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{
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"results": [
{
"id": "mp-758447",
"created_at": "2022-09-04T14:43:09.207613Z",
"structure_string": "Li2 Ti2 P8 O24\n1.0\n3.934171 7.698933 0.000000\n-3.934171 7.698933 0.000000\n0.000000 4.618234 7.950792\nLi Ti P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.316658 0.683342 0.750000 Ti\n0.683342 0.316658 0.250000 Ti\n0.301002 0.422052 0.142978 P\n0.659817 0.044525 0.100854 P\n0.955475 0.340183 0.399146 P\n0.577948 0.698998 0.357022 P\n0.422052 0.301002 0.642978 P\n0.044525 0.659817 0.600854 P\n0.340183 0.955475 0.899146 P\n0.698998 0.577948 0.857022 P\n0.728897 0.073808 0.209305 O\n0.202118 0.587291 0.005914 O\n0.139040 0.381651 0.302958 O\n0.439728 0.219697 0.084699 O\n0.582401 0.551352 0.797757 O\n0.780303 0.560272 0.415301 O\n0.618349 0.860960 0.197042 O\n0.982317 0.197878 0.565604 O\n0.412709 0.797882 0.494086 O\n0.802122 0.017683 0.934396 O\n0.926192 0.271103 0.290695 O\n0.448648 0.417599 0.702243 O\n0.551352 0.582401 0.297757 O\n0.073808 0.728897 0.709305 O\n0.197878 0.982317 0.065604 O\n0.587291 0.202118 0.505914 O\n0.017683 0.802122 0.434396 O\n0.381651 0.139040 0.802958 O\n0.219697 0.439728 0.584699 O\n0.417599 0.448648 0.202243 O\n0.560272 0.780303 0.915301 O\n0.860960 0.618349 0.697042 O\n0.797882 0.412709 0.994086 O\n0.271103 0.926192 0.790695 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
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"density_atomic": 0.0747443449429807,
"volume": 481.64178878633396,
"volume_molar": 8.056985133248592,
"formula_full": "Li2 Ti2 P8 O24",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -278.16882974,
"energy_per_atom": -7.726911937222222,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.636000Z",
"spacegroup": 15
},
{
"id": "mp-1175016",
"created_at": "2022-09-04T14:43:09.219907Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.987384 0.000000 0.000000\n0.807964 6.447351 0.000000\n1.138167 0.504590 6.702032\nLi Mn Co O\n7 2 3 12\ndirect\n0.743236 0.741109 0.745171 Li\n0.752690 0.421365 0.085787 Li\n0.251834 0.908057 0.581691 Li\n0.247515 0.581694 0.911876 Li\n0.755386 0.089780 0.425665 Li\n0.252237 0.259363 0.248709 Li\n0.502532 0.500337 0.502102 Li\n0.000595 0.000425 0.999286 Mn\n0.498545 0.172826 0.827507 Mn\n0.999536 0.657042 0.344841 Co\n0.000203 0.338500 0.660946 Co\n0.501861 0.827772 0.172817 Co\n0.858954 0.727561 0.039909 O\n0.887029 0.393516 0.369516 O\n0.369060 0.891310 0.879197 O\n0.340448 0.558398 0.216701 O\n0.858895 0.068394 0.704827 O\n0.363761 0.208363 0.576812 O\n0.658967 0.787385 0.436351 O\n0.633652 0.436035 0.791879 O\n0.142650 0.934453 0.296340 O\n0.107936 0.604274 0.624180 O\n0.629153 0.121439 0.096291 O\n0.143325 0.270602 0.961598 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.062651565412864,
"density_atomic": 0.11136548752972776,
"volume": 215.5066217762794,
"volume_molar": 5.407546712703482,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.01423435,
"energy_per_atom": -6.542259764583334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -140.52023435,
"band_gap": 0.0806,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.621000Z",
"spacegroup": 1
},
{
"id": "mp-1182840",
"created_at": "2022-09-04T14:43:09.241244Z",
