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{
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"results": [
{
"id": "mp-1042262",
"created_at": "2022-09-04T14:46:23.405656Z",
"structure_string": "Ca4 Mn8 O16\n1.0\n5.163791 0.000000 0.000000\n-0.320498 6.204756 0.000000\n-0.033089 -0.032547 11.178447\nCa Mn O\n4 8 16\ndirect\n0.132387 0.767885 0.750822 Ca\n0.867613 0.232115 0.249178 Ca\n0.493711 0.717411 0.249208 Ca\n0.506289 0.282589 0.750792 Ca\n0.496773 0.246676 0.485997 Mn\n0.492900 0.246732 0.013651 Mn\n0.503227 0.753324 0.514003 Mn\n0.507100 0.753268 0.986349 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.169162 0.224365 0.400943 O\n0.168414 0.285069 0.097116 O\n0.830838 0.775635 0.599057 O\n0.831586 0.714931 0.902884 O\n0.799880 0.278155 0.589479 O\n0.797399 0.224044 0.912838 O\n0.200120 0.721845 0.410521 O\n0.202601 0.775956 0.087162 O\n0.315349 0.526220 0.609267 O\n0.308579 0.036981 0.898098 O\n0.679932 0.969637 0.397782 O\n0.679074 0.469264 0.108027 O\n0.684651 0.473780 0.390733 O\n0.691421 0.963019 0.101902 O\n0.320068 0.030363 0.602218 O\n0.320926 0.530736 0.891973 O\n",
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"density": 3.9678018367020567,
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"volume": 358.1581482460212,
"volume_molar": 7.703138510994596,
"formula_full": "Ca4 Mn8 O16",
"formula_reduced": "CaMn2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "mp-33239",
"created_at": "2022-09-04T14:46:23.574865Z",
"structure_string": "Pu16 S24\n1.0\n-4.149880 4.149880 12.558102\n4.149880 -4.149880 12.558102\n4.149880 4.149880 -12.558102\nPu S\n16 24\ndirect\n0.084751 0.584751 0.500000 Pu\n0.875000 0.245180 0.870180 Pu\n0.345684 0.455862 0.379692 Pu\n0.665249 0.665249 0.000000 Pu\n0.375000 0.004820 0.129820 Pu\n0.076171 0.965992 0.620308 Pu\n0.544138 0.923829 0.889821 Pu\n0.995180 0.125000 0.370180 Pu\n0.334751 0.334751 0.000000 Pu\n0.754820 0.625000 0.629820 Pu\n0.034008 0.654316 0.110179 Pu\n0.415249 0.915249 0.500000 Pu\n0.205862 0.595684 0.879692 Pu\n0.673829 0.794138 0.389821 Pu\n0.404316 0.284008 0.610179 Pu\n0.715992 0.326171 0.120308 Pu\n0.028101 0.924114 0.744829 S\n0.740396 0.491466 0.097953 S\n0.009604 0.607557 0.251069 S\n0.393513 0.642443 0.902047 S\n0.356487 0.758534 0.748931 S\n0.179284 0.283272 0.255171 S\n0.721899 0.966728 0.396013 S\n0.570716 0.325886 0.603987 S\n0.687888 0.596558 0.752594 S\n0.403442 0.156036 0.091331 S\n0.674114 0.278101 0.244829 S\n0.064705 0.312112 0.908669 S\n0.033272 0.429284 0.755171 S\n0.392443 0.643513 0.402047 S\n0.843964 0.935295 0.247406 S\n0.241466 0.990396 0.597953 S\n0.357557 0.259604 0.751069 S\n0.075886 0.820716 0.103987 S\n0.716728 0.971899 0.896013 S\n0.346558 0.937888 0.252594 S\n0.685295 0.093964 0.747406 S\n0.062112 0.314705 0.408669 S\n0.508534 0.606487 0.248931 S\n0.906036 0.653442 0.591331 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"S"
],
"chemical_system": "Pu-S",
"density": 8.971020422143269,
"density_atomic": 0.04623862559731869,
"volume": 865.0776160249785,
"volume_molar": 13.024047930069132,
"formula_full": "Pu16 S24",
"formula_reduced": "Pu2S3",
"formula_anonymous": "A2B3",
"energy": -408.63301752,
"energy_per_atom": -10.215825438,
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"decomposes_to": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:35.413000Z",
"spacegroup": 122
},
{
"id": "mp-1223046",
"created_at": "2022-09-04T14:46:23.606342Z",
"structure_string": "La1 Mn1 Fe1 Ge2\n1.0\n-2.055293 2.055293 5.351137\n2.055293 -2.055293 5.351137\n2.055293 2.055293 -5.351137\nLa Mn Fe Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Fe\n0.630063 0.630063 0.000000 Ge\n0.369937 0.369937 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"La",
"Mn",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-La-Mn",
"density": 7.253673896780323,
"density_atomic": 0.05529889546847121,
"volume": 90.41771915409706,
"volume_molar": 10.890164638882412,
