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{
"count": 146323,
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"results": [
{
"id": "mp-1235004",
"created_at": "2022-09-04T14:43:22.193432Z",
"structure_string": "Sm2 Mg1 Mo2 I8 O30\n1.0\n-6.518282 0.041606 2.915552\n-0.039866 0.013100 -7.168322\n0.106383 -14.547960 0.028884\nSm Mg Mo I O\n2 1 2 8 30\ndirect\n0.098024 0.441303 0.430448 Sm\n0.910555 0.575685 0.954031 Sm\n0.068093 0.100331 0.639202 Mg\n0.587411 0.777388 0.271642 Mo\n0.423092 0.218706 0.776109 Mo\n0.502334 0.748549 0.035670 I\n0.510154 0.262316 0.527769 I\n0.750988 0.291269 0.192654 I\n0.234311 0.684766 0.695000 I\n0.163139 0.954206 0.312191 I\n0.837005 0.055240 0.824847 I\n0.744910 0.855801 0.516331 I\n0.233731 0.137750 0.051058 I\n0.391916 0.693000 0.152080 O\n0.605565 0.295753 0.649227 O\n0.264444 0.627112 0.970010 O\n0.746477 0.400485 0.468219 O\n0.590782 0.538972 0.027866 O\n0.406688 0.462189 0.527949 O\n0.753185 0.031209 0.181117 O\n0.242616 0.953162 0.677288 O\n0.913029 0.405770 0.094930 O\n0.075903 0.559713 0.596545 O\n0.938729 0.380053 0.286268 O\n0.053801 0.605896 0.788119 O\n0.429954 0.987135 0.290144 O\n0.568419 0.014920 0.792839 O\n0.238630 0.191807 0.376600 O\n0.765835 0.814888 0.882454 O\n0.108179 0.775524 0.409626 O\n0.887594 0.232160 0.920287 O\n0.520875 0.913556 0.522679 O\n0.466211 0.088272 0.043869 O\n0.797333 0.863107 0.644821 O\n0.233765 0.183679 0.173721 O\n0.960912 0.120862 0.516991 O\n0.035955 0.876362 0.040601 O\n0.768776 0.925250 0.364303 O\n0.237512 0.085718 0.859853 O\n0.391866 0.601583 0.339198 O\n0.614605 0.411141 0.839016 O\n0.727360 0.642314 0.229486 O\n0.254892 0.326211 0.717184 O\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Sm",
"Mg",
"Mo",
"I",
"O"
],
"chemical_system": "I-Mg-Mo-O-Sm",
"density": 4.903387142594179,
"density_atomic": 0.06310460730031592,
"volume": 681.4082495650794,
"volume_molar": 9.543107892804922,
"formula_full": "Sm2 Mg1 Mo2 I8 O30",
"formula_reduced": "Sm2MgMo2(I4O15)2",
"formula_anonymous": "AB2C2D8E30",
"energy": -257.12778755,
"energy_per_atom": -5.979715989534884,
"energy_above_hull": null,
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"band_gap": 2.6443,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.777000Z",
"spacegroup": 1
},
{
"id": "mp-680303",
"created_at": "2022-09-04T14:43:22.201730Z",
"structure_string": "Hg40 N40 O60\n1.0\n9.291854 0.000000 0.000000\n0.000000 15.727125 0.000000\n0.000000 0.000000 15.727125\nHg N O\n40 40 60\ndirect\n0.750000 0.565732 0.434268 Hg\n0.000000 0.588958 0.588958 Hg\n0.425224 0.031819 0.605854 Hg\n0.664988 0.676001 0.613345 Hg\n0.835012 0.386655 0.323999 Hg\n0.675224 0.105854 0.468181 Hg\n0.332353 0.259228 0.029421 Hg\n0.589607 0.677770 0.821186 Hg\n0.910393 0.178814 0.322230 Hg\n0.660393 0.177770 0.678814 Hg\n0.089607 0.322230 0.178814 Hg\n0.917647 0.759228 0.470579 Hg\n0.925224 0.968181 0.394146 Hg\n0.414988 0.886655 