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{
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"results": [
{
"id": "mp-831268",
"created_at": "2022-09-04T14:42:26.505094Z",
"structure_string": "Mn2 H24 S4 N4 O20\n1.0\n5.441139 0.000000 0.000000\n0.000000 6.252487 0.000000\n0.000000 0.660066 15.508780\nMn H S N O\n2 24 4 4 20\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.392560 0.863334 0.787245 H\n0.780455 0.798387 0.627603 H\n0.107440 0.863334 0.287245 H\n0.719545 0.798387 0.127603 H\n0.934833 0.783970 0.541241 H\n0.565167 0.783970 0.041241 H\n0.303212 0.686533 0.933143 H\n0.196788 0.686533 0.433143 H\n0.417960 0.596900 0.783624 H\n0.284437 0.601520 0.529014 H\n0.082040 0.596900 0.283624 H\n0.215563 0.601520 0.029014 H\n0.784437 0.398480 0.970986 H\n0.917960 0.403100 0.716376 H\n0.715563 0.398480 0.470986 H\n0.582040 0.403100 0.216376 H\n0.803212 0.313467 0.566857 H\n0.696788 0.313467 0.066857 H\n0.434833 0.216030 0.958759 H\n0.065167 0.216030 0.458759 H\n0.280455 0.201613 0.872397 H\n0.892560 0.136666 0.712755 H\n0.219545 0.201613 0.372397 H\n0.607440 0.136666 0.212755 H\n0.766095 0.745956 0.825913 S\n0.733905 0.745956 0.325913 S\n0.266095 0.254044 0.674087 S\n0.233905 0.254044 0.174087 S\n0.458356 0.727577 0.819302 N\n0.041644 0.727577 0.319302 N\n0.958356 0.272423 0.680698 N\n0.541644 0.272423 0.180698 N\n0.808127 0.932697 0.879475 O\n0.691873 0.932697 0.379475 O\n0.869016 0.785403 0.738806 O\n0.765439 0.793556 0.564305 O\n0.630984 0.785403 0.238806 O\n0.734561 0.793556 0.064305 O\n0.267780 0.727989 0.993160 O\n0.232220 0.727989 0.493160 O\n0.843937 0.541505 0.865648 O\n0.656063 0.541505 0.365648 O\n0.343937 0.458495 0.634352 O\n0.156063 0.458495 0.134352 O\n0.767780 0.272011 0.506840 O\n0.732220 0.272011 0.006840 O\n0.265439 0.206444 0.935695 O\n0.369016 0.214597 0.761194 O\n0.234561 0.206444 0.435695 O\n0.130984 0.214597 0.261194 O\n0.308127 0.067303 0.620525 O\n0.191873 0.067303 0.120525 O\n",
"nsites": 54,
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"elements": [
"Mn",
"H",
"S",
"N",
"O"
],
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"density": 2.009009035074896,
"density_atomic": 0.10234662043045227,
"volume": 527.618789686316,
"volume_molar": 5.884064109466353,
"formula_full": "Mn2 H24 S4 N4 O20",
"formula_reduced": "MnH12S2(NO5)2",
"formula_anonymous": "AB2C2D10E12",
"energy": -318.0194101,
"energy_per_atom": -5.889248335185186,
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"energy_uncorrected": -299.4994101,
"band_gap": 2.5769,
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"is_magnetic": true,
"total_magnetization": 9.9994851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.752000Z",
"spacegroup": 14
},
{
"id": "mp-1176395",
"created_at": "2022-09-04T14:48:03.734545Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n8.518624 0.000000 0.000000\n-2.196598 8.245920 0.000000\n-3.137092 -3.945452 8.920355\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.242932 0.238701 0.240381 Na\n0.760698 0.741954 0.254928 Na\n0.490592 0.011147 0.256158 Na\n0.986255 0.493057 0.238604 Na\n0.513972 0.006625 0.753849 Na\n0.228286 0.247813 0.745348 Na\n0.766810 0.765083 0.759751 Na\n0.431513 0.696087 0.912590 Na\n0.937998 0.189332 0.357431 Mn\n0.445268 0.693539 0.350763 Mn\n0.565355 