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{
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"results": [
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
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"elements": [
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],
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"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
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"energy": -224.29722887000003,
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"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-1199897",
"created_at": "2022-09-04T14:45:16.308580Z",
"structure_string": "Ca2 Co2 B2 P4 H10 O22\n1.0\n6.568902 0.013414 0.761576\n1.810662 7.215413 2.832862\n-0.112146 -0.013453 8.922593\nCa Co B P H O\n2 2 2 4 10 22\ndirect\n0.913146 0.450813 0.840540 Ca\n0.086854 0.549187 0.159460 Ca\n0.673248 0.325375 0.596727 Co\n0.326752 0.674625 0.403273 Co\n0.538855 0.980667 0.209328 B\n0.461145 0.019333 0.790672 B\n0.437972 0.286322 0.935715 P\n0.562028 0.713678 0.064285 P\n0.797034 0.737094 0.450968 P\n0.202966 0.262906 0.549032 P\n0.734409 0.949387 0.678395 H\n0.265591 0.050613 0.321605 H\n0.709508 0.148649 0.379597 H\n0.290492 0.851351 0.620403 H\n0.911524 0.227381 0.378491 H\n0.088476 0.772619 0.621509 H\n0.840398 0.131053 0.108412 H\n0.159602 0.868947 0.891588 H\n0.091166 0.075808 0.111823 H\n0.908834 0.924192 0.888177 H\n0.239493 0.427990 0.955322 O\n0.760507 0.572010 0.044678 O\n0.604870 0.366339 0.821458 O\n0.395130 0.633661 0.178542 O\n0.636044 0.851145 0.123358 O\n0.363956 0.148855 0.876642 O\n0.543248 0.172267 0.105482 O\n0.456752 0.827733 0.894518 O\n0.839842 0.743161 0.615599 O\n0.160158 0.256839 0.384401 O\n0.003560 0.685551 0.360744 O\n0.996440 0.314449 0.639256 O\n0.650011 0.609568 0.463963 O\n0.349989 0.390432 0.536037 O\n0.673254 0.943157 0.348191 O\n0.326746 0.056843 0.651809 O\n0.673886 0.037968 0.736457 O\n0.326114 0.962032 0.263543 O\n0.758708 0.243896 0.402061 O\n0.241292 0.756104 0.597939 O\n0.966334 0.174549 0.065357 O\n0.033666 0.825451 0.934643 O\n",
"nsites": 42,
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"elements": [
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"Co",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ca-Co-H-O-P",
"density": 2.7664485780429953,
"density_atomic": 0.09916553351256406,
"volume": 423.5342513906678,
"volume_molar": 6.072816377513874,
"formula_full": "Ca2 Co2 B2 P4 H10 O22",
"formula_reduced": "CaCoBP2H5O11",
"formula_anonymous": "ABCD2E5F11",
"energy": -289.77859683,
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"updated_at": "2021-11-28T01:36:59.160000Z",
"spacegroup": 2
},
{
"id": "mp-776043",
"created_at": "2022-09-04T14:45:12.083140Z",
"structure_string": "Na1 Li3 Ti2 Cr2 P6 O24\n1.0\n7.808131 -4.238135 0.000000\n7.808131 4.238135 0.000000\n5.507736 0.000000 6.970907\nNa Li Ti Cr P O\n1 3 2 2 6 24\ndirect\n0.005777 0.005777 0.005777 Na\n0.275045 0.906098 0.653012 Li\n0.653012 0.275045 0.906098 Li\n0.906098 0.653012 0.275045 Li\n0.358434 0.358434 0.358434 Ti\n0.144225 0.144225 0.144225 Ti\n0.854391 0.854391 0.854391 Cr\n0.649674 0.649674 0.649674 Cr\n0.246108 0.538396 0.968988 P\n0.033651 0.754378 0.460079 P\n0.460079 0.033651 0.754378 P\n0.538396 0.968988 0.246108 P\n0.968988 0.246108 0.538396 P\n0.754378 0.460079 0.033651 P\n0.464312 0.850364 0.765860 O\n0.765860 0.464312 0.850364 O\n0.190289 0.383820 0.000975 O\n0.114391 0.745874 0.883385 O\n0.850364 0.765860 0.464312 O\n0.259256 0.108082 0.897997 O\n0.004271 0.800757 0.616639 O\n0.454562 0.511560 0.827144 O\n0.186526 0.548901 0.470612 O\n0.616639 0.004271 0.800757 O\n0.108082 0.897997 0.259256 O\n0.470612 0.186526 0.548901 O\n0.511560 0.827144 0.454562 O\n0.883385 0.114391 0.745874 O\n0.383820 0.000975 0.190289 O\n0.827144 0.454562 0.511560 O\n0.548901 0.470612 0.186526 O\n0.000975 0.190289 0.383820 O\n0.745874 0.883385 0.114391 O\n0.168452 0.210217 0.523184 O\n0.897997 0.259256 0.108082 O\n0.800757 0.616639 0.004271 O\n0.210217 0.523184 0.168452 O\n0.523184 0.168452 0.210217 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