"structure_string": "Be2 N12 O28\n1.0\n7.213939 0.000000 0.000000\n-2.485328 -7.827962 0.000000\n-3.112660 0.886746 -14.368002\nBe N O\n2 12 28\ndirect\n0.831212 0.972292 0.962549 Be\n0.752437 0.428067 0.514904 Be\n0.487261 0.415501 0.555815 N\n0.076460 0.308214 0.324529 N\n0.914498 0.299922 0.653101 N\n0.933106 0.876754 0.820794 N\n0.763030 0.396015 0.180137 N\n0.223258 0.161406 0.051493 N\n0.836205 0.273617 0.908728 N\n0.987791 0.688366 0.479611 N\n0.180978 0.567839 0.867108 N\n0.017182 0.023771 0.595980 N\n0.681976 0.859142 0.107365 N\n0.354172 0.918599 0.299234 N\n0.483656 0.944060 0.764098 O\n0.221651 0.431293 0.348114 O\n0.035194 0.800657 0.795047 O\n0.543982 0.950573 0.691536 O\n0.190495 0.048210 0.605055 O\n0.330399 0.547244 0.706295 O\n0.691533 0.001977 0.132849 O\n0.743043 0.833783 0.032627 O\n0.660952 0.520340 0.591154 O\n0.860365 0.928122 0.559925 O\n0.923690 0.382648 0.174197 O\n0.865757 0.533779 0.443046 O\n0.021391 0.167798 0.353896 O\n0.486232 0.899918 0.360298 O\n0.200521 0.643159 0.061875 O\n0.330881 0.582410 0.849654 O\n0.364122 0.245828 0.021756 O\n0.675193 0.362164 0.242838 O\n0.317773 0.587981 0.117052 O\n0.103601 0.763602 0.433800 O\n0.503480 0.320046 0.490395 O\n0.872897 0.296269 0.564429 O\n0.987404 0.191371 0.689385 O\n0.740773 0.371788 0.897949 O\n0.204266 0.099695 0.125462 O\n0.756472 0.129565 0.952145 O\n0.963038 0.898581 0.913691 O\n0.191269 0.827633 0.260082 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Be",
"N",
"O"
],
"chemical_system": "Be-N-O",
"density": 1.2977201644980323,
"density_atomic": 0.05176446576057786,
"volume": 811.3674000666658,
"volume_molar": 11.633734979230226,
"formula_full": "Be2 N12 O28",
"formula_reduced": "Be(N3O7)2",
"formula_anonymous": "AB6C14",
"energy": -254.76199387,
"energy_per_atom": -6.065761758809524,
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"energy_uncorrected": -250.25399387,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.116000Z",
"spacegroup": 1
},
{
"id": "mp-1275142",
"created_at": "2022-09-04T14:43:09.082269Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.199677 -0.140162 4.337514\n4.282077 -0.058374 -4.426983\n-0.199271 8.493431 -0.086462\nLi Mn O F\n4 8 12 4\ndirect\n0.210034 0.003754 0.107624 Li\n0.711688 0.503665 0.607193 Li\n0.789865 0.996429 0.892320 Li\n0.288239 0.496280 0.392788 Li\n0.499983 0.500057 0.000126 Mn\n0.000427 0.999548 0.499892 Mn\n0.748872 0.750272 0.249290 Mn\n0.251114 0.249799 0.750572 Mn\n0.500210 0.999853 0.499890 Mn\n0.000119 0.500186 0.000068 Mn\n0.748614 0.250123 0.249529 Mn\n0.250975 0.749722 0.750576 Mn\n0.045246 0.995275 0.734324 O\n0.543141 0.496669 0.233851 O\n0.280959 0.768657 0.525677 O\n0.780340 0.270252 0.024758 O\n0.258288 0.209174 0.520239 O\n0.757641 0.710694 0.020176 O\n0.741730 0.790721 0.479718 O\n0.242414 0.289426 0.979909 O\n0.954731 0.004718 0.265658 O\n0.456715 0.503403 0.766181 O\n0.718958 0.231213 0.474298 O\n0.219817 0.729894 0.975331 O\n0.521570 0.009439 0.764935 F\n0.019855 0.510430 0.264445 F\n0.478346 0.990649 0.235035 F\n0.980111 0.489699 0.735598 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.870312588648267,
"density_atomic": 0.0887599653618521,
"volume": 315.45753635494367,
"volume_molar": 6.784748884758172,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -212.68353449,
"energy_per_atom": -7.5958405175,
"energy_above_hull": null,
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"energy_uncorrected": -189.24753449,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.132000Z",
