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{
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"results": [
{
"id": "mp-1233466",
"created_at": "2022-09-04T14:42:29.337776Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.302889 3.322761 -3.616550\n-5.304704 3.325982 3.615801\n0.246315 -0.000868 7.645605\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.943331 0.057578 0.974021 Ba\n0.237939 0.760820 0.150548 Mg\n0.990443 0.009352 0.514614 Al\n0.504027 0.008031 0.492658 Al\n0.991374 0.495644 0.492477 Al\n0.279763 0.720155 0.857356 P\n0.716562 0.282712 0.112875 P\n0.392736 0.606970 0.544575 H\n0.660484 0.338870 0.620826 H\n0.366295 0.633162 0.093641 O\n0.655905 0.343211 0.882468 O\n0.143637 0.856221 0.809884 O\n0.860085 0.139590 0.225813 O\n0.112930 0.508001 0.767058 O\n0.492184 0.886760 0.767435 O\n0.484741 0.118666 0.194934 O\n0.880668 0.514585 0.194878 O\n0.302639 0.696970 0.451098 O\n0.686207 0.313167 0.520269 O\n0.741820 0.924949 0.587465 O\n0.074779 0.258025 0.587397 O\n0.974125 0.794213 0.409378 O\n0.205313 0.025098 0.409760 O\n",
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"P",
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"O"
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"volume": 275.53352809509346,
"volume_molar": 7.214355175165511,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -162.04078501,
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"spacegroup": 8
},
{
"id": "mp-1233092",
"created_at": "2022-09-04T14:42:28.849224Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.324687 0.083424 1.124654\n0.443911 0.209715 -9.196971\n0.237269 -12.602487 0.285145\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.481225 0.490063 0.488968 Mg\n0.489869 0.501322 0.775331 H\n0.992352 0.994663 0.782634 H\n0.518939 0.498225 0.215293 H\n0.014445 0.003554 0.215144 H\n0.389023 0.729100 0.943561 C\n0.918880 0.190971 0.602811 C\n0.611647 0.262678 0.050284 C\n0.058188 0.810865 0.404862 C\n0.541992 0.741260 0.811132 S\n0.070090 0.226959 0.740406 S\n0.458444 0.257343 0.182478 S\n0.941940 0.773169 0.262044 S\n0.626832 0.591467 0.804589 O\n0.139857 0.075263 0.757701 O\n0.380514 0.409397 0.185338 O\n0.867426 0.921939 0.239288 O\n0.772284 0.860135 0.827461 O\n0.307815 0.337644 0.729527 O\n0.224493 0.140804 0.167891 O\n0.706779 0.657905 0.264591 O\n0.352282 0.746774 0.731419 O\n0.881951 0.253977 0.810187 O\n0.646288 0.252175 0.263084 O\n0.149383 0.751656 0.201391 O\n0.296384 0.850137 0.960235 F\n0.859479 0.317369 0.572855 F\n0.700899 0.139968 0.036444 F\n0.106586 0.684889 0.441558 F\n0.198086 0.602999 0.942480 F\n0.705359 0.078404 0.603300 F\n0.804700 0.387483 0.049645 F\n0.273479 0.922686 0.411748 F\n0.561868 0.725645 0.021423 F\n0.080124 0.153595 0.533962 F\n0.439708 0.264708 0.971719 F\n0.880390 0.849953 0.463883 F\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O-S",
"density": 1.6994900088581946,
"density_atomic": 0.06062616337319109,
"volume": 610.2975669471674,
