0.000000 11.310472 0.000000\n0.000000 0.000000 14.349270\nCr Pt N Cl\n4 4 20 20\ndirect\n0.250000 0.917083 0.907439 Cr\n0.250000 0.582917 0.407439 Cr\n0.750000 0.082917 0.092561 Cr\n0.750000 0.417083 0.592561 Cr\n0.250000 0.337060 0.846409 Pt\n0.250000 0.162940 0.346409 Pt\n0.750000 0.662940 0.153591 Pt\n0.750000 0.837060 0.653591 Pt\n0.098782 0.950974 0.837171 N\n0.401218 0.549026 0.337171 N\n0.598782 0.049026 0.162829 N\n0.901218 0.450974 0.662829 N\n0.901218 0.049026 0.162829 N\n0.598782 0.450974 0.662829 N\n0.401218 0.950974 0.837171 N\n0.098782 0.549026 0.337171 N\n0.145310 0.728640 0.896549 N\n0.354690 0.771360 0.396549 N\n0.645310 0.271360 0.103451 N\n0.854690 0.228640 0.603451 N\n0.854690 0.271360 0.103451 N\n0.645310 0.228640 0.603451 N\n0.354690 0.728640 0.896549 N\n0.145310 0.771360 0.396549 N\n0.250000 0.652162 0.860445 N\n0.250000 0.847838 0.360445 N\n0.750000 0.347838 0.139555 N\n0.750000 0.152162 0.639555 N\n0.250000 0.425199 0.987434 Cl\n0.250000 0.074801 0.487434 Cl\n0.750000 0.574801 0.012566 Cl\n0.750000 0.925199 0.512566 Cl\n0.962707 0.341508 0.844651 Cl\n0.537293 0.158492 0.344651 Cl\n0.462707 0.658492 0.155349 Cl\n0.037293 0.841508 0.655349 Cl\n0.037293 0.658492 0.155349 Cl\n0.462707 0.841508 0.655349 Cl\n0.537293 0.341508 0.844651 Cl\n0.962707 0.158492 0.344651 Cl\n0.250000 0.230782 0.713404 Cl\n0.250000 0.269218 0.213404 Cl\n0.750000 0.769218 0.286596 Cl\n0.750000 0.730782 0.786596 Cl\n0.250000 0.038577 0.023663 Cl\n0.250000 0.461423 0.523663 Cl\n0.750000 0.961423 0.976337 Cl\n0.750000 0.538577 0.476337 Cl\n",
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"formula_full": "Cr4 Pt4 N20 Cl20",
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{
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"structure_string": "Ba2 Rh6 Pb12\n1.0\n4.206038 -13.768929 0.000000\n4.206038 13.768929 0.000000\n0.000000 0.000000 4.601793\nBa Rh Pb\n2 6 12\ndirect\n0.589272 0.410728 0.250000 Ba\n0.410728 0.589272 0.750000 Ba\n0.971448 0.406275 0.750000 Rh\n0.963025 0.036975 0.750000 Rh\n0.028552 0.593725 0.250000 Rh\n0.036975 0.963025 0.250000 Rh\n0.406275 0.971448 0.250000 Rh\n0.593725 0.028552 0.750000 Rh\n0.752979 0.845174 0.250000 Pb\n0.845174 0.752979 0.750000 Pb\n0.154826 0.247021 0.250000 Pb\n0.526066 0.869763 0.250000 Pb\n0.130237 0.473934 0.250000 Pb\n0.869763 0.526066 0.750000 Pb\n0.247021 0.154826 0.750000 Pb\n0.749871 0.250129 0.250000 Pb\n0.250129 0.749871 0.750000 Pb\n0.134762 0.865238 0.250000 Pb\n0.865238 0.134762 0.750000 Pb\n0.473934 0.130237 0.750000 Pb\n",
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{
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"structure_string": "Ba4 P14 Br2\n1.0\n6.962774 0.000000 0.000000\n0.000000 6.384208 0.000000\n0.000000 1.238847 11.990576\nBa P Br\n4 14 2\ndirect\n0.750000 0.288386 0.046378 Ba\n0.250000 0.711614 0.953622 Ba\n0.750000 0.067649 0.647660 Ba\n0.250000 0.932351 0.352340 Ba\n0.750000 0.494897 0.448120 P\n0.250000 0.505103 0.551880 P\n0.750000 0.830739 0.223575 P\n0.250000 0.169261 0.776425 P\n0.750000 0.831638 0.405421 P\n0.250000 0.168362 0.594579 P\n0.506554 0.625528 0.197730 P\n0.006554 0.374472 0.802270 P\n0.493446 0.374472 0.802270 P\n0.993446 0.625528 0.197730 P\n0.580823 0.359907 0.314073 P\n0.080823 0.640093 0.685927 P\n0.419177 0.640093 0.685927 P\n0.919177 0.359907 0.314073 P\n0.750000 0.844921 0.914494 Br\n0.250000 0.155079 0.085506 Br\n",
"nsites": 20,
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"elements": [
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"P",
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],