"spacegroup": 12
},
{
"id": "mp-1223956",
"created_at": "2022-09-04T14:43:09.102750Z",
"structure_string": "Ho2 Te1 S2\n1.0\n-2.086927 2.676394 6.687591\n2.086927 -2.676394 6.687591\n2.086927 2.676394 -6.687591\nHo Te S\n2 1 2\ndirect\n0.832367 0.332367 0.500000 Ho\n0.167633 0.667633 0.500000 Ho\n0.000000 0.000000 0.000000 Te\n0.701540 0.701540 0.000000 S\n0.298460 0.298460 0.000000 S\n",
"nsites": 5,
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"elements": [
"Ho",
"Te",
"S"
],
"chemical_system": "Ho-S-Te",
"density": 5.796847633644764,
"density_atomic": 0.03346439693218578,
"volume": 149.41252370787657,
"volume_molar": 17.995664981513396,
"formula_full": "Ho2 Te1 S2",
"formula_reduced": "Ho2TeS2",
"formula_anonymous": "AB2C2",
"energy": -31.27572955,
"energy_per_atom": -6.25514591,
"energy_above_hull": null,
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"energy_uncorrected": -29.84772955,
"band_gap": 1.7469,
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"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.151000Z",
"spacegroup": 71
},
{
"id": "mp-1360639",
"created_at": "2022-09-04T14:43:09.108410Z",
"structure_string": "Li2 Bi4 P6 O24\n1.0\n-8.771530 0.000000 0.000000\n4.374160 7.620769 0.000000\n-0.045014 -5.031750 -8.264846\nLi Bi P O\n2 4 6 24\ndirect\n0.257943 0.318015 0.878346 Li\n0.742057 0.681985 0.121654 Li\n0.148140 0.864306 0.435203 Bi\n0.337287 0.661047 0.033438 Bi\n0.662713 0.338953 0.966562 Bi\n0.851860 0.135694 0.564797 Bi\n0.548524 0.734965 0.764319 P\n0.738718 0.945632 0.241220 P\n0.046860 0.546675 0.246044 P\n0.953140 0.453325 0.753956 P\n0.261282 0.054368 0.758780 P\n0.451476 0.265035 0.235681 P\n0.208002 0.861110 0.890502 O\n0.553986 0.771697 0.913975 O\n0.398368 0.780881 0.613660 O\n0.743327 0.846747 0.750180 O\n0.150092 0.467862 0.884472 O\n0.131285 0.742920 0.254078 O\n0.786178 0.965766 0.404903 O\n0.500319 0.521247 0.811596 O\n0.526703 0.834748 0.190101 O\n0.027368 0.399410 0.406885 O\n0.848282 0.848943 0.246204 O\n0.158247 0.505161 0.186354 O\n0.841753 0.494839 0.813646 O\n0.151718 0.151057 0.753796 O\n0.972632 0.600590 0.593115 O\n0.473297 0.165252 0.809899 O\n0.499681 0.478753 0.188404 O\n0.213822 0.034234 0.595097 O\n0.868715 0.257080 0.745922 O\n0.849908 0.532138 0.115528 O\n0.256673 0.153253 0.249820 O\n0.601632 0.219119 0.386340 O\n0.446014 0.228303 0.086025 O\n0.791998 0.138890 0.109498 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.266933668870258,
"density_atomic": 0.0651618768046562,
"volume": 552.4702750339994,
"volume_molar": 9.241816005474051,
"formula_full": "Li2 Bi4 P6 O24",
"formula_reduced": "LiBi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -115.80032136,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.079000Z",
"spacegroup": 2
},
{
"id": "mp-753019",
"created_at": "2022-09-04T14:43:09.240379Z",
"structure_string": "Li2 Mn4 F18\n1.0\n4.923242 0.000000 0.000000\n-0.128745 8.501061 0.000000\n-2.328587 -3.504070 7.736234\nLi Mn F\n2 4 18\ndirect\n0.037195 0.131368 0.421945 Li\n0.962805 0.868632 0.578055 Li\n0.694378 0.242506 0.759274 Mn\n0.395609 0.669712 0.799758 Mn\n0.604391 0.330288 0.200242 Mn\n0.305622 0.757494 0.240726 Mn\n0.568211 0.674652 0.651115 F\n0.197389 0.963592 0.257189 F\n0.218511 0.775557 0.432047 F\n0.558050 0.467573 0.795549 F\n0.325721 0.139940 0.629441 F\n0.959430 0.652153 0.107637 F\n0.937633 0.446897 0.325647 F\n0.594217 0.269066 0.968176 F\n0.266836 0.869437 0.813695 F\n0.733164 0.130563 0.186305 F\n0.405783 0.730934 0.031824 F\n0.062367 0.553103 0.674353 F\n0.040570 0.347847 0.892363 F\n0.674279 0.860060 0.370559 F\n0.441950 0.532427 0.204451 F\n0.781489 0.224443 0.567953 F\n0.802611 0.036408 0.742811 F\n0.431789 0.325348 0.348885 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.952025274927445,
