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"results": [
{
"id": "mp-1522389",
"created_at": "2022-09-04T14:47:32.943768Z",
"structure_string": "Ca1 Sm1 Cr4 O12\n1.0\n0.000000 3.718487 3.798714\n0.000000 -3.718487 3.798714\n7.426074 0.000000 0.000000\nCa Sm Cr O\n1 1 4 12\ndirect\n0.514612 0.514612 -0.000000 Ca\n0.994394 0.994394 0.500000 Sm\n0.512412 0.011979 0.753831 Cr\n0.512412 0.011979 0.246169 Cr\n0.011979 0.512412 0.246169 Cr\n0.011979 0.512412 0.753831 Cr\n0.779256 0.209848 0.745649 O\n0.209848 0.779256 0.745649 O\n0.209848 0.779256 0.254351 O\n0.779256 0.209848 0.254351 O\n0.721593 0.721593 0.708544 O\n0.282281 0.282281 0.787856 O\n0.282281 0.282281 0.212144 O\n0.721593 0.721593 0.291456 O\n0.523086 0.951158 -0.000000 O\n0.446259 0.033951 0.500000 O\n0.951158 0.523086 -0.000000 O\n0.033951 0.446259 0.500000 O\n",
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"formula_full": "Ca1 Sm1 Cr4 O12",
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"spacegroup": 38
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{
"id": "mp-774824",
"created_at": "2022-09-04T14:47:32.967648Z",
"structure_string": "Li2 Mn1 V4 Cu1 O12\n1.0\n4.604327 5.188519 0.000000\n-4.604327 5.188519 0.000000\n0.000000 2.091058 5.456186\nLi Mn V Cu O\n2 1 4 1 12\ndirect\n0.754806 0.245194 0.500000 Li\n0.238507 0.761493 0.000000 Li\n0.085933 0.914067 0.500000 Mn\n0.797776 0.606778 0.022262 V\n0.608781 0.801286 0.522282 V\n0.393222 0.202224 0.977738 V\n0.198714 0.391219 0.477718 V\n0.899367 0.100633 0.000000 Cu\n0.981296 0.782192 0.901067 O\n0.899268 0.367843 0.079734 O\n0.792854 0.980642 0.407645 O\n0.642549 0.637126 0.812593 O\n0.632157 0.100732 0.920266 O\n0.647669 0.640258 0.310096 O\n0.362874 0.357451 0.187407 O\n0.365751 0.898434 0.587902 O\n0.359742 0.352331 0.689904 O\n0.217808 0.018704 0.098933 O\n0.101566 0.634249 0.412098 O\n0.019358 0.207146 0.592355 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cu-Li-Mn-O-V",
"density": 3.364007555936568,
"density_atomic": 0.07671870474699782,
"volume": 260.6926181295135,
"volume_molar": 7.84963820734429,
"formula_full": "Li2 Mn1 V4 Cu1 O12",
"formula_reduced": "Li2MnV4CuO12",
"formula_anonymous": "ABC2D4E12",
"energy": -156.86312386999998,
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"updated_at": "2021-11-28T01:38:14.044000Z",
"spacegroup": 5
},
{
"id": "mp-756694",
"created_at": "2022-09-04T14:47:23.481778Z",
"structure_string": "Li6 Ti2 Ni8 O16\n1.0\n-1.691893 5.653849 -0.000171\n-3.461756 -1.036165 -7.587246\n-5.132669 -1.536769 2.516824\nLi Ti Ni O\n6 2 8 16\ndirect\n0.500000 0.499995 0.000001 Li\n0.000000 0.000004 0.500000 Li\n0.250048 0.250312 0.249924 Li\n0.749952 0.749686 0.750078 Li\n0.250049 0.749690 0.750081 Li\n0.749951 0.250309 0.249921 Li\n0.000000 0.499994 0.499998 Ti\n0.500000 0.000003 0.000003 Ti\n0.499999 0.500000 0.499999 Ni\n0.000000 0.499997 0.000000 Ni\n0.500000 