"volume_molar": 9.933237442273962,
"formula_full": "Mg1 H4 C4 S4 O12 F12",
"formula_reduced": "MgH4C4S4(OF)12",
"formula_anonymous": "AB4C4D4E12F12",
"energy": -209.29382134000005,
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"updated_at": "2021-11-28T01:35:51.677000Z",
"spacegroup": 1
},
{
"id": "mp-1200340",
"created_at": "2022-09-04T14:42:26.962385Z",
"structure_string": "Mo4 H80 C28 N4 Cl4 O24\n1.0\n8.493418 0.000000 0.000000\n0.000000 12.190014 0.000000\n0.000000 0.000000 14.929551\nMo H C N Cl O\n4 80 28 4 4 24\ndirect\n0.751034 0.060076 0.023427 Mo\n0.748966 0.939924 0.523427 Mo\n0.251034 0.439924 0.976573 Mo\n0.248966 0.560076 0.476573 Mo\n0.659502 0.299622 0.986880 H\n0.840498 0.700378 0.486880 H\n0.159502 0.200378 0.013120 H\n0.340498 0.799622 0.513120 H\n0.848347 0.297551 0.985889 H\n0.651653 0.702449 0.485889 H\n0.348347 0.202449 0.014111 H\n0.151653 0.797551 0.514111 H\n0.617949 0.519844 0.807314 H\n0.882051 0.480156 0.307314 H\n0.117949 0.980156 0.192686 H\n0.382051 0.019844 0.692686 H\n0.817826 0.477280 0.803859 H\n0.682174 0.522720 0.303859 H\n0.317826 0.022720 0.196141 H\n0.182174 0.977280 0.696141 H\n0.689750 0.457399 0.655849 H\n0.810250 0.542601 0.155849 H\n0.189750 0.042601 0.344151 H\n0.310250 0.957399 0.844151 H\n0.843070 0.554632 0.646268 H\n0.656930 0.445368 0.146268 H\n0.343070 0.945368 0.353732 H\n0.156930 0.054632 0.853732 H\n0.642051 0.597738 0.650653 H\n0.857949 0.402262 0.150653 H\n0.142051 0.902262 0.349347 H\n0.357949 0.097738 0.849347 H\n0.021424 0.594342 0.810151 H\n0.478576 0.405658 0.310151 H\n0.521424 0.905658 0.189849 H\n0.978576 0.094342 0.689849 H\n0.953705 0.678356 0.720554 H\n0.546295 0.321644 0.220554 H\n0.453705 0.821644 0.279446 H\n0.046295 0.178356 0.779446 H\n0.150292 0.773789 0.809866 H\n0.349708 0.226211 0.309866 H\n0.650292 0.726211 0.190134 H\n0.849708 0.273789 0.690134 H\n0.039180 0.761804 0.909222 H\n0.460820 0.238196 0.409222 H\n0.539180 0.738196 0.090778 H\n0.960820 0.261804 0.590778 H\n0.969659 0.845825 0.819038 H\n0.530341 0.154175 0.319038 H\n0.469659 0.654175 0.180962 H\n0.030341 0.345825 0.680962 H\n0.729578 0.814464 0.825470 H\n0.770422 0.185536 0.325470 H\n0.229578 0.685536 0.174530 H\n0.270422 0.314464 0.674530 H\n0.702538 0.751344 0.719710 H\n0.797462 0.248656 0.219710 H\n0.202538 0.748656 0.280290 H\n0.297462 0.251344 0.780290 H\n0.451084 0.802075 0.786732 H\n0.048916 0.197925 0.286732 H\n0.951084 0.697925 0.213268 H\n0.548916 0.302075 0.713268 H\n0.485122 0.722895 0.884457 H\n0.014878 0.277105 0.384457 H\n0.985122 0.777105 0.115543 H\n0.514878 0.222895 0.615543 H\n0.455404 0.657604 0.778731 H\n0.044596 0.342396 0.278731 H\n0.955404 0.842396 0.221269 H\n0.544596 0.157604 0.721269 H\n0.863086 0.568975 0.940787 H\n0.636914 0.431025 0.440787 H\n0.363086 0.931025 0.059213 H\n0.136914 0.068975 0.559213 H\n0.658907 0.604327 0.938721 H\n0.841093 0.395673 0.438721 H\n0.158907 0.895673 0.061279 H\n0.341093 0.104327 0.561279 H\n0.803015 