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{
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"results": [
{
"id": "mp-781682",
"created_at": "2022-09-04T14:42:52.498624Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n6.189687 0.000000 0.000000\n-0.944977 7.708670 0.000000\n-2.658776 -3.678912 7.816325\nLi Mn B O\n2 6 6 18\ndirect\n0.489108 0.164732 0.716268 Li\n0.510892 0.835268 0.283732 Li\n0.182465 0.436049 0.273730 Mn\n0.108271 0.857269 0.378880 Mn\n0.891729 0.142731 0.621120 Mn\n0.817535 0.563951 0.726270 Mn\n0.524164 0.778742 0.926471 Mn\n0.475836 0.221258 0.073529 Mn\n0.549866 0.797408 0.597544 B\n0.450134 0.202592 0.402456 B\n0.775965 0.515376 0.041218 B\n0.863549 0.128427 0.281497 B\n0.224035 0.484624 0.958782 B\n0.136451 0.871573 0.718503 B\n0.395214 0.714235 0.427852 O\n0.223654 0.354555 0.033890 O\n0.675288 0.981159 0.678311 O\n0.160427 0.997087 0.643274 O\n0.604786 0.285765 0.572148 O\n0.946254 0.570918 0.202089 O\n0.324712 0.018841 0.321689 O\n0.617912 0.340617 0.955113 O\n0.776346 0.645445 0.966110 O\n0.839573 0.002913 0.356726 O\n0.028812 0.298589 0.368240 O\n0.382088 0.659383 0.044887 O\n0.700335 0.072080 0.117456 O\n0.053746 0.429082 0.797911 O\n0.556447 0.685987 0.693247 O\n0.971188 0.701411 0.631760 O\n0.443553 0.314013 0.306753 O\n0.299665 0.927920 0.882544 O\n",
"nsites": 32,
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"elements": [
"Li",
"Mn",
"B",
"O"
],
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"density": 3.1005274028434657,
"density_atomic": 0.08580235872574511,
"volume": 372.9501201975507,
"volume_molar": 7.018619125901779,
"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
"formula_anonymous": "AB3C3D9",
"energy": -264.76743939,
"energy_per_atom": -8.2739824809375,
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"band_gap": 0.1731,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.599000Z",
"spacegroup": 2
},
{
"id": "mp-1191172",
"created_at": "2022-09-04T14:42:52.506286Z",
"structure_string": "S4 N2 O18\n1.0\n0.058460 -0.080934 6.035194\n8.049495 0.063871 1.278801\n0.967095 8.183737 2.784931\nS N O\n4 2 18\ndirect\n0.242715 0.853283 0.814513 S\n0.757285 0.146717 0.185487 S\n0.662391 0.715936 0.574375 S\n0.337609 0.284064 0.425625 S\n0.562243 0.270492 0.811994 N\n0.437757 0.729508 0.188006 N\n0.244421 0.703055 0.932201 O\n0.755579 0.296945 0.067799 O\n0.700450 0.580039 0.699039 O\n0.299550 0.419961 0.300961 O\n0.678112 0.661912 0.419264 O\n0.321888 0.338088 0.580736 O\n0.373569 0.978030 0.837011 O\n0.626431 0.021970 0.162989 O\n0.014573 0.918042 0.793288 O\n0.985427 0.081958 0.206712 O\n0.382502 0.792190 0.631816 O\n0.617498 0.207810 0.368184 O\n0.800371 0.852900 0.555045 O\n0.199629 0.147100 0.444955 O\n0.390273 0.325693 0.896080 O\n0.609727 0.674307 0.103920 O\n0.734786 0.212446 0.731277 O\n0.265214 0.787554 0.268723 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"S",
"N",
"O"
],
"chemical_system": "N-O-S",
"density": 1.8521223626103618,
"density_atomic": 0.06025485778674786,
"volume": 398.30813450659963,
"volume_molar": 9.994448549382318,
"formula_full": "S4 N2 O18",
"formula_reduced": "S2NO9",
"formula_anonymous": "AB2C9",
"energy": -152.19595595,
"energy_per_atom": -6.341498164583334,
"energy_above_hull": null,
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"band_gap": 0.0061999999999999,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.402000Z",
"spacegroup": 2
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
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"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-1223577",
"created_at": "2022-09-04T14:42:52.514862Z",