"formula_full": "La1 Mn1 Fe1 Ge2",
"formula_reduced": "LaMnFeGe2",
"formula_anonymous": "ABCD2",
"energy": -34.1490763,
"energy_per_atom": -6.829815259999999,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.4530494,
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"updated_at": "2021-11-28T01:37:32.800000Z",
"spacegroup": 119
},
{
"id": "mp-1194601",
"created_at": "2022-09-04T14:46:23.176905Z",
"structure_string": "Cs8 Cd4 Ge12 S32\n1.0\n7.569616 0.000000 0.000000\n0.000000 12.974011 0.000000\n0.000000 0.000000 17.330726\nCs Cd Ge S\n8 4 12 32\ndirect\n0.747634 0.367203 0.554597 Cs\n0.752366 0.632797 0.054597 Cs\n0.247634 0.132797 0.445403 Cs\n0.252366 0.867203 0.945403 Cs\n0.230716 0.194709 0.848210 Cs\n0.269284 0.805291 0.348210 Cs\n0.730716 0.305291 0.151790 Cs\n0.769284 0.694709 0.651790 Cs\n0.527570 0.501432 0.848226 Cd\n0.972430 0.498568 0.348226 Cd\n0.027570 0.998568 0.151774 Cd\n0.472430 0.001432 0.651774 Cd\n0.469307 0.470656 0.346133 Ge\n0.030693 0.529344 0.846133 Ge\n0.969307 0.029344 0.653867 Ge\n0.530693 0.970656 0.153867 Ge\n0.261279 0.446317 0.017505 Ge\n0.238721 0.553683 0.517505 Ge\n0.761279 0.053683 0.982495 Ge\n0.738721 0.946317 0.482495 Ge\n0.268501 0.452858 0.677132 Ge\n0.231499 0.547142 0.177132 Ge\n0.768501 0.047142 0.322868 Ge\n0.731499 0.952858 0.822868 Ge\n0.501051 0.383956 0.729762 S\n0.998949 0.616044 0.229762 S\n0.001051 0.116044 0.270238 S\n0.498949 0.883956 0.770238 S\n0.987854 0.923547 0.760428 S\n0.512146 0.076453 0.260428 S\n0.487854 0.576453 0.239572 S\n0.012146 0.423547 0.739572 S\n0.734452 0.126963 0.656047 S\n0.765548 0.873037 0.156047 S\n0.234452 0.373037 0.343953 S\n0.265548 0.626963 0.843953 S\n0.209748 0.125305 0.650155 S\n0.290252 0.874695 0.150155 S\n0.709748 0.374695 0.349845 S\n0.790252 0.625305 0.849845 S\n0.006668 0.113387 0.030809 S\n0.493332 0.886613 0.530809 S\n0.506668 0.386613 0.969191 S\n0.993332 0.613387 0.469191 S\n0.984229 0.914849 0.552242 S\n0.515771 0.085151 0.052242 S\n0.484229 0.585151 0.447758 S\n0.015771 0.414849 0.947758 S\n0.231915 0.384907 0.556595 S\n0.268085 0.615093 0.056595 S\n0.731915 0.115093 0.443405 S\n0.768085 0.884907 0.943405 S\n0.213615 0.379029 0.136744 S\n0.286385 0.620971 0.636744 S\n0.713615 0.120971 0.863256 S\n0.786385 0.879029 0.363256 S\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Cs",
"Cd",
"Ge",
"S"
],
"chemical_system": "Cd-Cs-Ge-S",
"density": 3.3275231203324966,
"density_atomic": 0.03290206533513756,
"volume": 1702.0208132708053,
"volume_molar": 18.303230203511546,
"formula_full": "Cs8 Cd4 Ge12 S32",
"formula_reduced": "Cs2CdGe3S8",
"formula_anonymous": "AB2C3D8",
"energy": -252.37448944,
"energy_per_atom": -4.506687311428571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -236.27848944,
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"updated_at": "2021-11-28T01:37:35.556000Z",
"spacegroup": 19
},
{
"id": "mp-862930",
"created_at": "2022-09-04T14:46:23.178463Z",
"structure_string": "Li2 Pm1 In1\n1.0\n0.000000 3.491008 3.491008\n3.491008 0.000000 3.491008\n3.491008 3.491008 0.000000\nLi Pm In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"In"
],
"chemical_system": "In-Li-Pm",
"density": 5.341231075432745,
"density_atomic": 0.04700861582617162,
"volume": 85.09078452322854,
"volume_molar": 12.810717044442795,
"formula_full": "Li2 Pm1 In1",
"formula_reduced": "Li2PmIn",
"formula_anonymous": "ABC2",
"energy": -12.57199069,
"energy_per_atom": -3.1429976725,
"energy_above_hull": null,
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"energy_uncorrected": -12.57199069,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.209000Z",
"spacegroup": 225
},
{
"id": "mp-1218230",
"created_at": "2022-09-04T14:46:23.185911Z",
"structure_string": "Sr1 In1 Au5\n1.0\n-3.683144 3.683144 2.778087\n3.683144 -3.683144 2.778087\n3.683144 3.683144 -2.778087\nSr In Au\n1 1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 In\n0.306205 0.693795 0.000000 Au\n0.693795 0.306205 0.000000 Au\n0.693795 0.693795 0.387589 Au\n0.306205 0.306205 0.612411 Au\n0.250000 0.750000 0.500000 Au\n",