0.710170 0.953445 H\n0.696985 0.289830 0.453445 H\n0.303015 0.789830 0.046555 H\n0.196985 0.210170 0.546555 H\n0.733929 0.538622 0.778757 C\n0.766071 0.461378 0.278757 C\n0.233929 0.961378 0.221243 C\n0.266071 0.038622 0.721243 C\n0.728131 0.539234 0.677233 C\n0.771869 0.460766 0.177233 C\n0.228131 0.960766 0.322767 C\n0.271869 0.039234 0.822767 C\n0.955455 0.669081 0.793470 C\n0.544545 0.330919 0.293470 C\n0.455455 0.830919 0.206530 C\n0.044545 0.169081 0.706530 C\n0.029967 0.769148 0.836267 C\n0.470033 0.230852 0.336267 C\n0.529967 0.730852 0.163733 C\n0.970033 0.269148 0.663733 C\n0.682846 0.741480 0.791829 C\n0.817154 0.258520 0.291829 C\n0.182846 0.758520 0.208171 C\n0.317154 0.241480 0.708171 C\n0.509283 0.728172 0.812431 C\n0.990717 0.271828 0.312431 C\n0.009283 0.771828 0.187569 C\n0.490717 0.228172 0.687569 C\n0.777441 0.631738 0.920943 C\n0.722559 0.368262 0.420943 C\n0.277441 0.868262 0.079057 C\n0.222559 0.131738 0.579057 C\n0.786048 0.646336 0.821388 N\n0.713952 0.353664 0.321388 N\n0.286048 0.853664 0.178612 N\n0.213952 0.146336 0.678612 N\n0.745461 0.054476 0.861399 Cl\n0.754539 0.945524 0.361399 Cl\n0.245461 0.445524 0.138601 Cl\n0.254539 0.554476 0.638601 Cl\n0.521159 0.097076 0.023197 O\n0.978841 0.902924 0.523197 O\n0.021159 0.402924 0.976803 O\n0.478841 0.597076 0.476803 O\n0.591001 0.101479 0.113376 O\n0.908999 0.898521 0.613376 O\n0.091001 0.398521 0.886624 O\n0.408999 0.601479 0.386624 O\n0.918166 0.099069 0.109309 O\n0.581834 0.900931 0.609309 O\n0.418166 0.400931 0.890691 O\n0.081834 0.599069 0.390691 O\n0.981233 0.093841 0.017627 O\n0.518767 0.906159 0.517627 O\n0.481233 0.406159 0.982373 O\n0.018767 0.593841 0.482373 O\n0.748772 0.919409 0.033411 O\n0.751228 0.080591 0.533411 O\n0.248772 0.580591 0.966589 O\n0.251228 0.419409 0.466589 O\n0.753347 0.255220 0.000139 O\n0.746653 0.744780 0.500139 O\n0.253347 0.244780 0.999861 O\n0.246653 0.755220 0.499861 O\n",
"nsites": 144,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.485206425651182,
"density_atomic": 0.09315990623976186,
"volume": 1545.729335851767,
"volume_molar": 6.4643053037226785,
"formula_full": "Mo4 H80 C28 N4 Cl4 O24",
"formula_reduced": "MoH20C7NClO6",
"formula_anonymous": "ABCD6E7F20",
"energy": -805.5073640100001,
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"updated_at": "2021-11-28T01:35:49.554000Z",
"spacegroup": 19
},
{
"id": "mp-727111",
"created_at": "2022-09-04T14:42:43.138952Z",
"structure_string": "Mn2 H32 C8 N2 O4 F8\n1.0\n2.805888 8.131759 0.000000\n-2.805888 8.131759 0.000000\n0.000000 1.487676 10.768802\nMn H C N O F\n2 32 8 2 4 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.256821 0.210487 0.274979 H\n0.789513 0.743179 0.225021 H\n0.743179 0.789513 0.725021 H\n0.210487 0.256821 0.774979 H\n0.411760 0.016814 0.387767 H\n0.983186 0.588240 0.112233 H\n0.588240 0.983186 0.612233 H\n0.016814 0.411760 0.887767 H\n0.790481 0.395284 0.094829 H\n0.604716 0.209519 0.405171 H\n0.209519 0.604716 