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{
"id": "mp-1219678",
"created_at": "2022-09-04T14:47:00.301494Z",
"structure_string": "Pr2 Al2 Zn2\n1.0\n2.319030 5.346150 0.000000\n-2.319030 5.346150 0.000000\n0.000000 5.229372 5.470593\nPr Al Zn\n2 2 2\ndirect\n0.535434 0.535434 0.211303 Pr\n0.464566 0.464566 0.788697 Pr\n0.162700 0.162700 0.391224 Al\n0.837300 0.837300 0.608776 Al\n0.836144 0.836144 0.218719 Zn\n0.163856 0.163856 0.781281 Zn\n",
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{
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"structure_string": "Ba3 Th1\n1.0\n5.789461 0.000000 0.000000\n0.000000 5.789461 0.000000\n0.000000 0.000000 5.789461\nBa Th\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Th\n",
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{
"id": "mp-541193",
"created_at": "2022-09-04T14:47:00.306580Z",
"structure_string": "Hg28 Cl8 O12\n1.0\n6.636811 0.000000 0.000000\n0.000000 11.970662 0.000000\n0.000000 0.000000 14.860166\nHg Cl O\n28 8 12\ndirect\n0.467773 0.116372 0.579283 Hg\n0.467773 0.383628 0.420717 Hg\n0.532227 0.616372 0.920717 Hg\n0.532227 0.883628 0.079283 Hg\n0.532227 0.883628 0.420717 Hg\n0.532227 0.616372 0.579283 Hg\n0.467773 0.383628 0.079283 Hg\n0.467773 0.116372 0.920717 Hg\n0.680939 0.290122 0.629797 Hg\n0.680939 0.209878 0.370203 Hg\n0.319061 0.790122 0.870203 Hg\n0.319061 0.709878 0.129797 Hg\n0.319061 0.709878 0.370203 Hg\n0.319061 0.790122 0.629797 Hg\n0.680939 0.209878 0.129797 Hg\n0.680939 0.290122 0.870203 Hg\n0.133994 0.036200 0.750000 Hg\n0.133994 0.463800 0.250000 Hg\n0.866006 0.536200 0.750000 Hg\n0.866006 0.963800 0.250000 Hg\n0.161896 0.245370 0.250000 Hg\n0.161896 0.254630 0.750000 Hg\n0.838104 0.745370 0.250000 Hg\n0.838104 0.754630 0.750000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Hg\n0.075157 0.250000 0.500000 Cl\n0.924843 0.750000 0.000000 Cl\n0.924843 0.750000 0.500000 Cl\n0.075157 0.250000 0.000000 Cl\n0.333234 0.442848 0.750000 Cl\n0.333234 0.057152 0.250000 Cl\n0.666766 0.942848 0.750000 Cl\n0.666766 0.557152 0.250000 Cl\n0.855655 0.358430 0.750000 O\n0.855655 0.141570 0.250000 O\n0.144345 0.858430 0.750000 O\n0.144345 0.641570 0.250000 O\n0.283732 0.969605 0.552702 O\n0.283732 0.530395 0.447298 O\n0.716268 0.469605 0.947298 O\n0.716268 0.030395 0.052702 O\n0.716268 0.030395 0.447298 O\n0.716268 0.469605 0.552702 O\n0.283732 0.530395 0.052702 O\n0.283732 0.969605 0.947298 O\n",
"nsites": 48,
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],
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"density": 8.56874985878238,
"density_atomic": 0.040657433277322526,
"volume": 1180.595923815312,
"volume_molar": 14.811905903954262,
"formula_full": "Hg28 Cl8 O12",
"formula_reduced": "Hg7Cl2O3",
"formula_anonymous": "A2B3C7",
"energy": -112.14494245,
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"spacegroup": 57
},
{
"id": "mp-1234340",
"created_at": "2022-09-04T14:47:00.313153Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.236438 0.329731 0.219639\n4.305108 -7.543416 0.008479\n4.315373 -2.512412 -7.048205\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.253154 0.246823 0.245977 Mg\n0.050111 0.648868 0.648544 V\n0.449974 0.852086 0.848150 V\n0.909317 0.363866 0.364564 V\n0.578553 0.143782 0.137825 Co\n0.961698 0.016245 0.014985 Sn\n0.466905 0.502506 0.517843 Sn\n0.252833 0.245166 0.546403 P\n0.257529 0.949554 0.245239 P\n0.251511 0.548645 0.953118 P\n0.753049 0.466641 0.034075 P\n0.753277 0.034725 