0.000000 0.499999 Ni\n0.000000 0.999999 0.000000 Ni\n0.249916 0.250716 0.749772 Ni\n0.750082 0.749305 0.250227 Ni\n0.750087 0.250718 0.749766 Ni\n0.249916 0.749303 0.250229 Ni\n0.499986 0.762260 0.010487 O\n0.999994 0.261561 0.510397 O\n0.000006 0.738428 0.489591 O\n0.500013 0.237740 0.989525 O\n0.500085 0.249779 0.518386 O\n0.000088 0.750695 0.018498 O\n0.999912 0.249295 0.981516 O\n0.499915 0.750217 0.481601 O\n0.738229 0.998513 0.762008 O\n0.238043 0.498664 0.262038 O\n0.261807 0.998520 0.762039 O\n0.761961 0.498655 0.262048 O\n0.238040 0.501341 0.737954 O\n0.738191 0.001481 0.237960 O\n0.761956 0.501332 0.737964 O\n0.261773 0.001488 0.237991 O\n",
"nsites": 32,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 4.8808748353731675,
"density_atomic": 0.10900068437854736,
"volume": 293.5761383742099,
"volume_molar": 5.52486509083353,
"formula_full": "Li6 Ti2 Ni8 O16",
"formula_reduced": "Li3Ti(NiO2)4",
"formula_anonymous": "AB3C4D8",
"energy": -214.17090473,
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"updated_at": "2021-11-28T01:38:08.152000Z",
"spacegroup": 12
},
{
"id": "mp-1186558",
"created_at": "2022-09-04T14:47:23.483342Z",
"structure_string": "Pm2 Br4\n1.0\n7.480749 0.000000 0.000000\n0.000000 7.480749 0.000000\n0.000000 0.000000 3.756545\nPm Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Pm\n0.281609 0.281609 0.000000 Br\n0.718391 0.718391 0.000000 Br\n0.218391 0.781609 0.500000 Br\n0.781609 0.218391 0.500000 Br\n",
"nsites": 6,
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"elements": [
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"Br"
],
"chemical_system": "Br-Pm",
"density": 4.815337065395193,
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"volume": 210.2222897124123,
"volume_molar": 21.09980365896078,
"formula_full": "Pm2 Br4",
"formula_reduced": "PmBr2",
"formula_anonymous": "AB2",
"energy": -27.843016230000003,
"energy_per_atom": -4.640502705,
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"updated_at": "2021-11-28T01:38:08.052000Z",
"spacegroup": 136
},
{
"id": "mp-1247503",
"created_at": "2022-09-04T14:47:23.499953Z",
"structure_string": "Mn4 Cu2 N4\n1.0\n0.000000 -2.852414 0.000000\n-2.850546 0.000000 0.000000\n0.000000 0.000000 -12.150266\nMn Cu N\n4 2 4\ndirect\n0.750000 0.742146 0.086285 Mn\n0.750000 0.742146 0.413715 Mn\n0.250000 0.257854 0.913715 Mn\n0.250000 0.257854 0.586285 Mn\n0.750000 0.781637 0.750000 Cu\n0.250000 0.218363 0.250000 Cu\n0.750000 0.758331 0.588758 N\n0.750000 0.758331 0.911242 N\n0.250000 0.241669 0.411242 N\n0.250000 0.241669 0.088758 N\n",
"nsites": 10,
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"elements": [
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"Cu",
"N"
],
"chemical_system": "Cu-Mn-N",
"density": 6.771559261188705,
"density_atomic": 0.10122169397669806,
"volume": 98.7930512435612,
