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{
"id": "jvasp-57404",
"created_at": "2022-09-04T14:38:33.843377Z",
"updated_at": "2022-09-04T14:38:33.843390Z",
"structure_string": "K4 Li2 V2 O8\n1.0\n5.688623 0.007788 0.019785\n0.439412 5.671631 0.019785\n0.004035 0.003739 7.520222\nK Li V O\n4 2 2 8\ndirect\n0.702403 0.702405 0.824954 K\n0.784067 0.215933 0.500001 K\n0.297595 0.297596 0.175047 K\n0.215932 0.784068 0.500001 K\n0.823373 0.176626 0.000001 Li\n0.176626 0.823374 0.000001 Li\n0.713782 0.713783 0.245399 V\n0.286216 0.286217 0.754602 V\n0.205040 0.569027 0.829125 O\n0.092924 0.092925 0.840722 O\n0.569026 0.205042 0.829125 O\n0.907074 0.907075 0.159279 O\n0.279235 0.279235 0.524252 O\n0.430972 0.794959 0.170876 O\n0.794958 0.430973 0.170876 O\n0.720764 0.720765 0.475749 O\n",
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"formula_full": "K4 Li2 V2 O8",
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{
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"created_at": "2022-09-04T14:38:33.909392Z",
"updated_at": "2022-09-04T14:38:33.909420Z",
"structure_string": "Cr2 Re2 O8\n1.0\n4.694707 -0.003400 0.133692\n0.086111 4.862240 2.460617\n-0.002568 -0.042072 5.449923\nCr Re O\n2 2 8\ndirect\n0.507492 0.262397 0.262397 Cr\n0.492508 0.737603 0.737603 Cr\n-0.000000 0.776992 0.223008 Re\n-0.000000 0.223008 0.776992 Re\n0.186592 0.595330 0.595330 O\n0.813408 0.404670 0.404670 O\n0.787321 0.879602 0.879601 O\n0.212679 0.120398 0.120398 O\n0.693769 0.386398 0.906593 O\n0.306230 0.093407 0.613602 O\n0.306230 0.613602 0.093406 O\n0.693770 0.906594 0.386398 O\n",
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"density_atomic": 0.09608219085050866,
"volume": 124.89307221012928,
"volume_molar": 6.26769717331869,
"formula_full": "Cr2 Re2 O8",
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{
"id": "jvasp-33932",
"created_at": "2022-09-04T14:38:34.119807Z",
"updated_at": "2022-09-04T14:38:34.119830Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-1.890598 -2.874408 -0.000403\n6.435495 -6.292081 -0.050130\n-1.588067 3.101681 14.276068\nTe Mo S\n8 6 4\ndirect\n0.575763 0.234487 0.385964 Te\n0.175062 0.527403 0.877566 Te\n0.831029 0.446605 0.108617 Te\n0.080104 0.459784 0.620051 Te\n0.502305 0.886727 0.891382 Te\n0.253229 0.873549 0.379949 Te\n0.158271 0.805931 0.122433 Te\n0.757574 0.098846 0.614038 Te\n0.317993 0.606913 0.242851 Mo\n0.686618 0.372182 0.745450 Mo\n0.646715 0.961153 0.254550 Mo\n0.015341 0.726419 0.757149 Mo\n0.981541 0.286036 0.249080 Mo\n0.351794 0.047298 0.750921 Mo\n0.827778 0.194320 0.849910 S\n0.431274 0.791251 0.653865 S\n0.902060 0.542085 0.346138 S\n0.505558 0.139012 0.150089 S\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Mo-S-Te",
"density": 6.6083541564560075,
"density_atomic": 0.041533942183887916,
"volume": 433.3804848166487,
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"formula_full": "Te8 Mo6 S4",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 12
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{
"id": "jvasp-57141",
"created_at": "2022-09-04T14:38:34.086751Z",
"updated_at": "2022-09-04T14:38:34.086780Z",
"structure_string": "Nb2 Co2 O8\n1.0\n3.828254 -0.000010 -0.000062\n-1.914113 5.831387 -1.879021\n-0.000105 0.002904 6.528818\nNb Co O\n2 2 8\ndirect\n0.104445 0.208868 0.237895 Nb\n0.895553 0.791131 0.762105 Nb\n0.796512 0.593020 0.172538 Co\n0.203486 0.406980 0.827463 Co\n0.941936 0.883856 0.135350 O\n0.058063 0.116144 0.864650 O\n0.737450 0.474906 0.863880 O\n0.142782 0.285541 0.530376 O\n0.643636 0.287262 0.199534 O\n0.857216 0.714459 0.469625 O\n0.262549 0.525094 0.136121 O\n0.356362 0.712738 0.800467 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.917408644230451,