0.748544 P\n0.751603 0.748971 0.464601 P\n0.097714 0.123191 0.265671 O\n0.091083 0.504956 0.129249 O\n0.092499 0.273487 0.503466 O\n0.282608 0.060967 0.712353 O\n0.403812 0.242141 0.362112 O\n0.229435 0.407778 0.592152 O\n0.296866 0.928916 0.060056 O\n0.231700 0.765455 0.408966 O\n0.590045 0.627890 0.999568 O\n0.226736 0.592762 0.767683 O\n0.747514 0.285395 0.041211 O\n0.583982 0.011690 0.781392 O\n0.407201 0.987131 0.241943 O\n0.283060 0.715246 0.936292 O\n0.753786 0.431291 0.229423 O\n0.402023 0.365495 0.986026 O\n0.755793 0.232828 0.594162 O\n0.751771 0.035468 0.930810 O\n0.740911 0.595231 0.432858 O\n0.587093 0.790924 0.631006 O\n0.748629 0.931164 0.287535 O\n0.918602 0.685162 0.504157 O\n0.922001 0.498972 0.886409 O\n0.915621 0.888587 0.687822 O\n",
"nsites": 37,
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"elements": [
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"Sn",
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],
"chemical_system": "Co-Mg-O-P-Sn-V",
"density": 3.423378804579983,
"density_atomic": 0.07311287351854157,
"volume": 506.066828171057,
"volume_molar": 8.236772089764429,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -287.64782204,
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"updated_at": "2021-11-28T01:37:48.025000Z",
"spacegroup": 1
},
{
"id": "mp-31138",
"created_at": "2022-09-04T14:47:00.320619Z",
"structure_string": "Mn2 Pd6\n1.0\n-1.969702 1.969702 7.857002\n1.969702 -1.969702 7.857002\n1.969702 1.969702 -7.857002\nMn Pd\n2 6\ndirect\n0.124437 0.124437 0.000000 Mn\n0.875563 0.875563 0.000000 Mn\n0.374585 0.374585 0.000000 Pd\n0.625415 0.625415 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 8,
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"elements": [
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"density": 10.192077105194413,
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"volume": 121.93205878537987,
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"formula_full": "Mn2 Pd6",
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"formula_anonymous": "AB3",
"energy": -51.23482671,
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"updated_at": "2021-11-28T01:37:51.348000Z",
"spacegroup": 139
},
{
"id": "mp-1224371",
"created_at": "2022-09-04T14:47:00.322003Z",
"structure_string": "Ge2 As2 Au2\n1.0\n-3.013708 -3.177096 2.293608\n-3.013708 3.177096 2.293608\n-5.837637 0.000000 -2.661811\nGe As Au\n2 2 2\ndirect\n0.933782 0.192974 0.330062 Ge\n0.307026 0.566218 0.169938 Ge\n0.063988 0.808200 0.663862 As\n0.691800 0.436012 0.836138 As\n0.503259 0.499855 0.497064 Au\n0.000145 0.996741 0.002936 Au\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.41013669893859,
"density_atomic": 0.04410120703020291,
"volume": 136.05069802037102,
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"formula_full": "Ge2 As2 Au2",
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"spacegroup": 5
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{
"id": "mp-760502",
"created_at": "2022-09-04T14:47:00.322967Z",
"structure_string": "Li4 H8 Cl4 O4\n1.0\n3.834853 -3.923879 0.000000\n3.834853 3.923879 0.000000\n0.000000 0.000000 7.708259\nLi H Cl O\n4 8 4 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.820269 0.179731 0.750000 Li\n0.179731 0.820269 0.250000 Li\n0.710819 0.087804 0.069736 H\n0.710819 0.087804 0.430264 H\n0.087804 0.710819 0.569736 H\n0.087804 0.710819 0.930264 H\n0.912196 0.289181 0.069736 H\n0.289181 0.912196 0.569736 H\n0.912196 0.289181 0.430264 H\n0.289181 0.912196 0.930264 H\n0.226607 0.285914 0.250000 Cl\n0.285914 0.226607 0.750000 Cl\n0.773393 0.714086 0.750000 Cl\n0.714086 0.773393 0.250000 Cl\n0.239007 0.760993 0.506317 O\n0.760993 0.239007 0.006317 O\n0.760993 0.239007 0.493683 O\n0.239007 0.760993 0.993683 O\n",