0.905171 H\n0.395284 0.790481 0.594829 H\n0.001551 0.196870 0.219735 H\n0.803130 0.998449 0.280265 H\n0.998449 0.803130 0.780265 H\n0.196870 0.001551 0.719735 H\n0.960602 0.079068 0.122288 H\n0.920932 0.039398 0.377712 H\n0.039398 0.920932 0.877712 H\n0.079068 0.960602 0.622288 H\n0.470529 0.707197 0.257984 H\n0.292803 0.529471 0.242016 H\n0.529471 0.292803 0.742016 H\n0.707197 0.470529 0.757984 H\n0.397442 0.614204 0.386577 H\n0.385796 0.602558 0.113423 H\n0.602558 0.385796 0.613423 H\n0.614204 0.397442 0.886577 H\n0.695757 0.481547 0.375846 H\n0.518453 0.304243 0.124154 H\n0.304243 0.518453 0.624154 H\n0.481547 0.695757 0.875846 H\n0.867383 0.247096 0.164876 C\n0.752904 0.132617 0.335124 C\n0.132617 0.752904 0.835124 C\n0.247096 0.867383 0.664876 C\n0.546885 0.553074 0.323579 C\n0.446926 0.453115 0.176421 C\n0.453115 0.446926 0.676421 C\n0.553074 0.546885 0.823579 C\n0.654156 0.345844 0.250000 N\n0.345844 0.654156 0.750000 N\n0.238786 0.182449 0.364553 O\n0.817551 0.761214 0.135447 O\n0.761214 0.817551 0.635447 O\n0.182449 0.238786 0.864553 O\n0.149526 0.574450 0.439480 F\n0.425550 0.850474 0.060520 F\n0.850474 0.425550 0.560520 F\n0.574449 0.149526 0.939480 F\n0.740126 0.740968 0.380815 F\n0.259032 0.259874 0.119185 F\n0.259874 0.259032 0.619185 F\n0.740968 0.740126 0.880815 F\n",
"nsites": 56,
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"elements": [
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"F"
],
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"density_atomic": 0.11395563583977952,
"volume": 491.41931057043496,
"volume_molar": 5.284636179352349,
"formula_full": "Mn2 H32 C8 N2 O4 F8",
"formula_reduced": "MnH16C4N(OF2)2",
"formula_anonymous": "ABC2D4E4F16",
"energy": -303.67003781,
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"updated_at": "2021-11-28T01:35:58.776000Z",
"spacegroup": 15
},
{
"id": "mp-759934",
"created_at": "2022-09-04T14:42:26.222389Z",
"structure_string": "K8 Li4 Mn4 P4 C4 O28\n1.0\n0.110373 7.111280 -5.347970\n0.108005 -7.110310 -5.346761\n-9.873932 -0.001217 -5.241930\nK Li Mn P C O\n8 4 4 4 4 28\ndirect\n0.247314 0.764529 0.737016 K\n0.747473 0.264569 0.737071 K\n0.014601 0.997070 0.736860 K\n0.514625 0.497147 0.736892 K\n0.252584 0.735492 0.262919 K\n0.752599 0.235424 0.262910 K\n0.485460 0.503016 0.263013 K\n0.985299 0.002806 0.263135 K\n0.223154 0.473156 0.995256 Li\n0.723164 0.973123 0.995292 Li\n0.276824 0.026868 0.004752 Li\n0.776863 0.526854 0.004753 Li\n0.178630 0.428467 0.625520 Mn\n0.321710 0.071898 0.374353 Mn\n0.678427 0.928206 0.625643 Mn\n0.821515 0.570988 0.374666 Mn\n0.978136 0.728082 0.577181 P\n0.478041 0.227970 0.577322 P\n0.521900 0.771977 0.422706 P\n0.021859 0.271932 0.422754 P\n0.032201 0.282183 0.931807 C\n0.532248 0.782243 0.931863 C\n0.467799 0.217836 0.068089 C\n0.967742 0.717768 0.068166 C\n0.978316 0.728167 0.947648 O\n0.478418 0.228176 0.947590 O\n0.521607 0.771865 0.052360 O\n0.021631 0.271895 0.052328 O\n0.923799 