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"formula_full": "Mn4 Cu2 N4",
"formula_reduced": "Mn2CuN2",
"formula_anonymous": "AB2C2",
"energy": -80.56078582,
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"updated_at": "2021-11-28T01:38:02.298000Z",
"spacegroup": 59
},
{
"id": "mp-1197456",
"created_at": "2022-09-04T14:47:23.502733Z",
"structure_string": "Cs8 U8 Te48\n1.0\n8.282743 0.000000 0.000000\n0.000000 9.506510 0.000000\n0.000000 0.000000 31.601798\nCs U Te\n8 8 48\ndirect\n0.250000 0.086275 0.538587 Cs\n0.250000 0.413725 0.038587 Cs\n0.750000 0.913725 0.461413 Cs\n0.750000 0.586275 0.961413 Cs\n0.250000 0.603809 0.793796 Cs\n0.250000 0.896191 0.293796 Cs\n0.750000 0.396191 0.206204 Cs\n0.750000 0.103809 0.706204 Cs\n0.250000 0.099204 0.876127 U\n0.250000 0.400796 0.376127 U\n0.750000 0.900796 0.123873 U\n0.750000 0.599204 0.623873 U\n0.250000 0.880876 0.123784 U\n0.250000 0.619124 0.623784 U\n0.750000 0.119124 0.876216 U\n0.750000 0.380876 0.376216 U\n0.012843 0.354786 0.621465 Te\n0.487157 0.145214 0.121465 Te\n0.512843 0.645214 0.378535 Te\n0.987157 0.854786 0.878535 Te\n0.987157 0.645214 0.378535 Te\n0.512843 0.854786 0.878535 Te\n0.487157 0.354786 0.621465 Te\n0.012843 0.145214 0.121465 Te\n0.003194 0.233924 0.809816 Te\n0.496806 0.266076 0.309816 Te\n0.503194 0.766076 0.190184 Te\n0.996806 0.733924 0.690184 Te\n0.996806 0.766076 0.190184 Te\n0.503194 0.733924 0.690184 Te\n0.496806 0.233924 0.809816 Te\n0.003194 0.266076 0.309816 Te\n0.006927 0.227636 0.941769 Te\n0.493073 0.272364 0.441769 Te\n0.506927 0.772364 0.058231 Te\n0.993073 0.727636 0.558231 Te\n0.993073 0.772364 0.058231 Te\n0.506927 0.727636 0.558231 Te\n0.493073 0.227636 0.941769 Te\n0.006927 0.272364 0.441769 Te\n0.250000 0.499103 0.531186 Te\n0.250000 0.000897 0.031186 Te\n0.750000 0.500897 0.468814 Te\n0.750000 0.999103 0.968814 Te\n0.250000 0.926065 0.651849 Te\n0.250000 0.573935 0.151849 Te\n0.750000 0.073935 0.348151 Te\n0.750000 0.426065 0.848151 Te\n0.250000 0.370614 0.689743 Te\n0.250000 0.129386 0.189743 Te\n0.750000 0.629386 0.310257 Te\n0.750000 0.870614 0.810257 Te\n0.250000 0.019396 0.782410 Te\n0.250000 0.480604 0.282410 Te\n0.750000 0.980604 0.217590 Te\n0.750000 0.519396 0.717590 Te\n0.250000 0.419698 0.906255 Te\n0.250000 0.080302 0.406255 Te\n0.750000 0.580302 0.093745 Te\n0.750000 0.919698 0.593745 Te\n0.250000 0.857451 0.947739 Te\n0.250000 0.642549 0.447739 Te\n0.750000 0.142549 0.052261 Te\n0.750000 0.357451 0.552261 Te\n",
"nsites": 64,
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"elements": [
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],
"chemical_system": "Cs-Te-U",
"density": 6.0675668083482925,
"density_atomic": 0.025720113797259553,
"volume": 2488.3249158415124,
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"formula_full": "Cs8 U8 Te48",
"formula_reduced": "CsUTe6",
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"energy": -303.56781282,
