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{
"id": "mp-999201",
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{
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"structure_string": "K6 Fe10 F30\n1.0\n12.897934 0.000000 0.000000\n0.000000 12.897934 0.000000\n0.000000 0.000000 4.055925\nK Fe F\n6 10 30\ndirect\n0.675349 0.824651 0.500000 K\n0.324651 0.175349 0.500000 K\n0.175349 0.675349 0.500000 K\n0.824651 0.324651 0.500000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.500000 K\n0.287134 0.423333 0.000000 Fe\n0.712866 0.576667 0.000000 Fe\n0.787134 0.076667 0.000000 Fe\n0.212866 0.923333 0.000000 Fe\n0.576667 0.287134 0.000000 Fe\n0.423333 0.712866 0.000000 Fe\n0.076667 0.212866 0.000000 Fe\n0.923333 0.787134 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.430013 0.358622 0.000000 F\n0.569987 0.641378 0.000000 F\n0.930013 0.141378 0.000000 F\n0.069987 0.858622 0.000000 F\n0.641378 0.430013 0.000000 F\n0.358622 0.569987 0.000000 F\n0.141378 0.069987 0.000000 F\n0.858622 0.930013 0.000000 F\n0.492687 0.152488 0.000000 F\n0.507313 0.847512 0.000000 F\n0.992687 0.347512 0.000000 F\n0.007313 0.652488 0.000000 F\n0.847512 0.492687 0.000000 F\n0.152488 0.507313 0.000000 F\n0.347512 0.007313 0.000000 F\n0.652488 0.992687 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.923751 0.790874 0.500000 F\n0.076249 0.209126 0.500000 F\n0.423751 0.709126 0.500000 F\n0.576249 0.290874 0.500000 F\n0.723442 0.223442 0.000000 F\n0.276558 0.776558 0.000000 F\n0.223442 0.276558 0.000000 F\n0.776558 0.723442 0.000000 F\n0.209126 0.923751 0.500000 F\n0.790874 0.076249 0.500000 F\n0.709126 0.576249 0.500000 F\n0.290874 0.423751 0.500000 F\n",
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"volume": 674.7303044030418,
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"formula_full": "K6 Fe10 F30",
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},
{
"id": "mp-761936",
"created_at": "2022-09-04T14:42:51.248216Z",
"structure_string": "Li4 Cu7 P6 O24\n1.0\n6.974809 5.538655 0.000000\n-6.974809 5.538655 0.000000\n0.000000 1.585818 6.049890\nLi Cu P O\n4 7 6 24\ndirect\n0.729916 0.729916 0.527523 Li\n0.541053 0.287210 0.531199 Li\n0.287210 0.541053 0.531199 Li\n0.055982 0.055982 0.513080 Li\n0.985276 0.360115 0.181487 Cu\n0.360115 0.985276 0.181487 Cu\n0.625948 0.375711 0.997925 Cu\n0.375711 0.625948 0.997925 Cu\n0.007375 0.007375 0.000698 Cu\n0.650381 0.006915 0.816594 Cu\n0.006915 0.650381 0.816594 Cu\n0.285196 0.904362 0.711766 P\n0.904362 0.285196 0.711766 P\n0.671628 0.671628 0.071678 P\n0.320868 0.320868 0.923206 P\n0.715185 0.085307 0.291727 P\n0.085307 0.715185 0.291727 P\n0.589497 0.767009 0.911632 O\n0.767009 0.589497 0.911632 O\n0.769115 0.769115 0.199408 O\n0.975429 0.388670 0.866651 O\n0.388670 0.975429 0.866651 O\n0.103803 0.901425 0.772021 O\n0.901425 0.103803 0.772021 O\n0.725706 0.282040 0.733197 O\n0.282040 0.725706 0.733197 O\n0.534085 0.534085 0.215746 O\n0.439743 0.439743 0.727247 O\n0.110109 0.900239 0.217254 O\n0.900239 0.110109 0.217254 O\n0.695618 0.253291 0.295021 O\n0.253291 0.695618 0.295021 O\n0.664890 0.969294 0.517032 O\n0.969294 0.664890 0.517032 O\n0.205266 0.205266 0.836857 O\n0.614849 0.013481 0.132585 O\n0.013481 0.614849 0.132585 O\n0.416875 0.235358 0.070873 O\n0.235358 0.416875 0.070873 O\n0.012789 0.347985 0.482477 O\n0.347985 0.012789 0.482477 O\n",