"density_atomic": 0.0741237406496702,
"volume": 323.7829039609698,
"volume_molar": 8.124442597227173,
"formula_full": "Li2 Mn4 F18",
"formula_reduced": "LiMn2F9",
"formula_anonymous": "AB2C9",
"energy": -134.67096220000002,
"energy_per_atom": -5.6112900916666675,
"energy_above_hull": null,
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"energy_uncorrected": -119.68296220000002,
"band_gap": 0.9941999999999998,
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"updated_at": "2021-11-28T01:36:07.164000Z",
"spacegroup": 2
},
{
"id": "mp-1180577",
"created_at": "2022-09-04T14:43:09.272301Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n10.262388 3.031643 0.000000\n0.000000 3.031643 5.166844\n10.262388 0.000000 5.166844\nNa Np H O\n6 2 4 12\ndirect\n0.382642 0.117358 0.117358 Na\n0.132642 0.867358 0.867358 Na\n0.708357 0.303037 0.111728 Na\n0.876877 0.111728 0.303037 Na\n0.138272 0.373123 0.541643 Na\n0.946963 0.541643 0.373123 Na\n0.716968 0.783032 0.783032 Np\n0.466968 0.533032 0.533032 Np\n0.399026 0.579325 0.883651 H\n0.137997 0.883651 0.579325 H\n0.366349 0.112003 0.850974 H\n0.670675 0.850974 0.112003 H\n0.500498 0.727987 0.103906 O\n0.667609 0.103906 0.727987 O\n0.146094 0.582391 0.749502 O\n0.522013 0.749502 0.582391 O\n0.763469 0.460321 0.843724 O\n0.932485 0.843724 0.460321 O\n0.406276 0.317515 0.486531 O\n0.789679 0.486531 0.317515 O\n0.354699 0.531600 0.010749 O\n0.102952 0.010749 0.531600 O\n0.239251 0.147048 0.895301 O\n0.718400 0.895301 0.147048 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Np",
"H",
"O"
],
"chemical_system": "H-Na-Np-O",
"density": 4.1731003785305,
"density_atomic": 0.07464993054215535,
"volume": 321.5006340353797,
"volume_molar": 8.067175302459596,
"formula_full": "Na6 Np2 H4 O12",
"formula_reduced": "Na3Np(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -161.73179159,
"energy_per_atom": -6.738824649583333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.348000Z",
"spacegroup": 43
},
{
"id": "mp-7386",
"created_at": "2022-09-04T14:43:09.333329Z",
"structure_string": "Na2 Ag2 F8\n1.0\n-2.833920 2.833920 5.355094\n2.833920 -2.833920 5.355094\n2.833920 2.833920 -5.355094\nNa Ag F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Na\n0.750000 0.750000 0.000000 Na\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.449687 0.949687 0.145277 F\n0.195590 0.695590 0.145277 F\n0.550313 0.050313 0.854723 F\n0.050313 0.195590 0.500000 F\n0.804410 0.304410 0.854723 F\n0.304410 0.449687 0.500000 F\n0.949687 0.804410 0.500000 F\n0.695590 0.550313 0.500000 F\n",
"nsites": 12,
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"elements": [
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"Ag",
"F"
],
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"density": 3.9933343853293977,
"density_atomic": 0.06975558476283229,
"volume": 172.02923666685297,
"volume_molar": 8.633202317026182,
"formula_full": "Na2 Ag2 F8",
"formula_reduced": "NaAgF4",
"formula_anonymous": "ABC4",
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}