"chemical_system": "Ba-Br-P",
"density": 3.560167637785876,
"density_atomic": 0.037523265179342805,
"volume": 533.0026559365185,
"volume_molar": 16.04908509751782,
"formula_full": "Ba4 P14 Br2",
"formula_reduced": "Ba2P7Br",
"formula_anonymous": "AB2C7",
"energy": -103.39563722,
"energy_per_atom": -5.169781861,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -102.32763722,
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"updated_at": "2021-11-28T01:34:25.044000Z",
"spacegroup": 11
},
{
"id": "mp-1111120",
"created_at": "2022-09-04T14:42:21.908930Z",
"structure_string": "Li2 Cu1 Sb1 Cl6\n1.0\n0.000000 5.107667 5.107667\n5.107667 0.000000 5.107667\n5.107667 5.107667 0.000000\nLi Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740712 0.259288 0.259288 Cl\n0.259288 0.259288 0.740712 Cl\n0.259288 0.740712 0.740712 Cl\n0.259288 0.740712 0.259288 Cl\n0.740712 0.259288 0.740712 Cl\n0.740712 0.740712 0.259288 Cl\n",
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"elements": [
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"Sb",
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],
"chemical_system": "Cl-Cu-Li-Sb",
"density": 2.566548610997244,
"density_atomic": 0.03752340827312346,
"volume": 266.50031167778025,
"volume_molar": 16.049023895074644,
"formula_full": "Li2 Cu1 Sb1 Cl6",
"formula_reduced": "Li2CuSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -35.49212199,
"energy_per_atom": -3.5492121990000003,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -31.80812199,
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"updated_at": "2021-11-28T01:35:47.468000Z",
"spacegroup": 225
},
{
"id": "mp-1213857",
"created_at": "2022-09-04T14:41:29.246690Z",
"structure_string": "Ce2 Si2 Sn4\n1.0\n0.000000 0.000000 4.330975\n4.164894 0.000000 0.000000\n-2.082447 11.819365 0.000000\nCe Si Sn\n2 2 4\ndirect\n0.250000 0.365080 0.730161 Ce\n0.750000 0.634920 0.269839 Ce\n0.250000 0.149202 0.298403 Si\n0.750000 0.850798 0.701597 Si\n0.250000 0.750668 0.501337 Sn\n0.750000 0.249332 0.498663 Sn\n0.250000 0.040685 0.081369 Sn\n0.750000 0.959315 0.918631 Sn\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Si",
"Sn"
],
"chemical_system": "Ce-Si-Sn",
"density": 6.31853340378933,
"density_atomic": 0.03752374819138622,
"volume": 213.19831801441526,
"volume_molar": 16.04887851097566,
"formula_full": "Ce2 Si2 Sn4",
"formula_reduced": "CeSiSn2",
"formula_anonymous": "ABC2",
"energy": -40.4318274,
"energy_per_atom": -5.053978425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -40.4318274,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:08.777000Z",
"spacegroup": 63
},
{
"id": "mp-978928",
"created_at": "2022-09-04T14:45:03.807389Z",
"structure_string": "Sn2 Cl2\n1.0\n1.748773 -3.028963 0.000000\n1.748773 3.028963 0.000000\n0.000000 0.000000 10.062209\nSn Cl\n2 2\ndirect\n0.666667 0.333333 0.820510 Sn\n0.333333 0.666667 0.320510 Sn\n0.666667 0.333333 0.554491 Cl\n0.333333 0.666667 0.054491 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sn",
"Cl"
],
"chemical_system": "Cl-Sn",
"density": 4.8029549055672796,
"density_atomic": 0.037524010969239324,
"volume": 106.59841250123925,
"volume_molar": 16.04876612187516,
"formula_full": "Sn2 Cl2",
"formula_reduced": "SnCl",
"formula_anonymous": "AB",
"energy": -14.95959367,
"energy_per_atom": -3.7398984175,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -13.73159367,
"band_gap": 0.0,
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"total_magnetization": 3.06e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.510000Z",
"spacegroup": 186
}
]
}