"structure_string": "K1 Mg1 H5 Se2 O10\n1.0\n4.731745 -0.043853 -0.698302\n-1.033529 5.802345 -1.401274\n0.112282 -0.013440 8.742461\nK Mg H Se O\n1 1 5 2 10\ndirect\n0.999623 0.003625 0.493853 K\n0.001263 0.006124 0.004575 Mg\n0.916700 0.322995 0.841272 H\n0.073745 0.671753 0.159297 H\n0.621973 0.260899 0.902709 H\n0.379736 0.742210 0.110496 H\n0.484912 0.528802 0.511671 H\n0.366604 0.679120 0.762901 Se\n0.622397 0.322442 0.244495 Se\n0.474722 0.698637 0.583044 O\n0.504498 0.307190 0.416252 O\n0.796607 0.204722 0.877270 O\n0.194629 0.788762 0.121530 O\n0.179988 0.416172 0.732087 O\n0.818047 0.582464 0.269721 O\n0.179303 0.891153 0.795961 O\n0.813096 0.110756 0.206085 O\n0.651278 0.719152 0.904301 O\n0.351880 0.279021 0.091481 O\n",
"nsites": 19,
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"elements": [
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"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-O-Se",
"density": 2.6732488538448806,
"density_atomic": 0.07916899057312074,
"volume": 239.9929551009184,
"volume_molar": 7.606691352768898,
"formula_full": "K1 Mg1 H5 Se2 O10",
"formula_reduced": "KMgH5(SeO5)2",
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"energy": -105.68401827,
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"updated_at": "2021-11-28T01:35:48.362000Z",
"spacegroup": 1
},
{
"id": "mp-557519",
"created_at": "2022-09-04T14:42:52.521419Z",
"structure_string": "Ca1 Cr1 F6\n1.0\n5.056217 -2.771417 0.000000\n5.056217 2.771417 0.000000\n3.537146 0.000000 4.553534\nCa Cr F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cr\n0.873848 0.220120 0.680947 F\n0.220120 0.680947 0.873848 F\n0.319053 0.126152 0.779880 F\n0.779880 0.319053 0.126152 F\n0.126152 0.779880 0.319053 F\n0.680947 0.873848 0.220120 F\n",
"nsites": 8,
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"elements": [
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"Cr",
"F"
],
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"density": 2.681304623812295,
"density_atomic": 0.06268791515707615,
"volume": 127.6163033968273,
"volume_molar": 9.606541779082002,
"formula_full": "Ca1 Cr1 F6",
"formula_reduced": "CaCrF6",
"formula_anonymous": "ABC6",
"energy": -49.46821312,
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"updated_at": "2021-11-28T01:35:50.628000Z",
"spacegroup": 148
},
{
"id": "mp-570820",
"created_at": "2022-09-04T14:42:52.532803Z",
"structure_string": "La16 Cd4 Ru4\n1.0\n0.000000 7.131464 7.131464\n7.131464 0.000000 7.131464\n7.131464 7.131464 0.000000\nLa Cd Ru\n16 4 4\ndirect\n0.904330 0.904330 0.904330 La\n0.439180 0.439180 0.060820 La\n0.060820 0.060820 0.439180 La\n0.439180 0.060820 0.060820 La\n0.309494 0.690506 0.309494 La\n0.690506 0.690506 0.309494 La\n0.690506 0.309494 0.309494 La\n0.287011 0.904330 0.904330 La\n0.904330 0.287011 0.904330 La\n0.309494 0.690506 0.690506 La\n0.904330 0.904330 0.287011 La\n0.060820 0.439180 0.060820 La\n0.309494 0.309494 0.690506 La\n0.060820 0.439180 0.439180 La\n0.439180 0.060820 0.439180 La\n0.690506 0.309494 0.690506 La\n0.671201 0.671201 0.986396 Cd\n0.986396 0.671201 0.671201 Cd\n0.671201 0.986396 0.671201 Cd\n0.671201 0.671201 0.671201 Cd\n0.112907 0.112907 0.661278 Ru\n0.112907 0.112907 0.112907 Ru\n0.112907 0.661278 0.112907 Ru\n0.661278 0.112907 0.112907 Ru\n",
"nsites": 24,
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"elements": [
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"Cd",
"Ru"
],
"chemical_system": "Cd-La-Ru",
"density": 7.0425096075630504,
"density_atomic": 0.03308606841393187,
"volume": 725.3808370260786,
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"formula_full": "La16 Cd4 Ru4",
"formula_reduced": "La4CdRu",
"formula_anonymous": "ABC4",
"energy": -127.00823312,
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"updated_at": "2021-11-28T01:35:57.711000Z",
"spacegroup": 216
},
{
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