0.176001 Hg\n0.832353 0.740772 0.970579 Hg\n0.667647 0.029421 0.259228 Hg\n0.085012 0.823999 0.113345 Hg\n0.074776 0.394146 0.968181 Hg\n0.839607 0.321186 0.822230 Hg\n0.175224 0.894146 0.531819 Hg\n0.167647 0.970579 0.740772 Hg\n0.250000 0.088958 0.911042 Hg\n0.914988 0.113345 0.823999 Hg\n0.335012 0.613345 0.676001 Hg\n0.082353 0.470579 0.759228 Hg\n0.582353 0.529421 0.240772 Hg\n0.250000 0.434268 0.565732 Hg\n0.417647 0.240772 0.529421 Hg\n0.574776 0.605854 0.031819 Hg\n0.410393 0.821186 0.677770 Hg\n0.164988 0.323999 0.386655 Hg\n0.824776 0.531819 0.894146 Hg\n0.500000 0.411042 0.411042 Hg\n0.585012 0.176001 0.886655 Hg\n0.160393 0.822230 0.321186 Hg\n0.750000 0.911042 0.088958 Hg\n0.500000 0.065732 0.065732 Hg\n0.000000 0.934268 0.934268 Hg\n0.339607 0.678814 0.177770 Hg\n0.324776 0.468181 0.105854 Hg\n0.500000 0.255085 0.255085 N\n0.750000 0.755085 0.244915 N\n0.170839 0.525325 0.649863 N\n0.250000 0.798535 0.201465 N\n0.794670 0.071511 0.360571 N\n0.433116 0.451768 0.863350 N\n0.183116 0.636650 0.951768 N\n0.455330 0.571511 0.139429 N\n0.000000 0.298535 0.298535 N\n0.544670 0.139429 0.571511 N\n0.649396 0.458057 0.666892 N\n0.920839 0.850137 0.025325 N\n0.579161 0.974675 0.149863 N\n0.850604 0.333108 0.541943 N\n0.399396 0.833108 0.958057 N\n0.294670 0.928489 0.639429 N\n0.000000 0.744915 0.744915 N\n0.899396 0.166892 0.041943 N\n0.816884 0.951768 0.636650 N\n0.350604 0.666892 0.458057 N\n0.566884 0.863350 0.451768 N\n0.100604 0.041943 0.166892 N\n0.829161 0.649863 0.525325 N\n0.683116 0.363350 0.048232 N\n0.149396 0.541943 0.333108 N\n0.420839 0.149863 0.974675 N\n0.316884 0.048232 0.363350 N\n0.044670 0.860571 0.428489 N\n0.329161 0.350137 0.474675 N\n0.933116 0.548232 0.136650 N\n0.079161 0.025325 0.850137 N\n0.500000 0.701465 0.701465 N\n0.066884 0.136650 0.548232 N\n0.750000 0.201465 0.798535 N\n0.670839 0.474675 0.350137 N\n0.705330 0.639429 0.928489 N\n0.955330 0.428489 0.860571 N\n0.250000 0.244915 0.755085 N\n0.205330 0.360571 0.071511 N\n0.600604 0.958057 0.833108 N\n0.332630 0.396957 0.862607 O\n0.917370 0.896957 0.637393 O\n0.850630 0.810616 0.241759 O\n0.872888 0.303009 0.614589 O\n0.622888 0.885411 0.803009 O\n0.417370 0.103043 0.362607 O\n0.195255 0.697016 0.004649 O\n0.750000 0.698762 0.301238 O\n0.695255 0.302984 0.995351 O\n0.582630 0.362607 0.103043 O\n0.945255 0.495351 0.197016 O\n0.082630 0.637393 0.896957 O\n0.021943 0.546737 0.075286 O\n0.122888 0.114589 0.196991 O\n0.149370 0.241759 0.810616 O\n0.250000 0.301238 0.698762 O\n0.600630 0.258241 0.310616 O\n0.425042 0.604083 0.485638 O\n0.054745 0.197016 0.495351 O\n0.324958 0.895917 0.985638 O\n0.899370 0.689384 0.741759 O\n0.445255 0.504649 0.802984 O\n0.100630 0.741759 0.689384 O\n0.521943 0.453263 0.924714 O\n0.175042 0.014362 0.104083 O\n0.746105 0.506670 0.698615 O\n0.496105 0.801385 0.006670 O\n0.167370 0.137393 0.603043 O\n0.925042 0.395917 0.514362 O\n0.304745 0.995351 