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"Li",
"Ti",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Na-O-P-Ti",
"density": 2.927484195549238,
"density_atomic": 0.08236494915587703,
"volume": 461.36129979373106,
"volume_molar": 7.311533390985282,
"formula_full": "Na1 Li3 Ti2 Cr2 P6 O24",
"formula_reduced": "NaLi3Ti2Cr2(PO4)6",
"formula_anonymous": "AB2C2D3E6F24",
"energy": -300.39978696,
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"updated_at": "2021-11-28T01:36:54.136000Z",
"spacegroup": 146
},
{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.656530411504891,
"density_atomic": 0.04658693684057676,
"volume": 965.9360123631361,
"volume_molar": 12.926672514675348,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.03451239,
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"updated_at": "2021-11-28T01:34:57.469000Z",
"spacegroup": 1
},
{
"id": "mp-1203606",
"created_at": "2022-09-04T14:45:10.545495Z",
"structure_string": "Pu2 H48 C16 N4 Cl8 O4\n1.0\n9.620347 0.000000 0.000000\n0.000000 9.620347 0.000000\n0.000000 0.000000 12.294373\nPu H C N Cl O\n2 48 16 4 8 4\ndirect\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Pu\n0.475128 0.153206 0.128671 H\n0.524872 0.846794 0.128671 H\n0.024872 0.653206 0.628671 H\n0.975128 0.346794 0.628671 H\n0.524872 0.846794 0.871329 H\n0.475128 0.153206 0.871329 H\n0.975128 0.346794 0.371329 H\n0.024872 0.653206 0.371329 H\n0.153206 0.475128 0.128671 H\n0.846794 0.524872 0.128671 H\n0.653206 0.024872 0.628671 H\n0.346794 0.975128 0.628671 H\n0.846794 0.524872 0.871329 H\n0.153206 0.475128 0.871329 H\n0.346794 0.975128 0.371329 H\n0.653206 0.024872 0.371329 H\n0.600080 0.194105 0.232512 H\n0.399920 0.805895 0.232512 H\n0.899920 0.694105 0.732512 H\n0.100080 0.305895 0.732512 H\n0.399920 0.805895 0.767488 H\n0.600080 0.194105 0.767488 H\n0.100080 0.305895 0.267488 H\n0.899920 0.694105 0.267488 H\n0.194105 0.600080 0.232512 H\n0.805895 0.399920 0.232512 H\n0.694105 0.899920 0.732512 H\n0.305895 0.100080 0.732512 H\n0.805895 0.399920 0.767488 H\n0.194105 0.600080 0.767488 H\n0.305895 0.100080 0.267488 H\n0.694105 0.899920 0.267488 H\n0.642251 0.067829 0.129355 H\n0.357749 0.932171 0.129355 H\n0.857749 0.567829 0.629355 H\n0.142251 0.432171 0.629355 H\n0.357749 0.932171 0.870645 H\n0.642251 0.067829 0.870645 H\n0.142251 0.432171 0.370645 H\n0.857749 0.567829 0.370645 H\n0.067829 0.642251 0.129355 H\n0.932171 0.357749 0.129355 H\n0.567829 0.857749 0.629355 H\n0.432171 0.142251 0.629355 H\n0.932171 0.357749 0.870645 H\n0.067829 0.642251 0.870645 H\n0.432171 0.142251 0.370645 H\n0.567829 0.857749 0.370645 H\n0.559425 0.112674 0.179290 C\n0.440575 0.887326 0.179290 C\n0.940575 0.612674 0.679290 C\n0.059425 0.387326 0.679290 C\n0.440575 0.887326 0.820710 C\n0.559425 0.112674 0.820710 C\n0.059425 0.387326 0.320710 C\n0.940575 0.612674 0.320710 C\n0.112674 0.559425 0.179290 C\n0.887326 0.440575 0.179290 C\n0.612674 0.940575 0.679290 C\n0.387326 0.059425 0.679290 C\n0.887326 0.440575 0.820710 C\n0.112674 0.559425 0.820710 C\n0.387326 0.059425 0.320710 C\n0.612674 0.940575 0.320710 C\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.500000 0.500000 0.285262 Cl\n0.000000 0.000000 0.785262 Cl\n0.500000 0.500000 0.714738 Cl\n0.000000 0.000000 0.214738 Cl\n0.696504 0.303495 0.500000 Cl\n0.303495 0.696504 0.500000 Cl\n0.803496 0.803496 0.000000 Cl\n0.196504 0.196504 0.000000 Cl\n0.368142 0.368142 0.500000 O\n0.631858 0.631858 0.500000 O\n0.131858 0.868142 0.000000 O\n0.868142 0.131858 0.000000 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Pu",
"density": 1.6522838768878614,
"density_atomic": 0.07206526586681,
"volume": 1137.857454818126,
"volume_molar": 8.356509460646457,
"formula_full": "Pu2 H48 C16 N4 Cl8 O4",
"formula_reduced": "PuH24C8N2(Cl2O)2",
"formula_anonymous": "AB2C2D4E8F24",
"energy": -454.2952781,
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"updated_at": "2021-11-28T01:36:50.387000Z",
"spacegroup": 136
},
{
"id": "mp-1234442",
