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{
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"results": [
{
"id": "mp-626620",
"created_at": "2022-09-04T14:42:14.101595Z",
"structure_string": "Rb2 H2 O2\n1.0\n2.120379 -5.771381 0.000000\n2.120379 5.771381 0.000000\n0.000000 0.000000 4.193434\nRb H O\n2 2 2\ndirect\n0.641777 0.358223 0.263204 Rb\n0.358223 0.641777 0.763204 Rb\n0.957011 0.042989 0.387426 H\n0.042989 0.957011 0.887426 H\n0.889550 0.110450 0.244762 O\n0.110450 0.889550 0.744762 O\n",
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"elements": [
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],
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"volume": 102.63442356860772,
"volume_molar": 10.301315759193619,
"formula_full": "Rb2 H2 O2",
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"formula_anonymous": "ABC",
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},
{
"id": "mp-1228567",
"created_at": "2022-09-04T14:42:10.147999Z",
"structure_string": "Ba4 Na2 Mn6 F22\n1.0\n12.125411 -3.558444 0.000000\n12.125411 3.558444 0.000000\n11.081115 0.000000 6.074292\nBa Na Mn F\n4 2 6 22\ndirect\n0.688650 0.688650 0.688650 Ba\n0.188650 0.188650 0.188650 Ba\n0.310146 0.310146 0.310146 Ba\n0.810146 0.810146 0.810146 Ba\n0.499814 0.499814 0.499814 Na\n0.999814 0.999814 0.999814 Na\n0.197761 0.744405 0.306706 Mn\n0.744405 0.306706 0.197761 Mn\n0.306706 0.197761 0.744405 Mn\n0.244405 0.697761 0.806706 Mn\n0.697761 0.806706 0.244405 Mn\n0.806706 0.244405 0.697761 Mn\n0.574142 0.574142 0.574142 F\n0.074142 0.074142 0.074142 F\n0.430480 0.430480 0.430480 F\n0.930480 0.930480 0.930480 F\n0.337610 0.671820 0.907936 F\n0.671820 0.907936 0.337610 F\n0.907936 0.337610 0.671820 F\n0.171820 0.837610 0.407936 F\n0.837610 0.407936 0.171820 F\n0.407936 0.171820 0.837610 F\n0.675026 0.313810 0.089695 F\n0.313810 0.089695 0.675026 F\n0.089695 0.675026 0.313810 F\n0.813810 0.175026 0.589695 F\n0.175026 0.589695 0.813810 F\n0.589695 0.813810 0.175026 F\n0.509416 0.220903 0.017780 F\n0.220903 0.017780 0.509416 F\n0.017780 0.509416 0.220903 F\n0.720903 0.009416 0.517780 F\n0.009416 0.517780 0.720903 F\n0.517780 0.720903 0.009416 F\n",
"nsites": 34,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "Ba-F-Mn-Na",
"density": 4.254066337892176,
"density_atomic": 0.06486294335600795,
"volume": 524.1821946529157,
"volume_molar": 9.284408706134052,
"formula_full": "Ba4 Na2 Mn6 F22",
"formula_reduced": "Ba2NaMn3F11",
"formula_anonymous": "AB2C3D11",
"energy": -222.36509572,
"energy_per_atom": -6.540149874117647,
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"energy_uncorrected": -202.19309572,
"band_gap": 3.6924,
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"updated_at": "2021-11-28T01:35:42.496000Z",
"spacegroup": 161
},
{
"id": "mp-21877",
"created_at": "2022-09-04T14:42:17.468758Z",
"structure_string": "Mn4 Ge2 O8\n1.0\n3.012154 0.000000 0.000000\n0.000000 5.346736 0.000000\n0.000000 0.000000 9.413830\nMn Ge O\n4 2 8\ndirect\n0.500001 0.436462 0.823294 Mn\n0.500001 0.563538 0.176706 Mn\n0.500001 0.936461 0.676706 Mn\n0.500001 0.063537 0.323294 Mn\n0.000000 0.499999 0.500001 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.130073 0.812757 O\n0.000000 0.869926 0.187243 O\n0.000000 0.630074 0.687243 O\n0.000000 0.369927 0.312757 O\n0.500001 0.269422 0.543073 O\n0.500001 0.730578 0.456927 O\n0.500001 0.230577 0.043074 O\n0.500001 0.769421 0.956927 O\n",