"nsites": 7,
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"elements": [
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"In",
"Au"
],
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"density": 13.078431726409258,
"density_atomic": 0.04643600067732897,
"volume": 150.74510935257064,
"volume_molar": 12.968689534325323,
"formula_full": "Sr1 In1 Au5",
"formula_reduced": "SrInAu5",
"formula_anonymous": "ABC5",
"energy": -23.93803937,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:35.353000Z",
"spacegroup": 119
},
{
"id": "mp-1101214",
"created_at": "2022-09-04T14:46:23.186643Z",
"structure_string": "V2 O2 F4\n1.0\n3.102673 0.036086 -0.000001\n-0.000001 0.000002 3.633212\n0.232756 -9.405120 -0.000005\nV O F\n2 2 4\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.494662 0.000001 0.133300 F\n0.994666 0.500001 0.633396 F\n0.005334 0.499999 0.366604 F\n0.505338 0.999999 0.866700 F\n",
"nsites": 8,
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],
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"density": 3.286204511006298,
"density_atomic": 0.07543517699093104,
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"volume_molar": 7.983199616173756,
"formula_full": "V2 O2 F4",
"formula_reduced": "VOF2",
"formula_anonymous": "ABC2",
"energy": -57.97238958,
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"updated_at": "2021-11-28T01:37:34.602000Z",
"spacegroup": 71
},
{
"id": "mp-756427",
"created_at": "2022-09-04T14:46:23.191871Z",
"structure_string": "Li10 Sb2 S8\n1.0\n3.794013 -6.247929 0.000000\n3.794013 6.247929 0.000000\n0.000000 0.000000 7.920209\nLi Sb S\n10 2 8\ndirect\n0.120706 0.243376 0.307033 Li\n0.243376 0.120706 0.807033 Li\n0.156328 0.414815 0.016698 Li\n0.414815 0.156328 0.516698 Li\n0.858830 0.141170 0.698025 Li\n0.141170 0.858830 0.198025 Li\n0.843672 0.585185 0.516698 Li\n0.585185 0.843672 0.016698 Li\n0.879294 0.756624 0.807033 Li\n0.756624 0.879294 0.307033 Li\n0.666034 0.333966 0.094832 Sb\n0.333966 0.666034 0.594832 Sb\n0.015883 0.503340 0.766481 S\n0.503340 0.015883 0.266481 S\n0.978337 0.021663 0.029937 S\n0.021663 0.978337 0.529937 S\n0.518960 0.481040 0.712485 S\n0.481040 0.518960 0.212485 S\n0.984117 0.496660 0.266481 S\n0.496660 0.984117 0.766481 S\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Li-S-Sb",
"density": 2.518275015700338,
"density_atomic": 0.05326334751841069,
"volume": 375.4927343439486,
"volume_molar": 11.306350502882722,
"formula_full": "Li10 Sb2 S8",
"formula_reduced": "Li5SbS4",
"formula_anonymous": "AB4C5",
"energy": -84.8418787,
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"updated_at": "2021-11-28T01:37:30.353000Z",
"spacegroup": 36
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{
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{
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"structure_string": "Lu16 Cd4 Pd4\n1.0\n0.000000 6.706162 6.706162\n6.706162 0.000000 6.706162\n6.706162 6.706162 0.000000\nLu Cd Pd\n16 4 4\ndirect\n0.604044 0.604044 0.604044 Lu\n0.604044 0.604044 0.187867 Lu\n0.604044 0.187867 0.604044 Lu\n0.187867 0.604044 0.604044 Lu\n0.061562 0.438438 0.438438 Lu\n0.438438 0.061562 0.061562 Lu\n0.438438 0.061562 0.438438 Lu\n0.061562 0.438438 0.061562 Lu\n0.438438 0.438438 0.061562 Lu\n0.061562 0.061562 0.438438 Lu\n0.183641 0.816359 0.816359 Lu\n0.816359 0.183641 0.183641 Lu\n0.816359 0.183641 0.816359 Lu\n0.183641 0.816359 0.183641 Lu\n0.816359 0.816359 0.183641 Lu\n0.183641 0.183641 0.816359 Lu\n0.832923 0.832923 0.832923 Cd\n0.832923 0.832923 0.501232 Cd\n0.832923 0.501232 0.832923 Cd\n0.501232 0.832923 0.832923 Cd\n0.395077 0.395077 0.395077 Pd\n0.395077 0.395077 0.814770 Pd\n0.395077 0.814770 0.395077 Pd\n0.814770 0.395077 0.395077 Pd\n",
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{
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}