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"updated_at": "2021-11-28T01:38:04.246000Z",
"spacegroup": 62
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{
"id": "mp-1218897",
"created_at": "2022-09-04T14:47:33.163570Z",
"structure_string": "Sr10 Mg4 Fe1 Mo5 O30\n1.0\n0.000000 0.000000 8.040658\n2.822076 -8.466228 -4.020330\n8.466228 2.822076 -4.020330\nSr Mg Fe Mo O\n10 4 1 5 30\ndirect\n0.450000 0.100000 0.300000 Sr\n0.251398 0.500108 0.500326 Sr\n0.048710 0.899674 0.700108 Sr\n0.848929 0.300326 0.899892 Sr\n0.650963 0.699892 0.099674 Sr\n0.351290 0.300326 0.899892 Sr\n0.148602 0.699892 0.099674 Sr\n0.950000 0.100000 0.300000 Sr\n0.749037 0.500108 0.500326 Sr\n0.551071 0.899674 0.700108 Sr\n0.999494 0.999631 0.999357 Mg\n0.800137 0.400643 0.199631 Mg\n0.599863 0.799357 0.400369 Mg\n0.400506 0.200369 0.600643 Mg\n0.200000 0.600000 0.800000 Fe\n0.500984 0.000979 0.000988 Mo\n0.299996 0.399012 0.200979 Mo\n0.100004 0.800988 0.399021 Mo\n0.899016 0.199021 0.599012 Mo\n0.700000 0.600000 0.800000 Mo\n0.542265 0.399768 0.200277 O\n0.342220 0.800232 0.399723 O\n0.141987 0.199723 0.599768 O\n0.948856 0.600000 0.800000 O\n0.742497 0.000277 0.000232 O\n0.258013 0.000277 0.000232 O\n0.057780 0.399768 0.200277 O\n0.857735 0.800232 0.399723 O\n0.657503 0.199723 0.599768 O\n0.451144 0.600000 0.800000 O\n0.852424 0.783626 0.921223 O\n0.651440 0.182038 0.120843 O\n0.450453 0.581782 0.319125 O\n0.250999 0.981648 0.520351 O\n0.052888 0.384221 0.721555 O\n0.547576 0.416374 0.678777 O\n0.347112 0.815779 0.878445 O\n0.149001 0.218352 0.079649 O\n0.949547 0.618218 0.280875 O\n0.748560 0.017962 0.479157 O\n0.668799 0.721223 0.616374 O\n0.468672 0.119125 0.818218 O\n0.268667 0.521555 0.015779 O\n0.069403 0.920843 0.217962 O\n0.869351 0.320351 0.418352 O\n0.731201 0.478777 0.983626 O\n0.530649 0.879649 0.181648 O\n0.330597 0.279157 0.382038 O\n0.131333 0.678445 0.584221 O\n0.931328 0.080875 0.781782 O\n",
"nsites": 50,
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"elements": [
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"Mo",
"O"
],
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"density": 5.157548337711487,
"density_atomic": 0.0780802155033193,
"volume": 640.3670850251999,
"volume_molar": 7.712761448185285,
"formula_full": "Sr10 Mg4 Fe1 Mo5 O30",
"formula_reduced": "Sr10Mg4Fe(MoO6)5",
"formula_anonymous": "AB4C5D10E30",
"energy": -374.21124972,
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"updated_at": "2021-11-28T01:38:11.032000Z",
"spacegroup": 87
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{
"id": "mp-779200",
"created_at": "2022-09-04T14:47:34.909861Z",