"nsites": 41,
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],
"chemical_system": "Cu-Li-O-P",
"density": 3.7031840509469887,
"density_atomic": 0.08771416823471188,
"volume": 467.4273361435663,
"volume_molar": 6.865641983727786,
"formula_full": "Li4 Cu7 P6 O24",
"formula_reduced": "Li4Cu7(PO4)6",
"formula_anonymous": "A4B6C7D24",
"energy": -270.46204319000003,
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"spacegroup": 8
},
{
"id": "mp-1223845",
"created_at": "2022-09-04T14:42:51.255077Z",
"structure_string": "K1 Si4 Pd4\n1.0\n-4.240223 4.240223 2.308544\n4.240223 -4.240223 2.308544\n4.240223 4.240223 -2.308544\nK Si Pd\n1 4 4\ndirect\n0.342550 0.342550 0.000000 K\n0.387841 0.889445 0.276695 Si\n0.612750 0.111146 0.723305 Si\n0.111146 0.387841 0.498396 Si\n0.889445 0.612750 0.501604 Si\n0.173936 0.680571 0.853874 Pd\n0.826697 0.320062 0.146126 Pd\n0.320062 0.173936 0.493365 Pd\n0.680571 0.826697 0.506635 Pd\n",
"nsites": 9,
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"elements": [
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"Si",
"Pd"
],
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"density": 5.772180529823826,
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"volume": 166.0257851129894,
"volume_molar": 11.109229419332609,
"formula_full": "K1 Si4 Pd4",
"formula_reduced": "K(SiPd)4",
"formula_anonymous": "AB4C4",
"energy": -48.37033431,
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"spacegroup": 79
},
{
"id": "mp-504231",
"created_at": "2022-09-04T14:42:51.279516Z",
"structure_string": "Co4 P6 O20\n1.0\n7.355291 -0.038788 3.072464\n-3.865641 6.856036 1.098519\n-0.111089 -0.089893 9.486823\nCo P O\n4 6 20\ndirect\n0.326850 0.736368 0.963600 Co\n0.200197 0.287849 0.539563 Co\n0.673150 0.263632 0.036400 Co\n0.799803 0.712151 0.460437 Co\n0.364555 0.450398 0.771131 P\n0.674071 0.925033 0.248238 P\n0.721479 0.135409 0.729323 P\n0.325929 0.074967 0.751762 P\n0.635445 0.549602 0.228869 P\n0.278521 0.864591 0.270677 P\n0.617769 0.924376 0.838246 O\n0.785380 0.123461 0.121477 O\n0.748185 0.282050 0.820006 O\n0.273415 0.501346 0.921042 O\n0.252868 0.089171 0.626978 O\n0.251815 0.717950 0.179994 O\n0.693317 0.774969 0.153658 O\n0.923771 0.195399 0.579602 O\n0.261882 0.453998 0.663752 O\n0.747132 0.910829 0.373022 O\n0.726585 0.498654 0.078958 O\n0.429036 0.849564 0.344995 O\n0.306683 0.225031 0.846342 O\n0.076229 0.804601 0.420398 O\n0.397741 0.428709 0.321570 O\n0.214620 0.876539 0.878523 O\n0.602259 0.571291 0.678430 O\n0.738118 0.546002 0.336248 O\n0.382231 0.075624 0.161754 O\n0.570964 0.150436 0.655005 O\n",
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"density": 2.5594383978434245,
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"volume": 481.11918512765027,
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"formula_full": "Co4 P6 O20",
"formula_reduced": "Co2P3O10",
