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{
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"results": [
{
"id": "mp-1235458",
"created_at": "2022-09-04T14:39:37.256888Z",
"structure_string": "Rb2 Li1 Pr2 W4 O16\n1.0\n4.168691 5.702722 -3.483756\n4.168691 -5.702722 -3.483756\n0.080830 0.000000 -7.514711\nRb Li Pr W O\n2 1 2 4 16\ndirect\n0.786362 0.213638 0.750000 Rb\n0.245586 0.754414 0.250000 Rb\n0.006523 0.993477 0.250000 Li\n0.227702 0.772298 0.750000 Pr\n0.755590 0.244410 0.250000 Pr\n0.288432 0.309519 0.709899 W\n0.708066 0.691387 0.292678 W\n0.690481 0.711568 0.790101 W\n0.308613 0.291934 0.207321 W\n0.352017 0.239312 0.955718 O\n0.644879 0.758215 0.044884 O\n0.760688 0.647983 0.544282 O\n0.241785 0.355121 0.455115 O\n0.624450 0.935798 0.635812 O\n0.381923 0.071440 0.360241 O\n0.064202 0.375550 0.864188 O\n0.928560 0.618077 0.139759 O\n0.419477 0.627362 0.525127 O\n0.576375 0.375611 0.481700 O\n0.372638 0.580523 0.974873 O\n0.624389 0.423625 0.018300 O\n0.209811 0.036499 0.831719 O\n0.790770 0.964487 0.186721 O\n0.963501 0.790189 0.668281 O\n0.035513 0.209230 0.313279 O\n",
"nsites": 25,
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"elements": [
"Rb",
"Li",
"Pr",
"W",
"O"
],
"chemical_system": "Li-O-Pr-Rb-W",
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"density_atomic": 0.07060530305584926,
"volume": 354.0810522436939,
"volume_molar": 8.529303748241754,
"formula_full": "Rb2 Li1 Pr2 W4 O16",
"formula_reduced": "Rb2LiPr2(WO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -208.18925196000004,
"energy_per_atom": -8.3275700784,
"energy_above_hull": null,
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"band_gap": 0.0213,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.903000Z",
"spacegroup": 5
},
{
"id": "mp-767279",
"created_at": "2022-09-04T14:39:39.581650Z",
"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n6.763411 0.000000 0.000000\n0.000000 4.922551 0.000000\n0.000000 0.536152 9.123824\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.981578 0.800402 0.801008 Li\n0.518422 0.800402 0.801008 Li\n0.481578 0.199598 0.198992 Li\n0.018422 0.199598 0.198992 Li\n0.250000 0.261557 0.634207 Dy\n0.750000 0.738443 0.365793 Dy\n0.750000 0.271648 0.594786 P\n0.250000 0.728352 0.405214 P\n0.250000 0.257625 0.935175 C\n0.750000 0.742375 0.064825 C\n0.750000 0.729643 0.926383 O\n0.250000 0.026677 0.870684 O\n0.250000 0.478786 0.846031 O\n0.935513 0.137369 0.665382 O\n0.564487 0.137369 0.665382 O\n0.250000 0.761479 0.575655 O\n0.750000 0.584844 0.609591 O\n0.250000 0.415156 0.390409 O\n0.750000 0.238521 0.424345 O\n0.435513 0.862631 0.334618 O\n0.064487 0.862631 0.334618 O\n0.750000 0.521214 0.153969 O\n0.750000 0.973323 0.129316 O\n0.250000 0.270357 0.073617 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Dy",
"P",
"C",
"O"
],
"chemical_system": "C-Dy-Li-O-P",
"density": 3.622840686210201,
"density_atomic": 0.07900932268848068,
"volume": 303.7616218357878,
"volume_molar": 7.62206351742085,
"formula_full": "Li4 Dy2 P2 C2 O14",
"formula_reduced": "Li2DyPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -182.19412277,
"energy_per_atom": -7.591421782083334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -172.57612277,
"band_gap": 4.784800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.039000Z",
"spacegroup": 11
},
{
"id": "mp-699399",
"created_at": "2022-09-04T14:39:43.698952Z",