"structure_string": "Li4 Nb2 Cr3 Ni3 O16\n1.0\n5.927352 0.000000 0.000000\n-2.946905 5.151080 0.000000\n-0.017437 -0.061539 9.658316\nLi Nb Cr Ni O\n4 2 3 3 16\ndirect\n0.322041 0.661580 0.899038 Li\n0.007026 0.001964 0.989765 Li\n0.002938 0.998983 0.494676 Li\n0.667478 0.338034 0.399555 Li\n0.335331 0.660600 0.499754 Nb\n0.683259 0.343244 0.995192 Nb\n0.186595 0.840159 0.221222 Cr\n0.175052 0.342302 0.215984 Cr\n0.348424 0.170748 0.725988 Cr\n0.661833 0.829670 0.211788 Ni\n0.827039 0.658382 0.711865 Ni\n0.826348 0.167717 0.712026 Ni\n0.177319 0.839586 0.592592 O\n0.039280 0.523837 0.339489 O\n0.309709 0.662756 0.107337 O\n0.015002 0.001074 0.304357 O\n0.015375 0.007076 0.798620 O\n0.174129 0.333571 0.593677 O\n0.472669 0.965940 0.338742 O\n0.475414 0.516821 0.340303 O\n0.337183 0.167219 0.098487 O\n0.671043 0.836321 0.588246 O\n0.498964 0.465225 0.846296 O\n0.498802 0.032466 0.844795 O\n0.635037 0.318584 0.608466 O\n0.843427 0.672809 0.093121 O\n0.953471 0.476409 0.844340 O\n0.839810 0.167219 0.092121 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 294.89025719279675,
"volume_molar": 6.342395134170087,
"formula_full": "Li4 Nb2 Cr3 Ni3 O16",
"formula_reduced": "Li4Nb2Cr3Ni3O16",
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{
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{
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"structure_string": "Li2 Mg12 Mn2\n1.0\n5.010379 0.000000 0.000000\n0.000000 6.219686 0.000000\n0.000000 0.000000 10.810659\nLi Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.169711 Li\n0.500000 0.000000 0.669711 Li\n0.000000 0.745470 0.084377 Mg\n0.000000 0.254530 0.084377 Mg\n0.000000 0.000000 0.334166 Mg\n0.500000 0.258381 0.413059 Mg\n0.500000 0.741619 0.413059 Mg\n0.500000 0.000000 0.166648 Mg\n0.000000 0.245470 0.584377 Mg\n0.000000 0.754530 0.584377 Mg\n0.000000 0.500000 0.834166 Mg\n0.500000 0.758381 0.913059 Mg\n0.500000 0.241619 0.913059 Mg\n0.500000 0.500000 0.666648 Mg\n0.000000 0.500000 0.334601 Mn\n0.000000 0.000000 0.834601 Mn\n",
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"formula_full": "Li2 Mg12 Mn2",
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{
"id": "mp-16796",
"created_at": "2022-09-04T14:47:23.527131Z",
"structure_string": "Sr4 Gd2 Ru2 O12\n1.0\n5.918952 0.000000 0.000000\n0.000000 5.837401 0.000000\n0.000000 5.770150 8.288330\nSr Gd Ru O\n4 2 2 12\ndirect\n0.539686 0.739519 0.750639 Sr\n0.039686 0.260481 0.749361 Sr\n0.960314 0.739519 0.250639 Sr\n0.460314 0.260481 0.249361 Sr\n0.000000 0.000000 0.500000 Gd\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.522660 0.811995 0.267818 O\n0.022660 0.188005 0.232182 O\n0.477340 0.188005 0.732182 O\n0.977340 0.811995 0.767818 O\n0.771765 0.648861 0.544030 O\n0.271765 0.351139 0.955970 O\n0.228235 0.351139 0.455970 O\n0.728235 0.648861 0.044030 O\n0.196384 0.729353 0.041082 O\n0.696384 0.270647 0.458918 O\n0.803616 0.270647 0.958918 O\n0.303616 0.729353 0.541082 O\n",
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"formula_full": "Sr4 Gd2 Ru2 O12",
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{
"id": "mp-1182662",