"formula_anonymous": "A2B3C10",
"energy": -227.34432905,
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"spacegroup": 15
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{
"id": "mp-1074668",
"created_at": "2022-09-04T14:42:51.325522Z",
"structure_string": "Mg8 Si4\n1.0\n5.923229 0.000000 0.000000\n1.820340 6.446193 0.000000\n2.551106 1.454527 6.274052\nMg Si\n8 4\ndirect\n0.877232 0.806904 0.105250 Mg\n0.937104 0.217426 0.190075 Mg\n0.437192 0.143942 0.222054 Mg\n0.290411 0.525772 0.857338 Mg\n0.054085 0.899565 0.576748 Mg\n0.037347 0.458202 0.464531 Mg\n0.732234 0.591004 0.890410 Mg\n0.386925 0.083771 0.769095 Mg\n0.528083 0.511351 0.399886 Si\n0.604881 0.796013 0.524456 Si\n0.306003 0.774589 0.163750 Si\n0.808404 0.191921 0.836397 Si\n",
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"density": 2.126517839700792,
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"volume": 239.55759336651448,
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"formula_full": "Mg8 Si4",
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{
"id": "mp-1047092",
"created_at": "2022-09-04T14:42:51.333268Z",
"structure_string": "Sr4 Y4 Cr4 O14\n1.0\n-2.811375 2.853682 12.256470\n2.811375 -2.853682 12.256470\n2.811375 2.853682 -12.256470\nSr Y Cr O\n4 4 4 14\ndirect\n0.829927 0.844598 0.963673 Sr\n0.170073 0.133746 0.014670 Sr\n0.619075 0.633746 0.963673 Sr\n0.380925 0.344598 0.014670 Sr\n0.500000 0.478026 0.978026 Y\n0.000000 0.978026 0.978026 Y\n0.200925 0.771865 0.472790 Y\n0.799075 0.271865 0.570940 Y\n0.930928 0.400772 0.473826 Cr\n0.069072 0.542898 0.469844 Cr\n0.573054 0.042898 0.473826 Cr\n0.426946 0.900772 0.469844 Cr\n0.832760 0.663424 0.996184 O\n0.167240 0.163424 0.830664 O\n0.729208 0.700115 0.548523 O\n0.270792 0.819316 0.970907 O\n0.348409 0.319316 0.548523 O\n0.651591 0.200115 0.970907 O\n0.141025 0.111300 0.381148 O\n0.858975 0.240123 0.970274 O\n0.769848 0.740123 0.381148 O\n0.230152 0.611300 0.970274 O\n0.383862 0.769337 0.488343 O\n0.616138 0.104482 0.385476 O\n0.219006 0.604482 0.488343 O\n0.780994 0.269337 0.385476 O\n",
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],
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"density_atomic": 0.06610336922984046,
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"formula_full": "Sr4 Y4 Cr4 O14",
"formula_reduced": "Sr2Y2Cr2O7",
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"spacegroup": 46
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{
"id": "mp-1228492",
"created_at": "2022-09-04T14:42:51.273134Z",
"structure_string": "Ca8 Fe16 Cu8 O40\n1.0\n0.000000 -6.078281 0.000000\n-5.265764 -3.039141 -0.006874\n-0.034226 0.000000 -27.377023\nCa Fe Cu O\n8 16 8 40\ndirect\n0.170160 0.497017 0.145714 Ca\n0.665959 0.502031 0.349624 Ca\n0.832011 0.502031 0.849624 Ca\n0.332823 0.497017 0.645714 Ca\n0.839559 0.161901 0.151605 Ca\n0.999159 0.839388 0.351698 Ca\n0.161454 0.839388 0.851698 Ca\n0.998540 0.161901 0.651605 Ca\n0.668743 0.997217 0.250379 Fe\n0.334040 0.997217 0.750379 Fe\n0.335734 0.494478 0.458239 Fe\n0.827223 0.506556 0.042213 Fe\n0.666222 0.506556 0.542213 Fe\n0.169788 