"structure_string": "K2 Ba1 Ni1 N6 O12\n1.0\n5.471404 5.770950 0.000000\n-5.471404 5.770950 0.000000\n0.000000 5.630034 5.815493\nK Ba Ni N O\n2 1 1 6 12\ndirect\n0.755156 0.241057 0.503392 K\n0.241057 0.755156 0.503392 K\n0.514087 0.514087 0.991358 Ba\n0.908553 0.908553 0.100927 Ni\n0.775799 0.775799 0.426643 N\n0.785057 0.785057 0.011750 N\n0.830267 0.136158 0.022116 N\n0.136158 0.830267 0.022116 N\n0.233850 0.233850 0.026186 N\n0.226368 0.226368 0.526606 N\n0.830169 0.631735 0.003272 O\n0.827239 0.628837 0.540492 O\n0.628837 0.827239 0.540492 O\n0.631735 0.830169 0.003272 O\n0.200180 0.693468 0.109149 O\n0.693468 0.200180 0.109149 O\n0.204637 0.406500 0.924609 O\n0.406500 0.204637 0.924609 O\n0.394731 0.193102 0.497000 O\n0.193102 0.394731 0.497000 O\n0.097618 0.097618 0.230609 O\n0.096751 0.096751 0.572080 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Ba",
"Ni",
"N",
"O"
],
"chemical_system": "Ba-K-N-Ni-O",
"density": 2.487977912828155,
"density_atomic": 0.059904583459881665,
"volume": 367.250696513623,
"volume_molar": 10.05288813005945,
"formula_full": "K2 Ba1 Ni1 N6 O12",
"formula_reduced": "K2BaNi(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -141.51001509,
"energy_per_atom": -6.432273413181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -130.72501509,
"band_gap": 1.929,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.517000Z",
"spacegroup": 8
},
{
"id": "mp-694958",
"created_at": "2022-09-04T14:39:43.590390Z",
"structure_string": "Na2 Li5 Al7 Si29 O72\n1.0\n9.390027 0.000000 0.000000\n-0.605215 9.437291 0.000000\n-1.770993 -1.585177 28.089505\nNa Li Al Si O\n2 5 7 29 72\ndirect\n0.528314 0.015081 0.040783 Na\n0.530132 0.006916 0.373754 Na\n0.633227 0.617418 0.211361 Li\n0.628735 0.623923 0.542502 Li\n0.371469 0.369520 0.126947 Li\n0.370411 0.373601 0.457965 Li\n0.372584 0.371007 0.793792 Li\n0.397782 0.621808 0.390781 Al\n0.827875 0.372685 0.201903 Al\n0.398163 0.173953 0.208573 Al\n0.627753 0.173766 0.133535 Al\n0.628517 0.177856 0.468228 Al\n0.393588 0.173027 0.541623 Al\n0.397870 0.169898 0.876072 Al\n0.600709 0.822115 0.124032 Si\n0.377656 0.823565 0.198345 Si\n0.600549 0.826013 0.459422 Si\n0.375661 0.823543 0.533645 Si\n0.601478 0.828886 0.792213 Si\n0.377261 0.823061 0.866818 Si\n0.170865 0.619244 0.132796 Si\n0.397392 0.618774 0.056867 Si\n0.825318 0.599692 0.126294 Si\n0.380063 0.598788 0.274537 Si\n0.168491 0.621036 0.467094 Si\n0.823634 0.597111 0.460082 Si\n0.378023 0.598593 0.609669 Si\n0.171150 0.623316 0.799457 Si\n0.402290 0.623373 0.724592 Si\n0.826643 0.604136 0.792347 Si\n0.376018 0.597180 0.942018 Si\n0.172388 0.398935 0.207988 Si\n0.627305 0.398241 0.056834 Si\n0.601730 0.376813 0.277325 Si\n0.622283 0.396115 0.392245 Si\n0.170082 0.399415 0.543358 Si\n0.601539 0.375296 0.610006 Si\n0.828713 0.380920 0.536002 Si\n0.627696 0.401717 0.724598 Si\n0.168512 0.399178 0.875080 Si\n0.601625 0.378678 0.942584 Si\n0.823885 0.378712 0.866569 Si\n0.624464 0.173343 0.799225 Si\n0.383251 0.989106 0.205703 O\n0.379021 0.989260 0.540867 O\n0.373013 0.989076 0.875158 O\n0.235566 0.759609 0.164736 O\n0.498534 0.760791 0.075351 O\n0.524324 0.767155 0.172014 O\n0.755664 0.755101 0.122553 O\n0.387480 0.750843 0.249201 O\n0.233086 0.756812 0.502068 O\n0.503979 0.777306 0.410992 O\n0.522018 0.769561 0.507983 O\n0.752129 0.749012 0.462427 O\n0.386288 0.749445 0.585322 O\n0.234131 0.757949 0.833835 