0.310882 0.650414 Mn\n0.060096 0.800833 0.650418 Mn\n0.187912 0.943492 0.423638 P\n0.693487 0.439570 0.421134 P\n0.318914 0.566158 0.578540 P\n0.807891 0.056041 0.580495 P\n0.766440 0.017314 0.072444 C\n0.280416 0.527375 0.075228 C\n0.723661 0.476745 0.926042 C\n0.225345 0.976339 0.925973 C\n0.303320 0.053641 0.066016 O\n0.792923 0.550952 0.066498 O\n0.424198 0.679067 0.148798 O\n0.912575 0.163789 0.148884 O\n0.700815 0.954252 0.153889 O\n0.224683 0.475827 0.167374 O\n0.271719 0.845786 0.331046 O\n0.077902 0.025921 0.332553 O\n0.777802 0.330790 0.333801 O\n0.589629 0.515008 0.321342 O\n0.169691 0.423543 0.427537 O\n0.556795 0.307706 0.453835 O\n0.055495 0.805386 0.454416 O\n0.665599 0.910047 0.422947 O\n0.331804 0.090062 0.576713 O\n0.458339 0.692997 0.543968 O\n0.941695 0.187379 0.545680 O\n0.835745 0.587682 0.572771 O\n0.254476 0.685992 0.676473 O\n0.418526 0.485236 0.676765 O\n0.715946 0.150656 0.664594 O\n0.914336 0.976253 0.672833 O\n0.776180 0.534509 0.836847 O\n0.278237 0.027180 0.832290 O\n0.580180 0.325546 0.851582 O\n0.081469 0.828744 0.856102 O\n0.695652 0.943908 0.930536 O\n0.216313 0.452043 0.936508 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
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"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.7125953538093603,
"density_atomic": 0.07660383860813878,
"volume": 626.6004533472587,
"volume_molar": 7.861408604868761,
"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.00638144000004,
"energy_per_atom": -7.395966280000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -329.09838144,
"band_gap": 2.577,
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"is_magnetic": true,
"total_magnetization": 16.0050553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.951000Z",
"spacegroup": 1
},
{
"id": "mp-1199019",
"created_at": "2022-09-04T14:47:06.113769Z",
"structure_string": "Ag4 Sb4 S4 O8 F24\n1.0\n8.408338 0.000000 0.000000\n0.000000 7.836214 0.000000\n0.000000 7.666348 11.401868\nAg Sb S O F\n4 4 4 8 24\ndirect\n0.260565 0.709166 0.533244 Ag\n0.239435 0.709166 0.033244 Ag\n0.739435 0.290834 0.466756 Ag\n0.760565 0.290834 0.966756 Ag\n0.239746 0.367677 0.376474 Sb\n0.260254 0.367677 0.876474 Sb\n0.760254 0.632323 0.623526 Sb\n0.739746 0.632323 0.123526 Sb\n0.430278 0.000409 0.227011 S\n0.069722 0.000409 0.727011 S\n0.569722 0.999591 0.772989 S\n0.930278 0.999591 0.272989 S\n0.457535 0.871755 0.352705 O\n0.042465 0.871755 0.852705 O\n0.542465 0.128245 0.647295 O\n0.957535 0.128245 0.147295 O\n0.571412 0.078969 0.153637 O\n0.928588 0.078969 0.653637 O\n0.428588 0.921031 0.846363 O\n0.071412 0.921031 0.346363 O\n0.275245 0.079832 0.492737 F\n0.224755 0.079832 0.992737 F\n0.724755 0.920168 0.507263 F\n0.775245 0.920168 0.007263 F\n0.204578 0.652934 0.255898 F\n0.295422 0.652934 0.755898 F\n0.795422 0.347066 0.744102 F\n0.704578 0.347066 0.244102 F\n0.461411 0.421266 0.382669 F\n0.038589 0.421266 0.882669 F\n0.538589 0.578734 0.617331 F\n0.961411 0.578734 0.117331 F\n0.279204 0.325835 0.253306 F\n0.220796 0.325835 0.753306 F\n0.720796 0.674165 0.746694 F\n0.779204 0.674165 0.246694 F\n0.017354 0.306898 0.378394 F\n0.482646 0.306898 0.878394 F\n0.982646 0.693102 0.621606 F\n0.517354 0.693102 0.121606 F\n0.198703 0.422731 0.494543 F\n0.301297 0.422731 0.994543 F\n0.801297 0.577269 0.505457 F\n0.698703 0.577269 0.005457 F\n",
