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"results": [
{
"id": "mp-1221434",
"created_at": "2022-09-04T14:42:15.021891Z",
"structure_string": "Na4 Ta6 S12\n1.0\n14.611895 -2.923808 0.000000\n14.611895 2.923808 0.000000\n14.026847 0.000000 5.030277\nNa Ta S\n4 6 12\ndirect\n0.916515 0.916515 0.916515 Na\n0.583183 0.583183 0.583183 Na\n0.416817 0.416817 0.416817 Na\n0.083485 0.083485 0.083485 Na\n0.333240 0.333240 0.333240 Ta\n0.666760 0.666760 0.666760 Ta\n0.000000 0.000000 0.000000 Ta\n0.833547 0.166453 0.500000 Ta\n0.500000 0.833547 0.166453 Ta\n0.166453 0.500000 0.833547 Ta\n0.966029 0.629201 0.297464 S\n0.297464 0.966029 0.629201 S\n0.629201 0.297464 0.966029 S\n0.702536 0.370799 0.033971 S\n0.033971 0.702536 0.370799 S\n0.370799 0.033971 0.702536 S\n0.869901 0.534855 0.202445 S\n0.202445 0.869901 0.534855 S\n0.534855 0.202445 0.869901 S\n0.797555 0.465145 0.130099 S\n0.130099 0.797555 0.465145 S\n0.465145 0.130099 0.797555 S\n",
"nsites": 22,
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"volume": 429.8107656873945,
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"formula_full": "Na4 Ta6 S12",
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"spacegroup": 155
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{
"id": "mp-771242",
"created_at": "2022-09-04T14:42:15.022884Z",
"structure_string": "Li7 W5 O16\n1.0\n2.922455 5.222944 0.000000\n-2.922455 5.222944 0.000000\n0.000000 0.064282 9.917971\nLi W O\n7 5 16\ndirect\n0.339324 0.827360 0.210625 Li\n0.675804 0.675804 0.908647 Li\n0.003006 0.003006 0.989962 Li\n0.010382 0.010382 0.483802 Li\n0.827360 0.339324 0.210625 Li\n0.161989 0.161989 0.717355 Li\n0.333173 0.333173 0.397800 Li\n0.654323 0.654323 0.475639 W\n0.824555 0.824555 0.226819 W\n0.330852 0.330852 0.999704 W\n0.190642 0.634390 0.710835 W\n0.634390 0.190642 0.710835 W\n0.353092 0.790498 0.599182 O\n0.520957 0.520957 0.362209 O\n0.686365 0.686365 0.110352 O\n0.991115 0.991115 0.294935 O\n0.994382 0.994382 0.801866 O\n0.790498 0.353092 0.599182 O\n0.524170 0.974245 0.352180 O\n0.974245 0.524170 0.352180 O\n0.172958 0.172958 0.071426 O\n0.830328 0.830328 0.597374 O\n0.055737 0.497271 0.845065 O\n0.497271 0.055737 0.845065 O\n0.321806 0.321806 0.590972 O\n0.161092 0.650595 0.092623 O\n0.489532 0.489532 0.857970 O\n0.650595 0.161092 0.092623 O\n",
"nsites": 28,
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"elements": [
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"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 6.711745717247681,
"density_atomic": 0.09247876036276687,
"volume": 302.7722245644759,
"volume_molar": 6.511917694805727,
"formula_full": "Li7 W5 O16",
"formula_reduced": "Li7W5O16",
"formula_anonymous": "A5B7C16",
"energy": -218.29811275000003,
"energy_per_atom": -7.796361169642858,
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"updated_at": "2021-11-28T01:35:38.627000Z",
"spacegroup": 8
},
{
"id": "mp-1110729",
"created_at": "2022-09-04T14:42:15.027699Z",
