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{
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"results": [
{
"id": "mp-1519183",
"created_at": "2022-09-04T14:42:22.953125Z",
"structure_string": "K1 Sr1 Ce1 Nb1 O6\n1.0\n0.000000 -4.253130 -4.253130\n4.253130 0.000000 -4.253130\n4.253130 -4.253130 0.000000\nK Sr Ce Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737191 0.262809 0.262809 O\n0.262809 0.737191 0.737191 O\n0.737191 0.262809 0.737191 O\n0.262809 0.737191 0.262809 O\n0.737191 0.737191 0.262809 O\n0.262809 0.262809 0.737191 O\n",
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"elements": [
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"Sr",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ce-K-Nb-O-Sr",
"density": 4.91821482837041,
"density_atomic": 0.06498962514658949,
"volume": 153.87071363227855,
"volume_molar": 9.266310963352325,
"formula_full": "K1 Sr1 Ce1 Nb1 O6",
"formula_reduced": "KSrCeNbO6",
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"energy": -80.54488075,
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"spacegroup": 216
},
{
"id": "mp-773184",
"created_at": "2022-09-04T14:42:22.943462Z",
"structure_string": "Li4 Mn2 Sn2 O8\n1.0\n3.016693 -3.197976 -4.404655\n0.253334 6.274679 -0.006624\n3.008424 -3.205760 4.404657\nLi Mn Sn O\n4 2 2 8\ndirect\n0.499999 0.999999 0.999998 Li\n0.500000 0.500000 0.499999 Li\n0.999999 0.499999 0.499998 Li\n0.499999 0.999999 0.499998 Li\n0.000005 0.000006 0.500010 Mn\n0.999993 0.499998 0.000016 Mn\n0.500002 0.499997 0.999996 Sn\n0.000004 0.000002 0.000000 Sn\n0.230775 0.992726 0.232200 O\n0.739477 0.507273 0.238047 O\n0.260524 0.492728 0.761952 O\n0.769223 0.007273 0.767794 O\n0.742343 0.979458 0.230827 O\n0.751370 0.520541 0.762884 O\n0.248631 0.479460 0.237113 O\n0.257654 0.020540 0.769167 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.810047337933597,
"density_atomic": 0.09213073065208305,
"volume": 173.66626625833933,
"volume_molar": 6.536516879195988,
"formula_full": "Li4 Mn2 Sn2 O8",
"formula_reduced": "Li2MnSnO4",
"formula_anonymous": "ABC2D4",
"energy": -107.53361884,
"energy_per_atom": -6.7208511775,
"energy_above_hull": null,
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"energy_uncorrected": -98.70161884,
"band_gap": 1.1925,
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"updated_at": "2021-11-28T01:35:47.243000Z",
"spacegroup": 74
},
{
"id": "mp-1030655",
"created_at": "2022-09-04T14:42:22.897139Z",
"structure_string": "Na1 Mg6 Ga1 O8\n1.0\n8.481802 0.000000 0.000000\n0.000000 4.326170 0.000000\n0.000000 0.000000 4.326170\nNa Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240711 0.000000 0.500000 Mg\n0.759289 -0.000000 0.500000 Mg\n0.240711 0.500000 -0.000000 Mg\n0.759289 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ga\n0.277164 -0.000000 -0.000000 O\n0.722836 0.000000 0.000000 O\n0.253278 0.500000 0.500000 O\n0.746722 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.834182442495502,
"density_atomic": 0.10079168134887279,
"volume": 158.7432592241298,
"volume_molar": 5.974839073430487,
"formula_full": "Na1 Mg6 Ga1 O8",
"formula_reduced": "NaMg6GaO8",
"formula_anonymous": "ABC6D8",
"energy": -97.58892621,
"energy_per_atom": -6.099307888125,
"energy_above_hull": null,
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"energy_uncorrected": -92.09292621,
"band_gap": 2.8837,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.991000Z",
"spacegroup": 123
},
{
"id": "mp-550454",