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{
"id": "mp-763029",
"created_at": "2022-09-04T14:47:00.323726Z",
"structure_string": "Fe6 O6 F6\n1.0\n4.676375 0.000000 0.000000\n0.171173 5.625756 0.000000\n0.175811 0.621074 7.861672\nFe O F\n6 6 6\ndirect\n0.500000 0.500000 0.000000 Fe\n0.476042 0.176369 0.355398 Fe\n0.523958 0.823631 0.644602 Fe\n0.022702 0.341946 0.689924 Fe\n0.977298 0.658054 0.310076 Fe\n0.000000 0.000000 0.000000 Fe\n0.805748 0.712213 0.088650 O\n0.690761 0.535146 0.765395 O\n0.702025 0.874107 0.424480 O\n0.297975 0.125893 0.575520 O\n0.309239 0.464854 0.234605 O\n0.194252 0.287787 0.911350 O\n0.807919 0.368608 0.439184 F\n0.796799 0.035206 0.773801 F\n0.701962 0.200899 0.111771 F\n0.298038 0.799101 0.888229 F\n0.203201 0.964794 0.226199 F\n0.192081 0.631392 0.560816 F\n",
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"elements": [
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{
"id": "mp-676319",
"created_at": "2022-09-04T14:47:00.327156Z",
"structure_string": "Dy4 Zr4 O14\n1.0\n3.612789 0.000000 0.000000\n0.000000 7.530040 0.000000\n0.000000 0.000000 10.652127\nDy Zr O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Dy\n0.000000 0.750000 0.225337 Dy\n0.500000 0.500000 0.500000 Dy\n0.000000 0.250000 0.774663 Dy\n0.000000 0.750000 0.755170 Zr\n0.000000 0.250000 0.244830 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.750000 0.620783 O\n0.000000 0.957063 0.370160 O\n0.500000 0.250000 0.132624 O\n0.500000 0.750000 0.110328 O\n0.000000 0.519553 0.881495 O\n0.000000 0.980447 0.881495 O\n0.000000 0.019553 0.118505 O\n0.500000 0.250000 0.889672 O\n0.000000 0.542937 0.370160 O\n0.000000 0.042937 0.629840 O\n0.000000 0.457063 0.629840 O\n0.500000 0.250000 0.379217 O\n0.000000 0.480447 0.118505 O\n0.500000 0.750000 0.867376 O\n",
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"elements": [
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{
"id": "mp-1080630",
"created_at": "2022-09-04T14:47:00.329475Z",
"structure_string": "Ce16 Se32\n1.0\n-9.344283 9.344283 4.398653\n9.344283 -9.344283 4.398653\n9.344283 9.344283 -4.398653\nCe Se\n16 32\ndirect\n0.505970 0.505421 0.752473 Ce\n0.752948 0.753497 0.247527 Ce\n0.003497 0.255970 0.500549 Ce\n0.755421 0.502948 0.499451 Ce\n0.744030 0.244579 0.747527 Ce\n0.497052 0.996503 0.252473 Ce\n0.246503 0.494030 0.999451 Ce\n0.494579 0.247052 0.000549 Ce\n0.995996 0.998148 0.747292 Ce\n0.250856 0.248704 0.252708 Ce\n0.498704 0.745996 0.497848 Ce\n0.248148 0.000856 0.502152 Ce\n0.254004 0.751852 0.752708 Ce\n0.999144 0.501296 0.247292 Ce\n0.751296 0.004004 0.002152 Ce\n0.001852 0.749144 0.997848 Ce\n0.149043 0.999466 0.904194 Se\n0.095272 0.244849 0.095806 Se\n0.494849 0.899043 0.649577 Se\n0.249466 0.845272 0.350423 Se\n0.100957 0.750534 0.595806 Se\n0.154728 0.505151 0.404194 Se\n0.755151 0.850957 0.850423 Se\n0.000534 0.904728 0.149577 Se\n0.653926 0.498498 0.903404 Se\n0.595094 0.750522 0.096596 Se\n0.000522 0.403926 0.655428 Se\n0.748498 0.345094 0.344572 Se\n0.596074 0.251502 0.596596 Se\n0.654906 0.999478 0.403404 Se\n0.249478 0.346074 0.844572 Se\n0.501502 0.404906 0.155428 Se\n0.846196 0.003027 0.596199 Se\n0.406829 0.249997 0.403801 Se\n0.499997 0.596196 0.343169 Se\n0.253027 0.156829 0.656831 Se\n0.403804 0.746973 0.903801 Se\n0.843171 0.500003 0.096199 Se\n0.750003 0.153804 0.156831 Se\n0.996973 0.593171 0.843169 Se\n0.348306 0.496804 0.593521 Se\n0.903283 0.754785 0.406479 Se\n0.004785 0.098306 0.351502 Se\n0.746804 0.653283 0.648498 Se\n0.901694 0.253196 0.906479 Se\n0.346717 0.995215 0.093521 Se\n0.245215 0.651694 0.148498 Se\n0.503196 0.096717 0.851502 Se\n",