"created_at": "2022-09-04T14:47:31.090338Z",
"structure_string": "Ba8 Cu8 Si16 O48\n1.0\n-5.076777 5.076777 11.149594\n5.076777 -5.076777 11.149594\n5.076777 5.076777 -11.149594\nBa Cu Si O\n8 8 16 48\ndirect\n0.247151 0.997153 0.749916 Ba\n0.747236 0.497234 0.750084 Ba\n0.997234 0.747151 0.749998 Ba\n0.497153 0.247236 0.750002 Ba\n0.752849 0.002847 0.250084 Ba\n0.252764 0.502766 0.249916 Ba\n0.002766 0.252849 0.250002 Ba\n0.502847 0.752764 0.249998 Ba\n0.436039 0.186039 0.250000 Cu\n0.686039 0.936039 0.750000 Cu\n0.563961 0.813961 0.750000 Cu\n0.313961 0.063961 0.250000 Cu\n0.935992 0.685992 0.250000 Cu\n0.185992 0.435992 0.750000 Cu\n0.064008 0.314008 0.750000 Cu\n0.814008 0.564008 0.250000 Cu\n0.874553 0.898447 0.523640 Si\n0.874807 0.350913 0.976360 Si\n0.850913 0.374553 0.476106 Si\n0.398447 0.374807 0.023894 Si\n0.125447 0.101553 0.476360 Si\n0.125193 0.649087 0.023640 Si\n0.149087 0.625447 0.523894 Si\n0.601553 0.625193 0.976106 Si\n0.100702 0.124555 0.976080 Si\n0.648475 0.124622 0.523920 Si\n0.624622 0.600702 0.476147 Si\n0.624555 0.148475 0.023853 Si\n0.899298 0.875445 0.023920 Si\n0.351525 0.875378 0.476080 Si\n0.375378 0.399298 0.523853 Si\n0.375445 0.851525 0.976147 Si\n0.008428 0.993523 0.749901 O\n0.743622 0.258527 0.750099 O\n0.758527 0.508428 0.514905 O\n0.493523 0.243622 0.985095 O\n0.991572 0.006477 0.250099 O\n0.256378 0.741473 0.249901 O\n0.241473 0.491572 0.485095 O\n0.506477 0.756378 0.014905 O\n0.119464 0.061165 0.056501 O\n0.504663 0.062962 0.443499 O\n0.562962 0.619464 0.558299 O\n0.561165 0.004663 0.941701 O\n0.880536 0.938835 0.943499 O\n0.495337 0.937038 0.556501 O\n0.437038 0.380536 0.441701 O\n0.438835 0.995337 0.058299 O\n0.741012 0.991022 0.485422 O\n0.005600 0.255590 0.014578 O\n0.755590 0.241012 0.249990 O\n0.491022 0.505600 0.250010 O\n0.258988 0.008978 0.514578 O\n0.994400 0.744410 0.985422 O\n0.244410 0.758988 0.750010 O\n0.508978 0.494400 0.749990 O\n0.187328 0.245576 0.557096 O\n0.188479 0.630232 0.942904 O\n0.130232 0.687328 0.441753 O\n0.745576 0.688479 0.058247 O\n0.812672 0.754424 0.442904 O\n0.811521 0.369768 0.057096 O\n0.869768 0.312672 0.558247 O\n0.254424 0.311521 0.941753 O\n0.936212 0.879951 0.441206 O\n0.938745 0.495005 0.058794 O\n0.995005 0.436212 0.556260 O\n0.379951 0.438745 0.943740 O\n0.063788 0.120049 0.558794 O\n0.061255 0.504995 0.941206 O\n0.004995 0.563788 0.443740 O\n0.620049 0.561255 0.056260 O\n0.686173 0.744793 0.556222 O\n0.688571 0.129951 0.943778 O\n0.629951 0.186173 0.441380 O\n0.244793 0.188571 0.058620 O\n0.313827 0.255207 0.443778 O\n0.311429 0.870049 0.056222 O\n0.370049 0.813827 0.558620 O\n0.755207 0.811429 0.941380 O\n",
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"volume": 1149.463589533228,
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"updated_at": "2021-11-28T01:38:13.203000Z",
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}
]
}