0.494478 0.958239 Fe\n0.006985 0.166284 0.458043 Fe\n0.172251 0.835812 0.041949 Fe\n0.991937 0.835812 0.541949 Fe\n0.826731 0.166284 0.958043 Fe\n0.338136 0.165645 0.363582 Fe\n0.502501 0.836808 0.137651 Fe\n0.660690 0.836808 0.637651 Fe\n0.496219 0.165645 0.863582 Fe\n0.168166 0.501992 0.253375 Fe\n0.329843 0.501992 0.753375 Fe\n0.662777 0.835499 0.455610 Cu\n0.504146 0.162394 0.044557 Cu\n0.333460 0.162394 0.544557 Cu\n0.501724 0.835499 0.955610 Cu\n0.165222 0.001053 0.250473 Cu\n0.833725 0.001053 0.750473 Cu\n0.669881 0.500508 0.245513 Cu\n0.829611 0.500508 0.745513 Cu\n0.499208 0.336918 0.209801 O\n0.837347 0.661399 0.290424 O\n0.501254 0.661399 0.790424 O\n0.163874 0.336918 0.709801 O\n0.668082 0.472788 0.462823 O\n0.135797 0.532026 0.037312 O\n0.332177 0.532026 0.537312 O\n0.859130 0.472788 0.962823 O\n0.497092 0.843709 0.208327 O\n0.344669 0.171786 0.293439 O\n0.483545 0.171786 0.793439 O\n0.659199 0.843709 0.708327 O\n0.322723 0.680905 0.290286 O\n0.021707 0.317669 0.210124 O\n0.660624 0.317669 0.710124 O\n0.996372 0.680905 0.790286 O\n0.824754 0.158678 0.290820 O\n0.983852 0.819099 0.207969 O\n0.197049 0.819099 0.707969 O\n0.016569 0.158678 0.790820 O\n0.507621 0.125602 0.113959 O\n0.629857 0.870841 0.386053 O\n0.499302 0.870841 0.886053 O\n0.366777 0.125602 0.613959 O\n0.863300 0.167695 0.036010 O\n0.029637 0.832937 0.462574 O\n0.137426 0.832937 0.962574 O\n0.969005 0.167695 0.536010 O\n0.333563 0.466380 0.386861 O\n0.795630 0.532786 0.113518 O\n0.671584 0.532786 0.613518 O\n0.200056 0.466380 0.886861 O\n0.205644 0.834875 0.112969 O\n0.036254 0.171381 0.386880 O\n0.792365 0.171381 0.886880 O\n0.959482 0.834875 0.612969 O\n0.499961 0.805742 0.027087 O\n0.309377 0.192199 0.472536 O\n0.498424 0.192199 0.972536 O\n0.694296 0.805742 0.527087 O\n",
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"elements": [
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"density": 4.477040590157841,
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"volume": 876.2492855208604,
"volume_molar": 7.329022969800072,
"formula_full": "Ca8 Fe16 Cu8 O40",
"formula_reduced": "CaFe2CuO5",
"formula_anonymous": "ABC2D5",
"energy": -514.61291397,
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"spacegroup": 9
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{
"id": "mp-1173614",
"created_at": "2022-09-04T14:42:51.291828Z",
"structure_string": "Nd20 Mn19 O60\n1.0\n9.455534 0.000000 0.000000\n3.144033 10.601958 0.000000\n3.208373 2.647022 12.289744\nNd Mn O\n20 19 60\ndirect\n0.457971 0.292466 0.818381 Nd\n0.773419 0.978524 0.726084 Nd\n0.858195 0.892541 0.019512 Nd\n0.430439 0.819151 0.874889 Nd\n0.170667 0.581006 0.925132 Nd\n0.257183 0.490828 0.222534 Nd\n0.742817 0.509172 0.777466 Nd\n0.829333 0.418994 0.074868 Nd\n0.569561 0.180849 0.125111 Nd\n0.659793 0.093312 0.419073 Nd\n0.141805 0.107459 0.980488 Nd\n0.226581 0.021476 0.273916 Nd\n0.973664 0.764835 0.333385 Nd\n0.051113 0.681450 0.613349 Nd\n0.542029 0.707534 0.181619 Nd\n0.642892 0.611602 0.478063 Nd\n0.357108 0.388398 0.521937 Nd\n0.948887 0.318550 0.386651 Nd\n0.026336 0.235165 0.666615 Nd\n0.340207 0.906688 