"created_at": "2022-09-04T14:45:05.134912Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.274250 0.324738 0.225128\n4.326952 -7.559707 -0.007923\n4.331806 -2.536452 -7.133952\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.747383 0.747548 0.752532 Mg\n0.087232 0.636765 0.640366 V\n0.402624 0.871014 0.866483 V\n0.974437 0.345501 0.340318 V\n0.533110 0.151594 0.159869 Co\n0.939193 0.021276 0.018448 Sn\n0.550459 0.485153 0.480512 Sn\n0.253476 0.251396 0.537005 P\n0.253202 0.960683 0.248882 P\n0.256977 0.534016 0.958702 P\n0.754679 0.454868 0.047958 P\n0.750586 0.046289 0.745253 P\n0.753328 0.744947 0.456496 P\n0.086555 0.126694 0.293831 O\n0.083270 0.504365 0.120192 O\n0.082475 0.300142 0.496482 O\n0.259564 0.065172 0.704141 O\n0.409612 0.245436 0.368526 O\n0.228485 0.403340 0.597028 O\n0.259247 0.977301 0.060067 O\n0.219875 0.777083 0.397564 O\n0.597745 0.629373 0.010636 O\n0.228292 0.600345 0.771184 O\n0.735574 0.278851 0.066903 O\n0.593515 0.005203 0.767127 O\n0.413444 0.970169 0.245310 O\n0.279572 0.693633 0.968071 O\n0.778682 0.421675 0.229010 O\n0.406620 0.358458 0.977303 O\n0.771995 0.228146 0.573994 O\n0.732817 0.064607 0.920628 O\n0.774836 0.574193 0.422947 O\n0.595468 0.767887 0.629247 O\n0.737765 0.920807 0.280398 O\n0.909027 0.706498 0.508268 O\n0.909972 0.502923 0.877505 O\n0.906050 0.876656 0.710814 O\n",
"nsites": 37,
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"elements": [
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"Sn",
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],
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"density": 3.364690673203423,
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"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
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"energy": -287.06636012,
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"spacegroup": 1
},
{
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"id": "mp-771006",
"created_at": "2022-09-04T14:40:26.864963Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.107872 -0.026997 5.177763\n8.927833 6.845036 0.204964\n-8.586822 6.388039 -0.275018\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.757490 0.154306 0.071054 Na\n0.757599 0.654120 0.570781 Na\n0.257576 0.382048 0.123433 Na\n0.257318 0.881969 0.623731 Na\n0.749775 0.620891 0.877262 Na\n0.748331 0.120883 0.377702 Na\n0.229328 0.164876 0.873791 Li\n0.230762 0.664723 0.373655 Li\n0.765092 0.839168 0.123766 Li\n0.762316 0.339839 0.624014 Li\n0.245763 0.855890 0.945084 Li\n0.244499 0.355640 0.444897 Li\n0.784597 0.052073 0.705549 Fe\n0.217770 0.445563 0.789795 Fe\n0.786025 0.551825 0.205765 Fe\n0.218182 0.945485 0.289857 Fe\n0.715072 0.330938 0.911388 P\n0.715392 0.830845 0.411163 P\n0.291781 0.668464 0.083003 P\n0.289774 0.168522 0.582971 P\n0.711827 0.402467 0.362847 C\n0.713083 0.902477 0.862817 C\n0.280349 0.594499 0.641450 C\n0.280322 0.094659 0.141567 C\n0.296809 0.167513 0.066947 O\n0.297011 0.667401 0.566980 O\n0.954803 0.414341 0.343702 O\n0.955971 0.913924 0.843273 O\n0.536797 0.460196 0.308093 O\n0.537935 0.960495 0.808361 O\n0.827494 0.195791 0.875879 O\n0.828169 0.695719 0.375750 O\n0.794330 0.387569 0.057418 O\n0.794578 0.887517 0.557167 O\n0.413502 0.328748 0.895549 O\n0.413867 0.828510 0.395337 O\n0.177648 0.599009 0.173746 O\n0.175983 0.098829 0.673597 O\n0.823452 0.404218 0.823265 O\n0.823640 0.904072 0.322988 O\n0.592512 0.670691 0.102746 O\n0.590490 0.170948 0.602889 O\n0.216329 0.607961 0.938437 O\n0.214210 0.108102 0.438394 O\n0.181424 0.804779 0.111885 O\n0.179289 0.304804 0.611906 O\n0.487076 0.547312 0.684677 O\n0.487219 0.048337 0.185550 O\n0.056649 0.565227 0.673734 O\n0.056715 0.064624 0.173122 O\n0.638601 0.835650 0.935662 O\n0.637481 0.335536 0.435607 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.834371791230522,
"density_atomic": 0.08677287191098108,
"volume": 599.2656328506215,
"volume_molar": 6.940119218571006,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.34111777,
"energy_per_atom": -7.1219445724999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.08111777,
"band_gap": 3.3760000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0195545,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.121000Z",
"spacegroup": 1
}
]
}