"structure_string": "Rb3 Sb1 Br6\n1.0\n0.000000 6.071860 6.071860\n6.071860 0.000000 6.071860\n6.071860 6.071860 0.000000\nRb Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.768396 0.231604 0.231604 Br\n0.231604 0.231604 0.768396 Br\n0.231604 0.768396 0.768396 Br\n0.231604 0.768396 0.231604 Br\n0.768396 0.231604 0.768396 Br\n0.768396 0.768396 0.231604 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Br"
],
"chemical_system": "Br-Rb-Sb",
"density": 3.180769843137591,
"density_atomic": 0.022335966838082356,
"volume": 447.7084010955017,
"volume_molar": 26.961630108316495,
"formula_full": "Rb3 Sb1 Br6",
"formula_reduced": "Rb3SbBr6",
"formula_anonymous": "AB3C6",
"energy": -32.8677617,
"energy_per_atom": -3.2867761700000004,
"energy_above_hull": null,
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"energy_uncorrected": -29.6637617,
"band_gap": 2.842,
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"updated_at": "2021-11-28T01:35:44.414000Z",
"spacegroup": 225
},
{
"id": "mp-683180",
"created_at": "2022-09-04T14:42:15.029734Z",
"structure_string": "K8 Pb8 O16\n1.0\n7.122827 0.000000 0.000000\n-3.524321 6.758998 0.000000\n-0.214111 -4.043135 12.441819\nK Pb O\n8 8 16\ndirect\n0.749540 0.004364 0.734866 K\n0.255880 0.256119 0.008064 K\n0.246857 0.994702 0.765029 K\n0.753143 0.005298 0.234971 K\n0.741866 0.741936 0.491676 K\n0.258134 0.258064 0.508324 K\n0.250460 0.995636 0.265134 K\n0.744120 0.743881 0.991936 K\n0.772698 0.260010 0.465705 Pb\n0.227302 0.739990 0.534295 Pb\n0.769702 0.258992 0.966793 Pb\n0.230298 0.741008 0.033207 Pb\n0.262055 0.499938 0.253319 Pb\n0.737945 0.500062 0.746681 Pb\n0.258596 0.498737 0.754425 Pb\n0.741404 0.501263 0.245575 Pb\n0.512155 0.599892 0.342991 O\n0.487845 0.400108 0.657009 O\n0.972728 0.802260 0.138121 O\n0.027272 0.197740 0.861879 O\n0.023712 0.431250 0.143007 O\n0.976288 0.568750 0.856993 O\n0.030646 0.199131 0.361081 O\n0.969354 0.800869 0.638919 O\n0.569750 0.206728 0.354573 O\n0.430250 0.793272 0.645427 O\n0.433001 0.794788 0.144699 O\n0.490933 0.401216 0.155809 O\n0.978790 0.569773 0.356266 O\n0.021210 0.430227 0.643734 O\n0.509067 0.598784 0.844191 O\n0.566999 0.205212 0.855301 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Pb",
"O"
],
"chemical_system": "K-O-Pb",
"density": 6.172046252707413,
"density_atomic": 0.053423382886676654,
"volume": 598.988650117485,
"volume_molar": 11.27248113953089,
"formula_full": "K8 Pb8 O16",
"formula_reduced": "KPbO2",
"formula_anonymous": "ABC2",
"energy": -142.96120567,
"energy_per_atom": -4.4675376771875,
"energy_above_hull": null,
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"energy_uncorrected": -131.96920567,
"band_gap": 0.5985999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.278000Z",
"spacegroup": 2
},
{
"id": "mp-551176",
"created_at": "2022-09-04T14:42:15.030583Z",
"structure_string": "Rb4 C1 O4\n1.0\n2.987078 5.722074 0.000000\n-2.987078 5.722074 0.000000\n0.000000 2.705951 5.479631\nRb C O\n4 1 4\ndirect\n0.151292 0.551578 0.460970 Rb\n0.840744 0.437503 0.117776 Rb\n0.562497 0.159256 0.882224 Rb\n0.448422 0.848708 0.539030 Rb\n0.071356 0.928644 0.000000 C\n0.846736 0.986441 0.203666 O\n0.126806 0.709912 0.932175 O\n0.290088 0.873194 0.067825 O\n0.013559 0.153264 0.796334 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"C",