"nsites": 14,
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"elements": [
"Mn",
"Ge",
"O"
],
"chemical_system": "Ge-Mn-O",
"density": 5.3999267856919015,
"density_atomic": 0.0923412547427213,
"volume": 151.61154176436546,
"volume_molar": 6.521614609611625,
"formula_full": "Mn4 Ge2 O8",
"formula_reduced": "Mn2GeO4",
"formula_anonymous": "AB2C4",
"energy": -114.13959931,
"energy_per_atom": -8.152828522142856,
"energy_above_hull": null,
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"energy_uncorrected": -101.97159931,
"band_gap": 0.8833000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:43.911000Z",
"spacegroup": 55
},
{
"id": "mp-1228711",
"created_at": "2022-09-04T14:42:06.764744Z",
"structure_string": "Ba10 I1 Br4 N5\n1.0\n7.284363 0.000000 0.000000\n1.212962 8.352332 0.000000\n3.641618 2.646998 10.175383\nBa I Br N\n10 1 4 5\ndirect\n0.248994 0.318543 0.733510 Ba\n0.640786 0.317936 0.936119 Ba\n0.445695 0.313941 0.337228 Ba\n0.846071 0.314430 0.537588 Ba\n0.046151 0.319342 0.138701 Ba\n0.554305 0.686059 0.662772 Ba\n0.953849 0.680658 0.861299 Ba\n0.751006 0.681457 0.266490 Ba\n0.153929 0.685570 0.462412 Ba\n0.359214 0.682064 0.063881 Ba\n0.000000 0.000000 0.000000 I\n0.399921 0.999993 0.200241 Br\n0.799803 0.999959 0.400386 Br\n0.200197 0.000041 0.599614 Br\n0.600079 0.000007 0.799759 Br\n0.899531 0.500098 0.699160 N\n0.300328 0.500599 0.899477 N\n0.100469 0.499902 0.300840 N\n0.500000 0.500000 0.500000 N\n0.699672 0.499401 0.100523 N\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"I",
"Br",
"N"
],
"chemical_system": "Ba-Br-I-N",
"density": 5.068977423447402,
"density_atomic": 0.03230575550781224,
"volume": 619.084732290615,
"volume_molar": 18.641077001105003,
"formula_full": "Ba10 I1 Br4 N5",
"formula_reduced": "Ba10IBr4N5",
"formula_anonymous": "AB4C5D10",
"energy": -96.24971919,
"energy_per_atom": -4.8124859595,
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"energy_uncorrected": -91.92971919,
"band_gap": 1.1413000000000002,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.605000Z",
"spacegroup": 2
},
{
"id": "mp-767365",
"created_at": "2022-09-04T14:42:16.293827Z",
"structure_string": "Sn4 P16 O44\n1.0\n-9.903251 0.000000 0.000000\n-0.348971 -9.952599 0.000000\n3.850399 4.007101 10.011901\nSn P O\n4 16 44\ndirect\n0.757794 0.778672 0.020100 Sn\n0.270535 0.731502 0.498880 Sn\n0.729465 0.268498 0.501120 Sn\n0.242206 0.221328 0.979900 Sn\n0.921965 0.573836 0.225322 P\n0.761927 0.907727 0.562986 P\n0.916934 0.249728 0.072380 P\n0.401890 0.770902 0.093236 P\n0.741503 0.587034 0.390115 P\n0.612517 0.921216 0.761885 P\n0.929349 0.124539 0.286611 P\n0.433061 0.574098 0.251640 P\n0.566939 0.425902 0.748360 P\n0.070651 0.875461 0.713389 P\n0.387483 0.078784 0.238115 P\n0.258497 0.412966 0.609885 P\n0.598110 0.229098 0.906764 P\n0.083066 0.750272 0.927620 P\n0.238073 0.092273 0.437014 P\n0.078035 0.426164 0.774678 P\n0.026116 0.813604 0.036876 O\n0.811534 0.004001 0.211732 O\n0.921485 0.948260 0.664661 O\n0.793273 0.606241 0.129535 O\n0.969900 0.415828 0.151844 O\n0.521813 0.772471 0.044710 O\n0.762267 0.760903 0.444357 O\n0.404479 0.906519 0.220410 O\n0.867046 0.537649 0.333117 O\n0.669979 0.866692 0.635253 O\n0.966524 0.180466 0.181290 O\n0.744849 0.240637 0.027235 O\n0.731212 0.923576 0.885116 O\n0.600776 0.543386 0.259775 O\n0.383258 0.637452 0.130120 O\n0.289931 0.978247 0.490102 O\n0.740550 0.528516 0.490950 O\n0.921352 0.252085 0.402161 O\n0.440353 