"created_at": "2022-09-04T14:42:22.871565Z",
"structure_string": "Ba2 Mn2 As2 O1\n1.0\n4.100898 0.000722 1.267268\n1.501751 5.887816 2.411043\n-4.063444 0.058702 5.874852\nBa Mn As O\n2 2 2 1\ndirect\n0.753191 0.196339 0.702838 Ba\n0.246817 0.803655 0.297170 Ba\n0.614273 0.697264 0.925807 Mn\n0.385724 0.302744 0.074190 Mn\n0.964915 0.350016 0.279677 As\n0.035082 0.649979 0.720318 As\n0.499999 0.000005 0.999999 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"As",
"O"
],
"chemical_system": "As-Ba-Mn-O",
"density": 5.323140032634685,
"density_atomic": 0.04077180682958055,
"volume": 171.68726490976593,
"volume_molar": 14.770355371228844,
"formula_full": "Ba2 Mn2 As2 O1",
"formula_reduced": "Ba2Mn2As2O",
"formula_anonymous": "AB2C2D2",
"energy": -45.32546663,
"energy_per_atom": -6.4750666614285715,
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"energy_uncorrected": -41.30246663,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:48.003000Z",
"spacegroup": 12
},
{
"id": "mp-1101536",
"created_at": "2022-09-04T14:42:22.870064Z",
"structure_string": "Li9 Bi3 P6 O24\n1.0\n-7.675379 0.000000 0.000000\n-0.000915 -8.532829 0.000000\n0.003408 4.263962 7.393708\nLi Bi P O\n9 3 6 24\ndirect\n0.362870 0.020186 0.677726 Li\n0.629456 0.984599 0.327760 Li\n0.500482 0.666234 0.335177 Li\n0.634976 0.674530 0.655402 Li\n0.486452 0.006560 0.009769 Li\n0.499245 0.332722 0.667989 Li\n0.368427 0.324775 0.341777 Li\n0.368333 0.655066 0.983875 Li\n0.635446 0.340905 0.019424 Li\n0.950086 0.667625 0.333738 Bi\n0.052276 0.333190 0.665582 Bi\n0.993144 0.968951 0.983496 Bi\n0.744067 0.665492 0.971606 P\n0.253942 0.337980 0.029719 P\n0.257486 0.692079 0.663865 P\n0.745510 0.029528 0.690122 P\n0.253652 0.970633 0.305243 P\n0.748297 0.306867 0.337217 P\n0.594098 0.580952 0.834171 O\n0.077024 0.867618 0.240449 O\n0.724631 0.873881 0.086910 O\n0.261182 0.128979 0.917153 O\n0.919869 0.134743 0.744814 O\n0.589469 0.161690 0.749898 O\n0.255824 0.099360 0.517443 O\n0.266454 0.416421 0.897298 O\n0.275147 0.083676 0.211525 O\n0.593183 0.254149 0.418175 O\n0.732827 0.898715 0.480241 O\n0.736175 0.210474 0.128676 O\n0.922787 0.250527 0.386839 O\n0.263891 0.481376 0.579248 O\n0.921867 0.635937 0.870755 O\n0.080194 0.393775 0.136392 O\n0.739892 0.518395 0.416370 O\n0.410319 0.414197 0.162738 O\n0.271399 0.784613 0.872913 O\n0.080140 0.755901 0.625999 O\n0.409779 0.749585 0.585329 O\n0.740558 0.913574 0.784878 O\n0.743690 0.579791 0.096879 O\n0.405456 0.833950 0.255421 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.318191316965504,
"density_atomic": 0.08673494821290555,
"volume": 484.2338741807273,
"volume_molar": 6.943153693039213,
"formula_full": "Li9 Bi3 P6 O24",
"formula_reduced": "Li3Bi(PO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -288.08379811,
"energy_per_atom": -6.859138050238094,
"energy_above_hull": null,
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"energy_uncorrected": -271.59579811,
"band_gap": 3.8058,
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"updated_at": "2021-11-28T01:35:44.304000Z",
"spacegroup": 1
},
{
"id": "mp-1245076",
"created_at": "2022-09-04T14:42:50.775150Z",