O\n0.503317 0.763611 0.744473 O\n0.244856 0.616477 0.080951 O\n0.519831 0.781852 0.838909 O\n0.755181 0.756809 0.792944 O\n0.381585 0.749975 0.918075 O\n0.998949 0.622428 0.123282 O\n0.380056 0.627821 0.330326 O\n0.233305 0.617687 0.416237 O\n0.995711 0.622872 0.462840 O\n0.999651 0.628151 0.789974 O\n0.377654 0.622002 0.667494 O\n0.248792 0.616734 0.749066 O\n0.525173 0.523063 0.258117 O\n0.769028 0.532279 0.173625 O\n0.764051 0.499873 0.078953 O\n0.242543 0.501726 0.252956 O\n0.225777 0.475281 0.156922 O\n0.475792 0.473998 0.072122 O\n0.371966 0.625021 0.999433 O\n0.526794 0.525890 0.595090 O\n0.773088 0.525081 0.509731 O\n0.766076 0.494368 0.414361 O\n0.238398 0.499911 0.590084 O\n0.217441 0.474518 0.493502 O\n0.480848 0.469547 0.412073 O\n0.517941 0.519237 0.927616 O\n0.783258 0.521294 0.839201 O\n0.764504 0.506146 0.745246 O\n0.231298 0.502760 0.921002 O\n0.213696 0.474615 0.824317 O\n0.476732 0.474312 0.740660 O\n0.756892 0.391265 0.257241 O\n0.615813 0.398331 0.335177 O\n0.007670 0.414036 0.207679 O\n0.756506 0.393444 0.587413 O\n0.999198 0.405905 0.546523 O\n0.630715 0.389013 0.667909 O\n0.615315 0.238438 0.073494 O\n0.230425 0.244511 0.207509 O\n0.470908 0.231265 0.156094 O\n0.754789 0.383627 0.917624 O\n0.996121 0.384021 0.875208 O\n0.634748 0.396127 0.999518 O\n0.502259 0.236224 0.260810 O\n0.781639 0.223858 0.165933 O\n0.627748 0.234186 0.408809 O\n0.225778 0.244838 0.543349 O\n0.471560 0.235842 0.490970 O\n0.502688 0.238113 0.592717 O\n0.780798 0.241017 0.503756 O\n0.627715 0.247143 0.747593 O\n0.235912 0.249584 0.872178 O\n0.477728 0.220737 0.822102 O\n0.507227 0.234716 0.925906 O\n0.765014 0.235983 0.833440 O\n0.606821 0.988520 0.117971 O\n0.626722 0.993879 0.459314 O\n0.627868 0.000963 0.790847 O\n",
"nsites": 115,
"nelements": 5,
"elements": [
"Na",
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-Na-O-Si",
"density": 1.4916296002622482,
"density_atomic": 0.0461997437282188,
"volume": 2489.191296742151,
"volume_molar": 13.035009015259272,
"formula_full": "Na2 Li5 Al7 Si29 O72",
"formula_reduced": "Na2Li5Al7Si29O72",
"formula_anonymous": "A2B5C7D29E72",
"energy": -918.26393732,
"energy_per_atom": -7.9849038027826085,
"energy_above_hull": null,
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"band_gap": 3.24,
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"updated_at": "2021-11-28T01:34:40.635000Z",
"spacegroup": 1
},
{
"id": "mp-1517334",
"created_at": "2022-09-04T14:39:39.136853Z",
"structure_string": "Ba2 Pr2 Eu2 Sb2 O12\n1.0\n6.050754 -0.012355 -0.018263\n-0.016725 6.116054 -0.016463\n-0.031386 -0.028187 8.605385\nBa Pr Eu Sb O\n2 2 2 2 12\ndirect\n0.507676 0.531181 0.249741 Ba\n0.492324 0.468819 0.750259 Ba\n-0.000000 0.500000 -0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.990979 0.040957 0.252034 Eu\n0.009021 0.959043 0.747966 Eu\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.231352 0.190237 0.952692 O\n0.263779 0.698101 0.536418 O\n0.768648 0.809763 0.047308 O\n0.736221 0.301899 0.463582 O\n0.305029 0.735696 0.958463 O\n0.185053 0.226850 0.544184 O\n0.694971 0.264304 0.041537 O\n0.814947 0.773150 0.455816 O\n0.407971 0.991282 0.228683 O\n0.067167 0.466387 0.270266 O\n0.592029 0.008718 0.771317 O\n0.932833 0.533613 0.729734 O\n",
"nsites": 20,
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"Eu",
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],
"chemical_system": "Ba-Eu-O-Pr-Sb",