0.693087 0.379517 O\n0.469782 0.839877 0.715041 O\n0.942757 0.326612 0.703169 O\n0.655806 0.565737 0.801166 O\n0.344194 0.434263 0.198834 O\n0.057243 0.673388 0.296831 O\n0.530218 0.160123 0.284959 O\n0.559647 0.306913 0.620483 O\n0.078648 0.747915 0.597839 O\n0.259450 0.471484 0.509050 O\n0.710069 0.021753 0.509898 O\n0.616742 0.362548 0.869880 O\n0.399224 0.456614 0.740225 O\n0.268788 0.076424 0.114884 O\n0.255151 0.759363 0.972765 O\n0.033476 0.819534 0.818710 O\n0.330021 0.133308 0.364747 O\n0.132954 0.462351 0.666883 O\n0.595521 0.093481 0.779590 O\n0.237733 0.239097 0.555643 O\n0.478187 0.227529 0.955290 O\n0.030100 0.584172 0.848156 O\n0.206727 0.393759 0.870465 O\n0.078515 0.051740 0.335339 O\n0.188466 0.995999 0.788268 O\n0.973884 0.186396 0.963124 O\n",
"nsites": 64,
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"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 2.817577453048532,
"density_atomic": 0.06485584688197134,
"volume": 986.8038592799682,
"volume_molar": 9.28542459858625,
"formula_full": "Sn4 P16 O44",
"formula_reduced": "SnP4O11",
"formula_anonymous": "AB4C11",
"energy": -476.5063859,
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"updated_at": "2021-11-28T01:35:37.903000Z",
"spacegroup": 2
},
{
"id": "mp-1197194",
"created_at": "2022-09-04T14:42:05.569983Z",
"structure_string": "Ho24 Ga16\n1.0\n-5.785080 5.785080 7.427049\n5.785080 -5.785080 7.427049\n5.785080 5.785080 -7.427049\nHo Ga\n24 16\ndirect\n0.147225 0.647225 0.500000 Ho\n0.647225 0.147225 0.500000 Ho\n0.852775 0.352775 0.500000 Ho\n0.352775 0.852775 0.500000 Ho\n0.668599 0.168599 0.837198 Ho\n0.331401 0.831401 0.162802 Ho\n0.168599 0.331401 0.500000 Ho\n0.831401 0.668599 0.500000 Ho\n0.067211 0.931257 0.270732 Ho\n0.660525 0.796479 0.729268 Ho\n0.567211 0.296479 0.135954 Ho\n0.160525 0.431257 0.864046 Ho\n0.796479 0.067211 0.135954 Ho\n0.931257 0.660525 0.864046 Ho\n0.431257 0.567211 0.270732 Ho\n0.296479 0.160525 0.729268 Ho\n0.932789 0.068743 0.729268 Ho\n0.339475 0.203521 0.270732 Ho\n0.432789 0.703521 0.864046 Ho\n0.839475 0.568743 0.135954 Ho\n0.203521 0.932789 0.864046 Ho\n0.068743 0.339475 0.135954 Ho\n0.568743 0.432789 0.729268 Ho\n0.703521 0.839475 0.270732 Ho\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.116633 0.616633 0.733265 Ga\n0.883367 0.383367 0.266735 Ga\n0.616633 0.883367 0.500000 Ga\n0.383367 0.116633 0.500000 Ga\n0.878541 0.378541 0.855511 Ga\n0.523029 0.023029 0.144489 Ga\n0.378541 0.523029 0.500000 Ga\n0.023029 0.878541 0.500000 Ga\n0.121459 0.621459 0.144489 Ga\n0.476971 0.976971 0.855511 Ga\n0.621459 0.476971 0.500000 Ga\n0.976971 0.121459 0.500000 Ga\n",
"nsites": 40,
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"elements": [
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],
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"density": 8.474139571529289,
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"volume": 994.2486697764501,
"volume_molar": 14.96876359959135,
"formula_full": "Ho24 Ga16",
"formula_reduced": "Ho3Ga2",
"formula_anonymous": "A2B3",
"energy": -180.07315642000003,
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"updated_at": "2021-11-28T01:35:37.124000Z",
"spacegroup": 140
},
{
"id": "mp-23781",
"created_at": "2022-09-04T14:42:17.960206Z",