0.302984 O\n0.074958 0.514362 0.395917 O\n0.000000 0.801238 0.801238 O\n0.996105 0.198615 0.993330 O\n0.127112 0.614589 0.303009 O\n0.824958 0.104083 0.014362 O\n0.478057 0.924714 0.453263 O\n0.832630 0.603043 0.137393 O\n0.753895 0.301385 0.493330 O\n0.728057 0.953263 0.575286 O\n0.771943 0.424714 0.046737 O\n0.372888 0.696991 0.385411 O\n0.978057 0.075286 0.546737 O\n0.003895 0.993330 0.198615 O\n0.253895 0.698615 0.506670 O\n0.649370 0.758241 0.189384 O\n0.399370 0.310616 0.258241 O\n0.377112 0.803009 0.885411 O\n0.246105 0.493330 0.301385 O\n0.271943 0.575286 0.953263 O\n0.500000 0.198762 0.198762 O\n0.228057 0.046737 0.424714 O\n0.627112 0.385411 0.696991 O\n0.554745 0.802984 0.504649 O\n0.675042 0.985638 0.895917 O\n0.667370 0.862607 0.396957 O\n0.503895 0.006670 0.801385 O\n0.804745 0.004649 0.697016 O\n0.877112 0.196991 0.114589 O\n0.350630 0.189384 0.758241 O\n0.574958 0.485638 0.604083 O\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Hg",
"N",
"O"
],
"chemical_system": "Hg-N-O",
"density": 6.895580436812933,
"density_atomic": 0.06091538329408612,
"volume": 2298.2700334349156,
"volume_molar": 9.886075461310691,
"formula_full": "Hg40 N40 O60",
"formula_reduced": "Hg2N2O3",
"formula_anonymous": "A2B2C3",
"energy": -686.38823644,
"energy_per_atom": -4.902773117428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.16823644,
"band_gap": 1.0062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.448000Z",
"spacegroup": 96
},
{
"id": "mp-753835",
"created_at": "2022-09-04T14:43:22.209426Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n-2.908030 2.907931 4.148909\n3.061302 -3.061309 4.349434\n6.204325 6.204227 -0.000079\nLi Mn O F\n4 8 12 4\ndirect\n0.970097 0.999578 0.021188 Li\n0.470109 0.999578 0.228810 Li\n0.529895 0.500422 0.521192 Li\n0.029902 0.500422 0.728813 Li\n0.747445 0.000386 0.635259 Mn\n0.252562 0.499618 0.114752 Mn\n0.000005 0.249995 0.375004 Mn\n0.999992 0.750005 0.375002 Mn\n0.752554 0.499610 0.135247 Mn\n0.247445 0.000388 0.614760 Mn\n0.499998 0.250002 0.875005 Mn\n0.499988 0.749997 0.874998 Mn\n0.799030 0.501511 0.382083 O\n0.200974 0.998488 0.367923 O\n0.299047 0.501509 0.867912 O\n0.700950 0.998487 0.882095 O\n0.506601 0.285545 0.101159 O\n0.004165 0.713771 0.148715 O\n0.504186 0.713757 0.101274 O\n0.993401 0.214456 0.601168 O\n0.006584 0.285539 0.148830 O\n0.493418 0.214462 0.648840 O\n0.495830 0.786231 0.648724 O\n0.995821 0.786245 0.601283 O\n0.720895 0.002780 0.370978 F\n0.279088 0.497258 0.379005 F\n0.220909 0.002741 0.879009 F\n0.779110 0.497221 0.870973 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8815259283146486,
"density_atomic": 0.08901712692634638,
"volume": 314.5462111259496,
"volume_molar": 6.765148424732666,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -212.86949266,
"energy_per_atom": -7.6024818807142855,
"energy_above_hull": null,
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"band_gap": 0.7728999999999999,