"density": 6.757466708703049,
"density_atomic": 0.06280438082068626,
"volume": 318.44912311296093,
"volume_molar": 9.588727221424099,
"formula_full": "Ba2 Pr2 Eu2 Sb2 O12",
"formula_reduced": "BaPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -160.93082341,
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"updated_at": "2021-11-28T01:34:35.539000Z",
"spacegroup": 2
},
{
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"structure_string": "Pr8 P12 H20 W4 O36\n1.0\n8.675915 0.000000 0.000000\n0.000000 9.328457 0.000000\n0.000000 5.186392 12.690318\nPr P H W O\n8 12 20 4 36\ndirect\n0.802335 0.919033 0.459689 Pr\n0.197665 0.080967 0.540311 Pr\n0.302335 0.080967 0.040311 Pr\n0.697665 0.919033 0.959689 Pr\n0.940887 0.685680 0.246145 Pr\n0.059113 0.314320 0.753855 Pr\n0.440887 0.314320 0.253855 Pr\n0.559113 0.685680 0.746145 Pr\n0.729623 0.559600 0.053762 P\n0.270377 0.440400 0.946238 P\n0.229623 0.440400 0.446238 P\n0.770377 0.559600 0.553762 P\n0.413648 0.941147 0.326860 P\n0.586352 0.058853 0.673140 P\n0.913648 0.058853 0.173140 P\n0.086352 0.941147 0.826860 P\n0.284533 0.733678 0.078598 P\n0.715467 0.266322 0.921402 P\n0.784533 0.266322 0.421402 P\n0.215467 0.733678 0.578598 P\n0.592603 0.741589 0.227975 H\n0.407397 0.258411 0.772025 H\n0.092603 0.258411 0.272025 H\n0.907397 0.741589 0.727975 H\n0.873971 0.498917 0.027365 H\n0.126029 0.501083 0.972635 H\n0.373971 0.501083 0.472635 H\n0.626029 0.498917 0.527365 H\n0.302004 0.832303 0.325473 H\n0.697996 0.167697 0.674527 H\n0.802004 0.167697 0.174527 H\n0.197996 0.832303 0.825473 H\n0.205921 0.735270 0.988802 H\n0.794079 0.264730 0.011198 H\n0.705921 0.264730 0.511198 H\n0.294079 0.735270 0.488802 H\n0.500460 0.498779 0.322222 H\n0.499540 0.501221 0.677778 H\n0.000460 0.501221 0.177778 H\n0.999540 0.498779 0.822222 H\n0.631248 0.623164 0.358754 W\n0.368752 0.376836 0.641246 W\n0.131248 0.376836 0.141246 W\n0.868752 0.623164 0.858754 W\n0.806734 0.439881 0.354794 O\n0.193266 0.560119 0.645206 O\n0.306734 0.560119 0.145206 O\n0.693266 0.439881 0.854794 O\n0.560789 0.844474 0.379325 O\n0.439211 0.155526 0.620675 O\n0.060789 0.155526 0.120675 O\n0.939211 0.844474 0.879325 O\n0.640513 0.422039 0.125352 O\n0.359487 0.577961 0.874648 O\n0.140513 0.577961 0.374648 O\n0.859487 0.422039 0.625352 O\n0.847385 0.664570 0.446300 O\n0.152615 0.335430 0.553700 O\n0.347385 0.335430 0.053700 O\n0.652615 0.664570 0.946300 O\n0.181827 0.818760 0.132215 O\n0.818173 0.181240 0.867785 O\n0.681827 0.181240 0.367785 O\n0.318173 0.818760 0.632215 O\n0.430241 0.837410 0.038516 O\n0.569759 0.162590 0.961484 O\n0.930241 0.162590 0.461484 O\n0.069759 0.837410 0.538516 O\n0.857428 0.964125 0.108930 O\n0.142572 0.035875 0.891070 O\n0.357428 0.035875 0.391070 O\n0.642572 0.964125 0.608930 O\n0.937141 0.946356 0.289072 O\n0.062859 0.053644 0.710928 O\n0.437141 0.053644 0.210928 O\n0.562859 0.946356 0.789072 O\n0.782023 0.679364 0.099949 O\n0.217977 0.320636 0.900051 O\n0.282023 0.320636 0.400051 O\n0.717977 0.679364 0.599949 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Pr",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-O-P-Pr-W",
"density": 4.576210433100137,
"density_atomic": 0.07789191469570818,
"volume": 1027.0642378291411,
"volume_molar": 7.731406762211505,
"formula_full": "Pr8 P12 H20 W4 O36",
"formula_reduced": "Pr2P3H5WO9",
"formula_anonymous": "AB2C3D5E9",
"energy": -557.8129152399999,