"structure_string": "Sn40 O40\n1.0\n11.714785 0.227615 -0.871606\n0.204058 12.732851 0.116133\n-0.855339 0.139249 12.149657\nSn O\n40 40\ndirect\n0.806490 0.106284 0.757944 Sn\n0.733150 0.522854 0.155104 Sn\n0.594095 0.549100 0.528175 Sn\n0.683543 0.840382 0.244193 Sn\n0.962014 0.986448 0.538393 Sn\n0.305771 0.192096 0.472189 Sn\n0.903042 0.522820 0.624414 Sn\n0.274048 0.849156 0.120674 Sn\n0.169005 0.931878 0.363802 Sn\n0.669481 0.307432 0.916016 Sn\n0.648465 0.051457 0.001693 Sn\n0.436856 0.822462 0.416514 Sn\n0.918187 0.961186 0.196397 Sn\n0.051447 0.243538 0.657282 Sn\n0.746303 0.218408 0.248891 Sn\n0.407467 0.156920 0.182483 Sn\n0.528006 0.066473 0.701154 Sn\n0.970953 0.169021 0.016834 Sn\n0.338473 0.066968 0.929807 Sn\n0.085959 0.945386 0.844541 Sn\n0.402329 0.452323 0.007435 Sn\n0.022752 0.443266 0.190025 Sn\n0.301158 0.465906 0.263155 Sn\n0.496599 0.688344 0.099206 Sn\n0.587543 0.657280 0.802184 Sn\n0.014672 0.731895 0.685647 Sn\n0.714473 0.332690 0.641621 Sn\n0.378339 0.301382 0.766195 Sn\n0.249825 0.655122 0.571385 Sn\n0.153582 0.570160 0.962596 Sn\n0.537388 0.082803 0.431294 Sn\n0.988426 0.726628 0.087497 Sn\n0.173580 0.411091 0.522656 Sn\n0.896411 0.444249 0.918295 Sn\n0.018181 0.202881 0.371663 Sn\n0.288828 0.949123 0.663141 Sn\n0.194875 0.283916 0.999600 Sn\n0.914156 0.704722 0.416180 Sn\n0.711029 0.855165 0.619354 Sn\n0.329421 0.741816 0.844014 Sn\n0.005579 0.399775 0.580415 O\n0.965636 0.155931 0.525978 O\n0.518829 0.720576 0.933541 O\n0.484673 0.075555 0.054972 O\n0.826370 0.450045 0.747988 O\n0.835960 0.775665 0.543636 O\n0.528401 0.522602 0.110212 O\n0.332155 0.607027 0.977667 O\n0.071376 0.735201 0.527588 O\n0.260351 0.123584 0.067759 O\n0.281612 0.221870 0.876348 O\n0.151322 0.753822 0.166979 O\n0.737557 0.955753 0.135554 O\n0.494503 0.174216 0.816161 O\n0.633327 0.123230 0.310910 O\n0.190640 0.664972 0.725551 O\n0.297064 0.891448 0.501140 O\n0.864535 0.835539 0.301222 O\n0.153057 0.440195 0.339199 O\n0.738719 0.456737 0.986232 O\n0.235243 0.429341 0.917853 O\n0.677927 0.688953 0.152665 O\n0.597629 0.154186 0.580936 O\n0.583588 0.919712 0.482985 O\n0.422746 0.680760 0.720931 O\n0.942837 0.593177 0.169305 O\n0.488236 0.380396 0.900561 O\n0.832763 0.982459 0.649038 O\n0.322353 0.907390 0.283642 O\n0.967246 0.068328 0.869490 O\n0.559899 0.418869 0.611028 O\n0.348069 0.337488 0.113370 O\n0.171207 0.097835 0.394735 O\n0.341513 0.100834 0.621079 O\n0.755379 0.477081 0.525185 O\n0.172819 0.501234 0.128036 O\n0.893904 0.100928 0.284943 O\n0.698188 0.201420 0.066532 O\n0.876510 0.281970 0.918239 O\n0.105526 0.987250 0.678436 O\n",
"nsites": 80,
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"elements": [
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"O"
],
"chemical_system": "O-Sn",
"density": 4.965429455234726,
"density_atomic": 0.04439558801925822,
"volume": 1801.9808627221485,
"volume_molar": 13.56472800267377,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -473.49868316,
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"updated_at": "2021-11-28T01:35:55.778000Z",
"spacegroup": 1
},
{
"id": "mp-1259020",
"created_at": "2022-09-04T14:42:50.738884Z",
"structure_string": "Na17 Zr12 Si11 P7 O72\n1.0\n7.950864 0.052190 4.968103\n2.750639 7.558365 5.012235\n0.006242 0.167927 28.520169\nNa Zr Si P O\n17 12 11 7 72\ndirect\n0.282292 0.449676 0.228889 Na\n0.748509 0.123409 0.132030 Na\n0.248869 0.890980 0.201051 Na\n0.680211 0.249743 0.303287 Na\n0.813889 0.589920 0.084744 Na\n0.746626 0.109226 0.459487 Na\n0.313603 0.450393 0.556664 Na\n0.250962 0.891698 0.534400 Na\n0.670559 0.244438 0.640597 Na\n0.825087 0.581333 0.417155 Na\n0.190431 0.832322 0.347108 Na\n0.750118 0.119435 0.795250 Na\n0.299434 0.448315 0.892854 Na\n0.249930 0.901250 0.875213 Na\n0.830442 0.160375 0.986938 Na\n0.780789 0.571480 0.757236 Na\n0.169318 0.837671 0.681820 Na\n0.148861 0.145088 