0.580927 Nd\n0.099796 0.399508 0.802957 Mn\n0.400580 0.100289 0.696989 Mn\n0.500000 0.000000 0.000000 Mn\n0.800655 0.700004 0.899340 Mn\n0.100072 0.901458 0.797872 Mn\n0.900204 0.600492 0.197043 Mn\n0.500000 0.500000 0.000000 Mn\n0.199345 0.299996 0.100660 Mn\n0.304301 0.194806 0.401398 Mn\n0.800813 0.199365 0.898922 Mn\n0.899928 0.098542 0.202128 Mn\n0.599420 0.899711 0.303011 Mn\n0.695699 0.805194 0.598602 Mn\n0.199187 0.800635 0.101078 Mn\n0.304490 0.702162 0.401951 Mn\n0.601913 0.399402 0.301269 Mn\n0.695510 0.297838 0.598049 Mn\n0.000000 0.000000 0.500000 Mn\n0.398087 0.600598 0.698731 Mn\n0.275962 0.272533 0.706626 O\n0.748542 0.296661 0.757672 O\n0.993200 0.255623 0.858796 O\n0.675384 0.871809 0.906886 O\n0.919593 0.033781 0.826059 O\n0.802556 0.741427 0.722195 O\n0.216951 0.036070 0.717931 O\n0.982099 0.768401 0.878731 O\n0.394327 0.057675 0.876994 O\n0.150743 0.896683 0.958207 O\n0.282653 0.765478 0.772892 O\n0.208587 0.542753 0.741210 O\n0.392747 0.856664 0.058658 O\n0.319235 0.634365 0.025655 O\n0.073641 0.472861 0.106084 O\n0.207952 0.339601 0.923681 O\n0.449469 0.503694 0.841349 O\n0.618748 0.631738 0.920092 O\n0.381252 0.368262 0.079908 O\n0.550531 0.496306 0.158651 O\n0.792048 0.660399 0.076319 O\n0.926359 0.527139 0.893916 O\n0.680765 0.365635 0.974345 O\n0.607253 0.143336 0.941342 O\n0.791413 0.457247 0.258790 O\n0.470920 0.078853 0.309575 O\n0.717347 0.234522 0.227108 O\n0.849257 0.103317 0.041793 O\n0.605673 0.942325 0.123006 O\n0.017901 0.231599 0.121269 O\n0.783049 0.963930 0.282069 O\n0.197444 0.258573 0.277805 O\n0.950305 0.100922 0.360078 O\n0.080407 0.966219 0.173941 O\n0.324616 0.128191 0.093114 O\n0.006800 0.744377 0.141204 O\n0.200785 0.056489 0.454841 O\n0.114295 0.840505 0.427270 O\n0.846859 0.697007 0.516365 O\n0.251458 0.703339 0.242328 O\n0.003992 0.541373 0.315087 O\n0.417546 0.834623 0.320501 O\n0.187883 0.579875 0.467548 O\n0.588326 0.864853 0.478175 O\n0.352266 0.695755 0.555241 O\n0.724038 0.727467 0.293374 O\n0.486807 0.564496 0.372516 O\n0.411406 0.339238 0.341967 O\n0.588594 0.660762 0.658033 O\n0.513193 0.435504 0.627484 O\n0.647734 0.304245 0.444759 O\n0.411674 0.135147 0.521825 O\n0.812117 0.420125 0.532452 O\n0.582454 0.165377 0.679499 O\n0.996008 0.458627 0.684913 O\n0.885705 0.159495 0.572730 O\n0.153141 0.302993 0.483635 O\n0.799215 0.943511 0.545159 O\n0.049695 0.899078 0.639922 O\n0.529080 0.921147 0.690425 O\n",
"nsites": 99,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 6.589022797283999,
"density_atomic": 0.0803563530358827,
"volume": 1232.01210930755,
"volume_molar": 7.494293273004618,
"formula_full": "Nd20 Mn19 O60",
"formula_reduced": "Nd20Mn19O60",
"formula_anonymous": "A19B20C60",
"energy": -858.78878825,
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"energy_above_hull": null,
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"energy_uncorrected": -785.87678825,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:51.229000Z",
"spacegroup": 2
},
{
"id": "mp-1218857",
"created_at": "2022-09-04T14:42:51.294319Z",