"O"
],
"chemical_system": "C-O-Rb",
"density": 3.7044080648025064,
"density_atomic": 0.04804643473964696,
"volume": 187.3187895994576,
"volume_molar": 12.534001310675086,
"formula_full": "Rb4 C1 O4",
"formula_reduced": "Rb4CO4",
"formula_anonymous": "AB4C4",
"energy": -47.01493597,
"energy_per_atom": -5.223881774444445,
"energy_above_hull": null,
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"energy_uncorrected": -44.26693597,
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"updated_at": "2021-11-28T01:35:37.592000Z",
"spacegroup": 5
},
{
"id": "mp-1226224",
"created_at": "2022-09-04T14:42:15.032907Z",
"structure_string": "Cr4 Cd1 Cu1 O8\n1.0\n0.000000 4.316063 4.316063\n4.316063 0.000000 4.316063\n4.316063 4.316063 0.000000\nCr Cd Cu O\n4 1 1 8\ndirect\n0.125632 0.624789 0.624789 Cr\n0.624789 0.125632 0.624789 Cr\n0.624789 0.624789 0.125632 Cr\n0.624789 0.624789 0.624789 Cr\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Cu\n0.430281 0.856573 0.856573 O\n0.856573 0.430281 0.856573 O\n0.856573 0.856573 0.430281 O\n0.856573 0.856573 0.856573 O\n0.835898 0.388034 0.388034 O\n0.388034 0.835898 0.388034 O\n0.388034 0.388034 0.835898 O\n0.388034 0.388034 0.388034 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cd",
"Cu",
"O"
],
"chemical_system": "Cd-Cr-Cu-O",
"density": 5.286545271928303,
"density_atomic": 0.08706321775339629,
"volume": 160.80269442434968,
"volume_molar": 6.916974717219293,
"formula_full": "Cr4 Cd1 Cu1 O8",
"formula_reduced": "Cr4CdCuO8",
"formula_anonymous": "ABC4D8",
"energy": -111.52123062,
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"updated_at": "2021-11-28T01:35:40.088000Z",
"spacegroup": 216
},
{
"id": "mp-1375904",
"created_at": "2022-09-04T14:42:15.034261Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n-2.738209 2.923029 7.457607\n2.738209 -2.923029 7.457607\n2.738209 2.923029 -7.457607\nCa Al Ag O\n4 2 2 10\ndirect\n0.353392 0.864482 0.447163 Ca\n0.082681 0.593770 0.447163 Ca\n0.646608 0.093770 0.511089 Ca\n0.917319 0.364482 0.511089 Ca\n0.673750 0.717487 0.891237 Al\n0.326250 0.217487 0.043738 Al\n0.500000 0.494575 0.994575 Ag\n0.000000 0.994575 0.994575 Ag\n0.595316 0.391289 0.486605 O\n0.404684 0.891289 0.795973 O\n0.253367 0.394896 0.960262 O\n0.746633 0.706895 0.141529 O\n0.934634 0.894896 0.141529 O\n0.065366 0.206895 0.960262 O\n0.270740 0.766861 0.977737 O\n0.729260 0.706997 0.496121 O\n0.710876 0.206997 0.977737 O\n0.289124 0.266861 0.496121 O\n",
"nsites": 18,
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"elements": [
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"Al",
"Ag",
"O"
],
"chemical_system": "Ag-Al-Ca-O",
"density": 4.103419694858535,
"density_atomic": 0.07538992354120695,
"volume": 238.7586981721965,
"volume_molar": 7.987991600374013,
"formula_full": "Ca4 Al2 Ag2 O10",
"formula_reduced": "Ca2AlAgO5",
"formula_anonymous": "ABC2D5",
"energy": -115.65572550000002,
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"total_magnetization": 1.6e-06,
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"updated_at": "2021-11-28T01:35:41.202000Z",
"spacegroup": 46
},
{
"id": "mp-698613",