0.045010 Zr\n0.353004 0.364726 0.115599 Zr\n0.143959 0.150693 0.379589 Zr\n0.349178 0.363329 0.450483 Zr\n0.641212 0.657872 0.216905 Zr\n0.147846 0.147957 0.711817 Zr\n0.853318 0.848693 0.281335 Zr\n0.354423 0.365660 0.781446 Zr\n0.645273 0.653920 0.549635 Zr\n0.855634 0.847153 0.615356 Zr\n0.645455 0.647604 0.885844 Zr\n0.850465 0.852081 0.947493 Zr\n0.036278 0.753438 0.156600 Si\n0.456712 0.032399 0.248413 Si\n0.746060 0.460499 0.014437 Si\n0.246588 0.547158 0.318886 Si\n0.039003 0.753862 0.490193 Si\n0.458057 0.026429 0.582617 Si\n0.745977 0.460310 0.347521 Si\n0.251971 0.544363 0.650470 Si\n0.039460 0.750768 0.824140 Si\n0.458837 0.030774 0.914528 Si\n0.753155 0.455171 0.678894 Si\n0.543842 0.976274 0.080661 P\n0.961421 0.257308 0.174282 P\n0.539205 0.972980 0.414324 P\n0.960177 0.251794 0.510001 P\n0.242257 0.546362 0.986119 P\n0.537322 0.966292 0.750128 P\n0.959768 0.253100 0.842577 P\n0.148975 0.244015 0.161869 O\n0.287007 0.497276 0.038799 O\n0.068185 0.932173 0.100640 O\n0.550187 0.127225 0.085940 O\n0.190741 0.568801 0.145979 O\n0.045525 0.753891 0.212987 O\n0.300733 0.065162 0.309551 O\n0.424136 0.214234 0.191431 O\n0.575920 0.431009 0.075501 O\n0.203485 0.381339 0.331685 O\n0.074898 0.735956 0.310596 O\n0.360094 0.027200 0.078980 O\n0.654886 0.984300 0.246510 O\n0.148715 0.237209 0.497224 O\n0.917044 0.274045 0.024035 O\n0.785150 0.628583 0.001791 O\n0.422368 0.562781 0.257443 O\n0.280385 0.513648 0.375292 O\n0.571279 0.800863 0.134882 O\n0.073765 0.920675 0.428381 O\n0.701000 0.940218 0.023951 O\n0.538654 0.130241 0.418428 O\n0.192328 0.564391 0.483092 O\n0.048372 0.772683 0.542627 O\n0.959054 0.255468 0.120657 O\n0.813098 0.432624 0.184958 O\n0.445675 0.870144 0.245122 O\n0.298373 0.054675 0.644024 O\n0.918898 0.097132 0.231354 O\n0.430002 0.208206 0.525303 O\n0.710571 0.497379 0.290730 O\n0.574457 0.428531 0.408110 O\n0.211750 0.376296 0.663271 O\n0.082293 0.733795 0.642045 O\n0.838474 0.762982 0.170791 O\n0.352430 0.011424 0.417843 O\n0.651829 0.977853 0.583862 O\n0.144379 0.251855 0.827789 O\n0.916715 0.276272 0.358361 O\n0.782913 0.628362 0.336659 O\n0.427203 0.559486 0.588380 O\n0.292206 0.511016 0.705464 O\n0.585311 0.796541 0.465810 O\n0.064799 0.923414 0.764010 O\n0.685863 0.951418 0.354594 O\n0.537472 0.125377 0.752978 O\n0.199262 0.567286 0.813885 O\n0.046290 0.764445 0.878236 O\n0.960435 0.236426 0.458410 O\n0.817378 0.434375 0.515474 O\n0.450201 0.866465 0.576926 O\n0.303004 0.074922 0.973686 O\n0.909465 0.101258 0.569458 O\n0.431481 0.210530 0.856627 O\n0.713624 0.489381 0.623515 O\n0.582448 0.427409 0.740430 O\n0.202306 0.392921 0.994808 O\n0.074899 0.719244 0.981511 O\n0.840397 0.760755 0.506183 O\n0.353249 0.009162 0.750577 O\n0.656135 0.984091 0.913753 O\n0.921764 0.270631 0.690536 O\n0.794400 0.621485 0.667069 O\n0.400665 0.575704 0.926301 O\n0.573329 0.792483 0.803639 O\n0.690271 0.935351 0.692240 O\n0.956953 0.237678 0.791600 O\n0.806625 0.428162 0.851657 O\n0.458816 0.867248 0.909180 O\n0.928609 0.091864 0.901397 O\n0.711174 0.484673 0.959480 O\n0.844738 0.745365 0.841568 O\n",
"nsites": 119,
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"elements": [
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"P",
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],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.080360793183543,
"density_atomic": 0.06978611058711534,
"volume": 1705.2103778079168,
"volume_molar": 8.629425983673995,
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