"structure_string": "Rb6 H2 S4 O16\n1.0\n3.005598 7.761890 0.000000\n-3.005598 7.761890 0.000000\n0.000000 2.234388 10.085704\nRb H S O\n6 2 4 16\ndirect\n0.033620 0.586717 0.152311 Rb\n0.413283 0.966380 0.347689 Rb\n0.966380 0.413283 0.847689 Rb\n0.586717 0.033620 0.652311 Rb\n0.244102 0.755898 0.750000 Rb\n0.755898 0.244102 0.250000 Rb\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.831657 0.398651 0.535157 S\n0.601349 0.168343 0.964843 S\n0.168343 0.601349 0.464843 S\n0.398651 0.831657 0.035157 S\n0.052299 0.197105 0.603389 O\n0.802895 0.947701 0.896611 O\n0.947701 0.802895 0.396611 O\n0.197105 0.052299 0.103389 O\n0.882395 0.420744 0.390288 O\n0.579256 0.117605 0.109712 O\n0.117605 0.579256 0.609712 O\n0.420744 0.882395 0.890288 O\n0.341585 0.686658 0.053925 O\n0.313342 0.658415 0.446075 O\n0.658415 0.313342 0.946075 O\n0.686658 0.341585 0.553925 O\n0.627473 0.677853 0.094779 O\n0.322147 0.372527 0.405221 O\n0.372527 0.322147 0.905221 O\n0.677853 0.627473 0.594779 O\n",
"nsites": 28,
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"elements": [
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"H",
"S",
"O"
],
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"density": 3.1725574931515332,
"density_atomic": 0.05950088711225844,
"volume": 470.5812191870902,
"volume_molar": 10.12109407484668,
"formula_full": "Rb6 H2 S4 O16",
"formula_reduced": "Rb3H(SO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -167.51626281,
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"spacegroup": 15
},
{
"id": "mp-1663944",
"created_at": "2022-09-04T14:42:11.444565Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n6.355878 0.000004 -0.000044\n0.000033 5.619733 -0.000016\n-0.000039 -0.000013 8.502116\nLi Mn P O\n4 4 4 16\ndirect\n0.243596 0.250002 0.914316 Li\n0.256397 0.750060 0.414321 Li\n0.743576 0.249969 0.585677 Li\n0.756377 0.750031 0.085694 Li\n0.998895 0.749924 0.748482 Mn\n0.501113 0.249985 0.248471 Mn\n0.498887 0.749961 0.751542 Mn\n0.001111 0.250013 0.251481 Mn\n0.245937 0.249991 0.602445 P\n0.254048 0.750008 0.102449 P\n0.745948 0.249991 0.897549 P\n0.754063 0.750005 0.397559 P\n0.043663 0.250015 0.503194 O\n0.055099 0.749979 0.999403 O\n0.251679 0.972544 0.216345 O\n0.251714 0.527505 0.216366 O\n0.248303 0.027482 0.716363 O\n0.248331 0.472515 0.716354 O\n0.444872 0.249972 0.499385 O\n0.456326 0.750022 0.003197 O\n0.543676 0.249998 0.996803 O\n0.555121 0.750006 0.500611 O\n0.751696 0.527500 0.283637 O\n0.751701 0.972526 0.283650 O\n0.748324 0.027467 0.783650 O\n0.748307 0.472515 0.783647 O\n0.944894 0.250011 0.000600 O\n0.956345 0.750002 0.496810 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
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"density": 3.430650514593336,
"density_atomic": 0.09220187878167875,
"volume": 303.68144738460387,
"volume_molar": 6.531472936966494,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -218.20120264,
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"updated_at": "2021-11-28T01:35:42.263000Z",
"spacegroup": 62
},
{
"id": "mp-1213671",
"created_at": "2022-09-04T14:42:06.977542Z",
"structure_string": "Cu1 Sn3 F6\n1.0\n-11.035860 0.000000 0.000000\n5.361303 10.189257 0.000000\n-0.410449 -3.116185 -21.044162\nCu Sn F\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.398648 0.005321 0.082311 F\n0.601352 0.994679 0.917689 F\n0.922024 0.926812 0.407227 F\n0.077976 0.073188 0.592773 F\n0.708716 0.618645 0.995571 F\n0.291284 0.381355 0.004429 F\n",
"nsites": 10,
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"elements": [
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