"created_at": "2022-09-04T14:42:15.047185Z",
"structure_string": "La14 Mn16 O45\n1.0\n5.623724 -0.016445 -0.016341\n-0.016121 5.601047 0.029892\n-0.068878 0.155060 31.340967\nLa Mn O\n14 16 45\ndirect\n0.992268 0.977674 0.176321 La\n0.002784 0.987823 0.427645 La\n0.007720 0.970025 0.687362 La\n0.009339 0.975679 0.946485 La\n0.494412 0.486949 0.433319 La\n0.516465 0.484229 0.184985 La\n0.490683 0.469365 0.687528 La\n0.497278 0.475837 0.941726 La\n0.520380 0.528444 0.061839 La\n0.514179 0.535225 0.313746 La\n0.507643 0.531583 0.814899 La\n0.506170 0.533098 0.559817 La\n0.991311 0.030975 0.816078 La\n0.989937 0.032652 0.558764 La\n0.003325 0.486028 0.125871 Mn\n0.994992 0.503494 0.373445 Mn\n0.998476 0.501119 0.623774 Mn\n0.001204 0.500666 0.877554 Mn\n0.999825 0.490295 0.001475 Mn\n0.985210 0.507513 0.250209 Mn\n0.998603 0.505468 0.497227 Mn\n0.998490 0.501133 0.751302 Mn\n0.501024 0.011632 0.369073 Mn\n0.497183 0.999744 0.123013 Mn\n0.509734 0.997836 0.005248 Mn\n0.498759 0.001437 0.623578 Mn\n0.527897 0.995058 0.252977 Mn\n0.496926 0.000347 0.878321 Mn\n0.499571 0.000592 0.751335 Mn\n0.493962 0.004679 0.496302 Mn\n0.078679 0.485173 0.559087 O\n0.080241 0.484101 0.815629 O\n0.213016 0.221128 0.485592 O\n0.221800 0.218284 0.739866 O\n0.237966 0.240801 0.993164 O\n0.240126 0.235415 0.132532 O\n0.238740 0.258922 0.381586 O\n0.217714 0.219063 0.634885 O\n0.214132 0.215968 0.888969 O\n0.293319 0.668789 0.245203 O\n0.263810 0.718204 0.134202 O\n0.262927 0.731564 0.379948 O\n0.276305 0.723064 0.486973 O\n0.281408 0.718069 0.634829 O\n0.279354 0.717917 0.887892 O\n0.279373 0.718049 0.739990 O\n0.273027 0.712927 0.994437 O\n0.445892 0.956181 0.063895 O\n0.420459 0.011560 0.309197 O\n0.420568 0.987094 0.814933 O\n0.419313 0.988869 0.560350 O\n0.570210 0.013468 0.432982 O\n0.580232 0.016755 0.687298 O\n0.543203 0.021730 0.189876 O\n0.576969 0.009986 0.941233 O\n0.725174 0.284970 0.010474 O\n0.727520 0.278655 0.118420 O\n0.694818 0.309922 0.257357 O\n0.720105 0.283511 0.762210 O\n0.718670 0.282725 0.866528 O\n0.731461 0.285371 0.365458 O\n0.716466 0.285702 0.508137 O\n0.717040 0.284716 0.612954 O\n0.761383 0.746319 0.126896 O\n0.777260 0.778594 0.866163 O\n0.771747 0.742950 0.010858 O\n0.788767 0.775803 0.258563 O\n0.755629 0.750860 0.364387 O\n0.781867 0.784566 0.612859 O\n0.778501 0.783945 0.762303 O\n0.772438 0.782184 0.508754 O\n0.964196 0.441098 0.189751 O\n0.921518 0.515726 0.687706 O\n0.926810 0.513521 0.937149 O\n0.923197 0.522379 0.437633 O\n",
"nsites": 75,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 5.9609186012217075,
"density_atomic": 0.07597549167169595,
"volume": 987.1604427923779,
"volume_molar": 7.926425518932837,
"formula_full": "La14 Mn16 O45",
"formula_reduced": "La14Mn16O45",
"formula_anonymous": "A14B16C45",
"energy": -652.3983670599999,
"energy_per_atom": -8.698644894133333,
"energy_above_hull": null,
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"energy_uncorrected": -594.79536706,
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"updated_at": "2021-11-28T01:35:43.214000Z",
"spacegroup": 1
},
{
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