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"is_magnetic": true,
"total_magnetization": 3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.383000Z",
"spacegroup": 62
},
{
"id": "mp-559670",
"created_at": "2022-09-04T14:43:22.225043Z",
"structure_string": "K4 Ba4 Y4 Si8 O28\n1.0\n5.787333 0.000000 0.000000\n0.000000 9.885541 0.000000\n0.000000 6.538637 12.835347\nK Ba Y Si O\n4 4 4 8 28\ndirect\n0.763862 0.006501 0.361694 K\n0.263862 0.993499 0.138306 K\n0.736138 0.006501 0.861694 K\n0.236138 0.993499 0.638306 K\n0.269014 0.534850 0.328307 Ba\n0.230986 0.534850 0.828307 Ba\n0.730986 0.465150 0.671693 Ba\n0.769014 0.465150 0.171693 Ba\n0.240480 0.739482 0.021193 Y\n0.759520 0.260518 0.978807 Y\n0.259520 0.739482 0.521193 Y\n0.740480 0.260518 0.478807 Y\n0.228341 0.326480 0.621381 Si\n0.744969 0.828892 0.646093 Si\n0.255031 0.171108 0.353907 Si\n0.755031 0.828892 0.146093 Si\n0.771659 0.673520 0.378619 Si\n0.728341 0.673520 0.878619 Si\n0.244969 0.171108 0.853907 Si\n0.271659 0.326480 0.121381 Si\n0.999302 0.258132 0.849132 O\n0.242310 0.480353 0.637978 O\n0.464990 0.701106 0.907897 O\n0.760274 0.008786 0.064527 O\n0.742310 0.519647 0.862022 O\n0.535010 0.298894 0.092103 O\n0.500698 0.258132 0.349132 O\n0.796892 0.821852 0.763652 O\n0.580522 0.676759 0.460598 O\n0.260274 0.991214 0.435473 O\n0.703108 0.821852 0.263652 O\n0.499302 0.741868 0.650868 O\n0.296892 0.178148 0.736348 O\n0.080522 0.323241 0.039402 O\n0.461554 0.263529 0.873074 O\n0.961554 0.736471 0.626926 O\n0.035010 0.701106 0.407897 O\n0.964990 0.298894 0.592103 O\n0.919478 0.676759 0.960598 O\n0.538446 0.736471 0.126926 O\n0.203108 0.178148 0.236348 O\n0.038446 0.263529 0.373074 O\n0.000698 0.741868 0.150868 O\n0.419478 0.323241 0.539402 O\n0.257690 0.480353 0.137978 O\n0.757690 0.519647 0.362022 O\n0.739726 0.008786 0.564527 O\n0.239726 0.991214 0.935473 O\n",
"nsites": 48,
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"elements": [
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"Ba",
"Y",
"Si",
"O"
],
"chemical_system": "Ba-K-O-Si-Y",
"density": 3.921115263455465,
"density_atomic": 0.06536642139379976,
"volume": 734.3219802538091,
"volume_molar": 9.212896517188291,
"formula_full": "K4 Ba4 Y4 Si8 O28",
"formula_reduced": "KBaYSi2O7",
"formula_anonymous": "ABCD2E7",
"energy": -382.33753933,
"energy_per_atom": -7.965365402708334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:07.986000Z",
"spacegroup": 14
},
{
"id": "mp-1246263",
"created_at": "2022-09-04T14:43:22.168836Z",