"energy_per_atom": -6.9726614405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.74891524,
"band_gap": 1.5134,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0128778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.598000Z",
"spacegroup": 14
},
{
"id": "mp-1224570",
"created_at": "2022-09-04T14:39:39.382122Z",
"structure_string": "K4 Mn4 P8 H20 O36\n1.0\n0.000000 0.000000 -6.745009\n0.000000 -7.879221 0.000000\n-15.940110 0.000000 0.000000\nK Mn P H O\n4 4 8 20 36\ndirect\n0.375781 0.744658 0.537681 K\n0.124219 0.744658 0.037681 K\n0.624219 0.244658 0.462319 K\n0.875781 0.244658 0.962319 K\n0.058306 0.750317 0.804355 Mn\n0.441694 0.750317 0.304355 Mn\n0.941694 0.250317 0.195645 Mn\n0.558306 0.250317 0.695645 Mn\n0.856852 0.937471 0.635564 P\n0.633450 0.556413 0.132729 P\n0.143148 0.437471 0.364436 P\n0.366550 0.056413 0.867271 P\n0.133450 0.056413 0.367271 P\n0.356852 0.437471 0.864436 P\n0.866550 0.556413 0.632729 P\n0.643148 0.937471 0.135564 P\n0.897510 0.148131 0.766058 H\n0.602659 0.356049 0.264619 H\n0.102490 0.648131 0.233942 H\n0.397341 0.856049 0.735381 H\n0.102659 0.856049 0.235381 H\n0.397510 0.648131 0.733942 H\n0.897341 0.356049 0.764619 H\n0.602490 0.148131 0.266058 H\n0.217828 0.152841 0.603349 H\n0.284773 0.352753 0.100583 H\n0.782172 0.652841 0.396651 H\n0.715227 0.852753 0.899417 H\n0.784773 0.852753 0.399417 H\n0.717828 0.652841 0.896651 H\n0.215227 0.352753 0.600583 H\n0.282172 0.152841 0.103349 H\n0.005316 0.995683 0.511553 H\n0.994684 0.495683 0.488447 H\n0.505316 0.495683 0.988447 H\n0.494684 0.995683 0.011553 H\n0.780729 0.748509 0.612145 O\n0.719271 0.748509 0.112145 O\n0.219271 0.248509 0.387855 O\n0.280729 0.248509 0.887855 O\n0.825639 0.252295 0.783977 O\n0.674361 0.252295 0.283977 O\n0.174361 0.752295 0.216023 O\n0.325639 0.752295 0.716023 O\n0.684645 0.052395 0.612469 O\n0.811331 0.444041 0.112900 O\n0.315355 0.552395 0.387531 O\n0.188669 0.944041 0.887100 O\n0.311331 0.944041 0.387100 O\n0.184645 0.552395 0.887531 O\n0.688669 0.444041 0.612900 O\n0.815355 0.052395 0.112469 O\n0.305376 0.253313 0.604060 O\n0.194624 0.253313 0.104060 O\n0.694624 0.753313 0.395940 O\n0.805376 0.753313 0.895940 O\n0.926223 0.943889 0.725814 O\n0.566925 0.554376 0.224138 O\n0.073777 0.443889 0.274186 O\n0.433075 0.054376 0.775862 O\n0.066925 0.054376 0.275862 O\n0.426223 0.443889 0.774186 O\n0.933075 0.554376 0.724138 O\n0.573777 0.943889 0.225814 O\n0.042564 0.972801 0.576872 O\n0.457835 0.526065 0.071989 O\n0.957436 0.472801 0.423128 O\n0.542165 0.026065 0.928011 O\n0.957835 0.026065 0.428011 O\n0.542564 0.472801 0.923128 O\n0.042165 0.526065 0.571989 O\n0.457436 0.972801 0.076872 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"K",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-K-Mn-O-P",
"density": 2.3915401095277757,
"density_atomic": 0.08499147511416118,
"volume": 847.1437859301661,
"volume_molar": 7.085582115042733,
"formula_full": "K4 Mn4 P8 H20 O36",
"formula_reduced": "KMnP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -480.45993259,
"energy_per_atom": -6.673054619305556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -449.05593259,
"band_gap": 3.765,
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"is_magnetic": true,
"total_magnetization": 19.9995459,
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"updated_at": "2021-11-28T01:34:27.903000Z",
"spacegroup": 33
}
]
}