"nsites": 44,
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"elements": [
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"Sb",
"S",
"O",
"F"
],
"chemical_system": "Ag-F-O-S-Sb",
"density": 3.604446754912279,
"density_atomic": 0.058567976384935785,
"volume": 751.2637915097439,
"volume_molar": 10.282309773552209,
"formula_full": "Ag4 Sb4 S4 O8 F24",
"formula_reduced": "AgSbS(OF3)2",
"formula_anonymous": "ABCD2E6",
"energy": -224.18403862,
"energy_per_atom": -5.095091786818181,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:56.407000Z",
"spacegroup": 14
},
{
"id": "mp-1177168",
"created_at": "2022-09-04T14:43:09.089573Z",
"structure_string": "Li40 Ni8 H8 O32\n1.0\n8.776872 0.000000 0.000000\n0.000000 9.033917 0.000000\n0.000000 0.000000 10.638516\nLi Ni H O\n40 8 8 32\ndirect\n0.972829 0.583685 0.199425 Li\n0.972829 0.916315 0.199425 Li\n0.073127 0.066208 0.427731 Li\n0.073127 0.433792 0.427731 Li\n0.071175 0.750000 0.436378 Li\n0.122495 0.250000 0.979052 Li\n0.111019 0.569550 0.990794 Li\n0.111019 0.930450 0.990794 Li\n0.204640 0.585601 0.632182 Li\n0.204640 0.914399 0.632182 Li\n0.295361 0.085601 0.132182 Li\n0.295361 0.414399 0.132182 Li\n0.388981 0.069550 0.490794 Li\n0.388981 0.430450 0.490794 Li\n0.377505 0.750000 0.479052 Li\n0.428825 0.250000 0.936378 Li\n0.426873 0.566208 0.927731 Li\n0.426873 0.933792 0.927731 Li\n0.527171 0.083685 0.699425 Li\n0.527171 0.416315 0.699425 Li\n0.472829 0.583685 0.300575 Li\n0.472829 0.916315 0.300575 Li\n0.573127 0.066208 0.072269 Li\n0.573127 0.433792 0.072269 Li\n0.571175 0.750000 0.063622 Li\n0.622495 0.250000 0.520948 Li\n0.611019 0.569550 0.509206 Li\n0.611019 0.930450 0.509206 Li\n0.704639 0.585601 0.867818 Li\n0.704639 0.914399 0.867818 Li\n0.795361 0.085601 0.367818 Li\n0.795361 0.414399 0.367818 Li\n0.888981 0.069550 0.009206 Li\n0.888981 0.430450 0.009206 Li\n0.877505 0.750000 0.020948 Li\n0.928825 0.250000 0.563622 Li\n0.926873 0.933792 0.572269 Li\n0.926873 0.566208 0.572269 Li\n0.027171 0.083685 0.800575 Li\n0.027171 0.416315 0.800575 Li\n0.012221 0.250000 0.210834 Ni\n0.211013 0.250000 0.633358 Ni\n0.288987 0.750000 0.133358 Ni\n0.487779 0.750000 0.710834 Ni\n0.512221 0.250000 0.289166 Ni\n0.711013 0.250000 0.866642 Ni\n0.788987 0.750000 0.366642 Ni\n0.987779 0.750000 0.789166 Ni\n0.206686 0.585911 0.312779 H\n0.206686 0.914089 0.312779 H\n0.293314 0.085911 0.812779 H\n0.293314 0.414089 0.812779 H\n0.706686 0.585911 0.187221 H\n0.706686 0.914089 0.187221 H\n0.793314 0.085911 0.687221 H\n0.793314 0.414089 0.687221 H\n0.053252 0.750000 0.622235 O\n0.075571 0.416287 0.120598 O\n0.075571 0.083713 0.120598 O\n0.079087 0.413182 0.616578 O\n0.079087 0.086818 0.616578 O\n0.080068 0.750000 0.105323 O\n0.241997 0.073308 0.893923 O\n0.241997 0.426692 0.893923 O\n0.258003 0.573308 0.393923 O\n0.258003 0.926692 0.393923 O\n0.419932 0.250000 0.605323 O\n0.420913 0.586818 0.116578 O\n0.420913 0.913182 0.116578 O\n0.424429 0.583713 0.620598 O\n0.424429 0.916287 0.620598 O\n0.446748 0.250000 0.122235 O\n0.553252 0.750000 0.877765 O\n0.575571 0.083713 0.379402 O\n0.575571 0.416287 0.379402 O\n0.579087 0.086818 0.883422 O\n0.579087 0.413182 0.883422 O\n0.580068 0.750000 0.394677 O\n0.741997 0.073308 0.606077 O\n0.741997 0.426692 0.606077 O\n0.758003 0.573308 0.106077 O\n0.758003 0.926692 0.106077 O\n0.919932 0.250000 0.894677 O\n0.920913 0.913182 0.383422 O\n0.920913 0.586818 0.383422 O\n0.924429 0.916287 0.879402 O\n0.924429 0.583713 0.879402 O\n0.946748 0.250000 0.377765 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