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"updated_at": "2021-11-28T01:37:50.416000Z",
"spacegroup": 88
},
{
"id": "mp-1196218",
"created_at": "2022-09-04T14:47:00.335861Z",
"structure_string": "Zr12 Re12 Si24\n1.0\n0.000000 0.000000 -8.098535\n0.000000 -9.334211 0.000000\n-10.100669 0.000000 0.000000\nZr Re Si\n12 12 24\ndirect\n0.748560 0.826774 0.046334 Zr\n0.748560 0.173226 0.953666 Zr\n0.251440 0.673226 0.546334 Zr\n0.251440 0.326774 0.453666 Zr\n0.251440 0.173226 0.953666 Zr\n0.251440 0.826774 0.046334 Zr\n0.748560 0.326774 0.453666 Zr\n0.748560 0.673226 0.546334 Zr\n0.500000 0.831433 0.319576 Zr\n0.500000 0.168567 0.680424 Zr\n0.500000 0.668567 0.819576 Zr\n0.500000 0.331433 0.180424 Zr\n0.750027 0.585514 0.257802 Re\n0.750027 0.414486 0.742198 Re\n0.249973 0.914486 0.757802 Re\n0.249973 0.085514 0.242198 Re\n0.249973 0.414486 0.742198 Re\n0.249973 0.585514 0.257802 Re\n0.750027 0.085514 0.242198 Re\n0.750027 0.914486 0.757802 Re\n0.744118 0.000000 0.500000 Re\n0.255882 0.500000 0.000000 Re\n0.255882 0.000000 0.500000 Re\n0.744118 0.500000 0.000000 Re\n0.854337 0.832985 0.318669 Si\n0.854337 0.167015 0.681331 Si\n0.145663 0.667015 0.818669 Si\n0.145663 0.332985 0.181331 Si\n0.145663 0.167015 0.681331 Si\n0.145663 0.832985 0.318669 Si\n0.854337 0.332985 0.181331 Si\n0.854337 0.667015 0.818669 Si\n0.500000 0.534235 0.383409 Si\n0.500000 0.465765 0.616591 Si\n0.500000 0.965765 0.883409 Si\n0.500000 0.034235 0.116591 Si\n0.000000 0.527642 0.380986 Si\n0.000000 0.472358 0.619014 Si\n0.000000 0.972358 0.880986 Si\n0.000000 0.027642 0.119014 Si\n0.500000 0.631926 0.100158 Si\n0.500000 0.368074 0.899842 Si\n0.500000 0.868074 0.600158 Si\n0.500000 0.131926 0.399842 Si\n0.000000 0.625195 0.091530 Si\n0.000000 0.374805 0.908470 Si\n0.000000 0.874805 0.591530 Si\n0.000000 0.125195 0.408470 Si\n",
"nsites": 48,
"nelements": 3,
"elements": [
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],
"chemical_system": "Re-Si-Zr",
"density": 8.706122474219145,
"density_atomic": 0.0628647250695927,
"volume": 763.5442602646061,
"volume_molar": 9.57952294125736,
"formula_full": "Zr12 Re12 Si24",
"formula_reduced": "ZrReSi2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:49.050000Z",
"spacegroup": 55
},
{
"id": "mp-570891",
"created_at": "2022-09-04T14:47:00.338879Z",
"structure_string": "K1 Br1\n1.0\n4.043499 0.000000 0.000000\n0.000000 4.043499 0.000000\n0.000000 0.000000 4.043499\nK Br\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Br-K",
"density": 2.9890448568342385,
"density_atomic": 0.030252270539360002,
"volume": 66.11074026321036,
"volume_molar": 19.906409180642612,
"formula_full": "K1 Br1",
"formula_reduced": "KBr",
"formula_anonymous": "AB",
"energy": -6.65856933,
"energy_per_atom": -3.329284665,
"energy_above_hull": null,
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"energy_uncorrected": -6.12456933,
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"total_magnetization": 0.0003685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.849000Z",
"spacegroup": 221
}
]
}