"structure_string": "Cd28 Sn4 N24\n1.0\n12.074151 0.000000 0.000000\n0.000000 6.498511 0.000000\n0.000000 0.000000 12.149578\nCd Sn N\n28 4 24\ndirect\n0.028413 0.726503 0.996895 Cd\n0.471587 0.773497 0.496895 Cd\n0.528413 0.773497 0.003105 Cd\n0.971587 0.726503 0.503105 Cd\n0.971587 0.273497 0.003105 Cd\n0.528413 0.226503 0.503105 Cd\n0.471587 0.226503 0.996895 Cd\n0.028413 0.273497 0.496895 Cd\n0.224344 0.735890 0.680922 Cd\n0.275656 0.764110 0.180922 Cd\n0.724344 0.764110 0.319078 Cd\n0.775656 0.735890 0.819078 Cd\n0.775656 0.264110 0.319078 Cd\n0.724344 0.235890 0.819078 Cd\n0.275656 0.235890 0.680922 Cd\n0.224344 0.264110 0.180922 Cd\n0.272972 0.513868 0.939790 Cd\n0.227028 0.986132 0.439790 Cd\n0.772972 0.986132 0.060210 Cd\n0.727028 0.513868 0.560210 Cd\n0.727028 0.486132 0.060210 Cd\n0.772972 0.013868 0.560210 Cd\n0.227028 0.013868 0.939790 Cd\n0.272972 0.486132 0.439790 Cd\n0.000000 0.510022 0.750000 Cd\n0.500000 0.989978 0.250000 Cd\n0.000000 0.489978 0.250000 Cd\n0.500000 0.010022 0.750000 Cd\n0.000000 0.019782 0.750000 Sn\n0.500000 0.480218 0.250000 Sn\n0.000000 0.980218 0.250000 Sn\n0.500000 0.519782 0.750000 Sn\n0.107309 0.802844 0.826581 N\n0.392691 0.697156 0.326581 N\n0.607309 0.697156 0.173419 N\n0.892691 0.802844 0.673419 N\n0.892691 0.197156 0.173419 N\n0.607309 0.302844 0.673419 N\n0.392691 0.302844 0.826581 N\n0.107309 0.197156 0.326581 N\n0.153331 0.705210 0.511148 N\n0.346669 0.794790 0.011148 N\n0.653331 0.794790 0.488852 N\n0.846669 0.705210 0.988852 N\n0.846669 0.294790 0.488852 N\n0.653331 0.205210 0.988852 N\n0.346669 0.205210 0.511148 N\n0.153331 0.294790 0.011148 N\n0.406120 0.739553 0.665755 N\n0.093880 0.760447 0.165755 N\n0.906120 0.760447 0.334245 N\n0.593880 0.739553 0.834245 N\n0.593880 0.260447 0.334245 N\n0.906120 0.239553 0.834245 N\n0.093880 0.239553 0.665755 N\n0.406120 0.260447 0.165755 N\n",
"nsites": 56,
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"elements": [
"Cd",
"Sn",
"N"
],
"chemical_system": "Cd-N-Sn",
"density": 6.895234765499218,
"density_atomic": 0.05874303382486294,
"volume": 953.3045257240025,
"volume_molar": 10.251667930455328,
"formula_full": "Cd28 Sn4 N24",
"formula_reduced": "Cd7SnN6",
"formula_anonymous": "AB6C7",
"energy": -220.20424893,
"energy_per_atom": -3.932218730892857,
"energy_above_hull": null,
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"band_gap": 0.1104000000000002,
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"updated_at": "2021-11-28T01:36:19.767000Z",
"spacegroup": 60
},
{
"id": "mp-560030",
"created_at": "2022-09-04T14:43:22.174743Z",
"structure_string": "Ca2 F4\n1.0\n3.532502 0.000000 0.000000\n0.000000 4.167439 0.000000\n0.000000 0.000000 5.977778\nCa F\n2 4\ndirect\n0.000000 0.144967 0.701911 Ca\n0.000000 0.855033 0.201911 Ca\n0.500000 0.089635 0.980081 F\n0.000000 0.633180 0.851008 F\n0.000000 0.366820 0.351008 F\n0.500000 0.910365 0.480081 F\n",
"nsites": 6,
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"elements": [
"Ca",
"F"
],
"chemical_system": "Ca-F",
"density": 2.9464464923818814,
"density_atomic": 0.06818044005446504,
"volume": 88.00177873898996,
"volume_molar": 8.832651644942882,
"formula_full": "Ca2 F4",
"formula_reduced": "CaF2",
"formula_anonymous": "AB2",
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