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"Ni",
"H",
"O"
],
"chemical_system": "H-Li-Ni-O",
"density": 2.4946415534853115,
"density_atomic": 0.10432436746603523,
"volume": 843.5229672362985,
"volume_molar": 5.77251595794302,
"formula_full": "Li40 Ni8 H8 O32",
"formula_reduced": "Li5NiHO4",
"formula_anonymous": "ABC4D5",
"energy": -461.7860988700001,
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"updated_at": "2021-11-28T01:36:03.886000Z",
"spacegroup": 62
},
{
"id": "mp-1195634",
"created_at": "2022-09-04T14:40:34.044443Z",
"structure_string": "Cs2 Na4 Mn6 P8 Cl2 O28\n1.0\n2.674957 10.804053 0.000000\n-2.674957 10.804053 0.000000\n0.000000 6.698169 12.376590\nCs Na Mn P Cl O\n2 4 6 8 2 28\ndirect\n0.500000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.255378 0.303551 0.152752 Na\n0.696449 0.744622 0.347248 Na\n0.744622 0.696449 0.847248 Na\n0.303551 0.255378 0.652752 Na\n0.676728 0.641519 0.152266 Mn\n0.358481 0.323272 0.347734 Mn\n0.323272 0.358481 0.847734 Mn\n0.641519 0.676728 0.652266 Mn\n0.941048 0.058952 0.250000 Mn\n0.058952 0.941048 0.750000 Mn\n0.174292 0.142265 0.005815 P\n0.857735 0.825708 0.494185 P\n0.825708 0.857735 0.994185 P\n0.142265 0.174292 0.505815 P\n0.873930 0.883677 0.175616 P\n0.116323 0.126071 0.324384 P\n0.126070 0.116323 0.824384 P\n0.883677 0.873930 0.675616 P\n0.463014 0.536986 0.250000 Cl\n0.536986 0.463014 0.750000 Cl\n0.947263 0.963220 0.153064 O\n0.036780 0.052737 0.346936 O\n0.052737 0.036780 0.846936 O\n0.963220 0.947263 0.653064 O\n0.076754 0.142613 0.947117 O\n0.857387 0.923246 0.552883 O\n0.923246 0.857387 0.052883 O\n0.142613 0.076754 0.447117 O\n0.906591 0.413683 0.282523 O\n0.586317 0.093409 0.217477 O\n0.093409 0.586317 0.717477 O\n0.413683 0.906591 0.782523 O\n0.982580 0.255939 0.111077 O\n0.744061 0.017420 0.388923 O\n0.017420 0.744061 0.888923 O\n0.255939 0.982580 0.611077 O\n0.457054 0.859684 0.024482 O\n0.140316 0.542946 0.475518 O\n0.542946 0.140316 0.975518 O\n0.859684 0.457054 0.524482 O\n0.053459 0.616867 0.243051 O\n0.383133 0.946541 0.256949 O\n0.946541 0.383133 0.756949 O\n0.616867 0.053459 0.743051 O\n0.857921 0.680813 0.071534 O\n0.319187 0.142079 0.428466 O\n0.142079 0.319187 0.928466 O\n0.680813 0.857921 0.571534 O\n",
"nsites": 50,
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"elements": [
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"P",
"Cl",
"O"
],
"chemical_system": "Cl-Cs-Mn-Na-O-P",
"density": 3.3752205359528853,
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"volume": 715.376238917343,
"volume_molar": 8.616192814239259,
"formula_full": "Cs2 Na4 Mn6 P8 Cl2 O28",
"formula_reduced": "CsNa2Mn3P4ClO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -376.37824156,
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"updated_at": "2021-11-28T01:35:04.222000Z",
"spacegroup": 15
},
{
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{
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{
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}