"structure_string": "Sr2 Al3 Ge1\n1.0\n2.209941 -3.827730 0.000000\n2.209941 3.827730 0.000000\n0.000000 0.000000 9.628486\nSr Al Ge\n2 3 1\ndirect\n0.333333 0.666667 0.251672 Sr\n0.333333 0.666667 0.748328 Sr\n0.666667 0.333333 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.000000 Ge\n",
"nsites": 6,
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"elements": [
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"Al",
"Ge"
],
"chemical_system": "Al-Ge-Sr",
"density": 3.3519956370096393,
"density_atomic": 0.03683335478551572,
"volume": 162.89583272929102,
"volume_molar": 16.349693898553426,
"formula_full": "Sr2 Al3 Ge1",
"formula_reduced": "Sr2Al3Ge",
"formula_anonymous": "AB2C3",
"energy": -21.24729508,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -21.24729508,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:53.666000Z",
"spacegroup": 187
},
{
"id": "mp-1208826",
"created_at": "2022-09-04T14:42:51.296940Z",
"structure_string": "Sm6 Ga4 Sn6\n1.0\n4.014412 -4.986165 0.000000\n4.014412 4.986165 0.000000\n0.000000 0.000000 10.145522\nSm Ga Sn\n6 4 6\ndirect\n0.636649 0.636649 0.250000 Sm\n0.363351 0.363351 0.750000 Sm\n0.798156 0.201844 0.000000 Sm\n0.201844 0.798156 0.000000 Sm\n0.201844 0.798156 0.500000 Sm\n0.798156 0.201844 0.500000 Sm\n0.315087 0.315087 0.042929 Ga\n0.684913 0.684913 0.957071 Ga\n0.684913 0.684913 0.542929 Ga\n0.315087 0.315087 0.457071 Ga\n0.087078 0.495948 0.250000 Sn\n0.912922 0.504052 0.750000 Sn\n0.495948 0.087078 0.250000 Sn\n0.504052 0.912922 0.750000 Sn\n0.023730 0.023730 0.250000 Sn\n0.976270 0.976270 0.750000 Sn\n",
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"elements": [
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],
"chemical_system": "Ga-Sm-Sn",
"density": 7.740665566713025,
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"volume": 406.15610042401096,
"volume_molar": 15.28705754553806,
"formula_full": "Sm6 Ga4 Sn6",
"formula_reduced": "Sm3Ga2Sn3",
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"updated_at": "2021-11-28T01:35:50.338000Z",
"spacegroup": 63
},
{
"id": "mp-753084",
"created_at": "2022-09-04T14:42:51.310928Z",
"structure_string": "Li3 Mn5 O10\n1.0\n5.259271 0.021450 0.005452\n-0.970676 5.071168 -0.069956\n-1.546832 -2.937651 6.991681\nLi Mn O\n3 5 10\ndirect\n0.217493 0.924125 0.423278 Li\n0.499999 0.499998 0.499998 Li\n0.782508 0.075874 0.576718 Li\n0.109908 0.698798 0.696304 Mn\n0.000001 0.500001 0.000008 Mn\n0.691589 0.876484 0.898415 Mn\n0.308406 0.123517 0.101590 Mn\n0.890095 0.301211 0.303698 Mn\n0.066722 0.077098 0.853768 O\n0.107128 0.313074 0.532962 O\n0.311627 0.723594 0.948929 O\n0.206696 0.475885 0.234593 O\n0.450658 0.856475 0.666138 O\n0.549342 0.143522 0.333859 O\n0.793308 0.524114 0.765409 O\n0.688372 0.276404 0.051070 O\n0.892870 0.686924 0.467033 O\n0.933279 0.922901 0.146231 O\n",
"nsites": 18,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.075406747998639,
"density_atomic": 0.09698377798185209,
"volume": 185.59804922600784,
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"formula_full": "Li3 Mn5 O10",
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"updated_at": "2021-11-28T01:35:53.851000Z",
"spacegroup": 2
}
]
}