0.173736 0.909327 O\n0.423836 0.673779 0.909298 O\n0.576182 0.326260 0.090661 O\n0.076179 0.826225 0.090680 O\n0.159997 0.409733 0.832381 O\n0.659993 0.909750 0.832383 O\n0.340003 0.090303 0.167545 O\n0.840014 0.590197 0.167620 O\n0.524479 0.774599 0.561331 O\n0.024595 0.274696 0.561312 O\n0.975346 0.725243 0.438659 O\n0.475535 0.225498 0.438647 O\n0.136254 0.886169 0.546950 O\n0.636139 0.385921 0.547332 O\n0.363750 0.613985 0.452786 O\n0.863712 0.113888 0.452943 O\n0.817935 0.747668 0.659324 O\n0.317821 0.247565 0.659367 O\n0.997495 0.567815 0.659532 O\n0.497274 0.067598 0.659589 O\n0.502620 0.932345 0.340394 O\n0.002500 0.432238 0.340429 O\n0.682080 0.752352 0.340632 O\n0.182078 0.252460 0.340577 O\n",
"nsites": 52,
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"elements": [
"K",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-K-Li-Mn-O-P",
"density": 2.581979126528729,
"density_atomic": 0.06850821755662953,
"volume": 759.033030701993,
"volume_molar": 8.790391831493853,
"formula_full": "K8 Li4 Mn4 P4 C4 O28",
"formula_reduced": "K2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.4273988,
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"updated_at": "2021-11-28T01:35:47.729000Z",
"spacegroup": 11
},
{
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},
{
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"formula_full": "P4 H52 Au2 C18 Cl6 O8",
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},
{
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"structure_string": "Li4 V1 Cr2 Ni3 P6 O24\n1.0\n8.393129 0.000000 0.000000\n3.872496 7.570713 0.000000\n3.989005 2.503213 7.225603\nLi V Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.744420 0.149550 0.355917 Li\n0.284912 0.848579 0.647956 Li\n0.643261 0.287109 0.848592 Li\n0.856290 0.643212 0.301033 Li\n0.853101 0.849828 0.852796 V\n0.009836 0.996953 0.003174 Cr\n0.492578 0.501578 0.499163 Cr\n0.357404 0.355879 0.350274 Ni\n0.142738 0.147904 0.146357 Ni\n0.645001 0.648782 0.652487 Ni\n0.056770 0.743702 0.449184 P\n0.443156 0.047472 0.750777 P\n0.750373 0.441960 0.044034 P\n0.246959 0.549444 0.960299 P\n0.554245 0.959460 0.250291 P\n0.942148 0.245901 0.537842 P\n0.468993 0.897443 0.683297 O\n0.684380 0.467211 0.893988 O\n0.900920 0.672300 0.484901 O\n0.062102 0.906176 0.257904 O\n0.015459 0.811793 0.604684 O\n0.252402 0.590802 0.435118 O\n0.245450 0.074057 0.901140 O\n0.455693 0.236050 0.588620 O\n0.168517 0.401926 0.001337 O\n0.603499 0.427029 0.241442 O\n0.100099 0.760706 0.916583 O\n0.396946 0.019602 0.177990 O\n0.601295 0.991299 0.828083 O\n0.899861 0.240100 0.073446 O\n0.405671 0.563301 0.763987 O\n0.820228 0.602749 0.995081 O\n0.558851 0.761071 0.408189 O\n0.762197 0.916151 0.100530 O\n0.747365 0.411278 0.561350 O\n0.947909 0.181551 0.397716 O\n0.912892 0.099036 0.744977 O\n0.113958 0.295426 0.488581 O\n0.302983 0.529197 0.112598 O\n0.549138 0.103434 0.311284 O\n",
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]
}