"density_atomic": 0.08232129717291825,
"volume": 145.77029774924046,
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"formula_full": "Nb2 Co2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 12
},
{
"id": "jvasp-24214",
"created_at": "2022-09-04T14:38:34.211040Z",
"updated_at": "2022-09-04T14:38:34.211057Z",
"structure_string": "P6 Au4\n1.0\n4.743437 -0.019365 0.559498\n1.612347 5.243655 2.227583\n-0.000381 0.003447 7.861159\nP Au\n6 4\ndirect\n0.526493 0.685984 -0.000000 P\n0.473509 0.314016 -0.000000 P\n0.180103 0.449232 0.756020 P\n0.819899 0.794748 0.756020 P\n0.180103 0.205252 0.243980 P\n0.819898 0.550768 0.243980 P\n0.000001 0.889577 0.220845 Au\n0.000000 0.110423 0.779155 Au\n0.500001 0.500000 0.500000 Au\n0.500000 0.000001 0.500000 Au\n",
"nsites": 10,
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"elements": [
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],
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"density": 8.260207279831116,
"density_atomic": 0.051087274255836077,
"volume": 195.74346342930258,
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"formula_full": "P6 Au4",
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"formula_anonymous": "A2B3",
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"spacegroup": 12
},
{
"id": "jvasp-51667",
"created_at": "2022-09-04T14:38:34.244700Z",
"updated_at": "2022-09-04T14:38:34.244719Z",
"structure_string": "V2 H1\n1.0\n2.204838 1.474716 -0.240359\n-2.204838 1.474716 0.240359\n-0.071440 0.000000 4.450337\nV H\n2 1\ndirect\n0.280493 0.719510 0.219368 V\n0.739962 0.260041 0.759213 V\n0.010119 0.989883 0.489170 H\n",
"nsites": 3,
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"elements": [
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],
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"density": 5.913967468277417,
"density_atomic": 0.10384221746735467,
"volume": 28.889983988863904,
"volume_molar": 5.799318337836157,
"formula_full": "V2 H1",
"formula_reduced": "V2H",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "jvasp-116870",
"created_at": "2022-09-04T14:38:34.295413Z",
"updated_at": "2022-09-04T14:38:34.295441Z",
"structure_string": "Li4 Cr4 Co2 O12\n1.0\n2.811229 0.004797 -0.615445\n-0.645231 11.204859 -2.865829\n-0.046701 -0.022104 6.516745\nLi Cr Co O\n4 4 2 12\ndirect\n0.015785 0.262027 0.031113 Li\n0.015592 0.762041 0.031143 Li\n0.317563 0.071303 0.635551 Li\n0.317738 0.571299 0.635530 Li\n0.006291 0.001185 0.012656 Cr\n0.327011 0.832149 0.654020 Cr\n0.006325 0.501185 0.012648 Cr\n0.327038 0.332149 0.654010 Cr\n0.666679 0.666667 0.333332 Co\n0.666674 0.166667 0.333334 Co\n0.843569 0.950881 0.687256 O\n0.843615 0.450880 0.687244 O\n0.160660 0.555834 0.321191 O\n0.160652 0.055833 0.321198 O\n0.172704 0.777502 0.345476 O\n0.508485 0.118624 0.017126 O\n0.824815 0.714710 0.649540 O\n0.824847 0.214709 0.649540 O\n0.508525 0.618625 0.017127 O\n0.489763 0.382454 0.979412 O\n0.172689 0.277499 0.345466 O\n0.489714 0.882455 0.979424 O\n",
"nsites": 22,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.424151982989375,
"density_atomic": 0.10742941678594531,
"volume": 204.78562258078085,
"volume_molar": 5.605672021844077,
"formula_full": "Li4 Cr4 Co2 O12",
"formula_reduced": "Li2Cr2CoO6",
"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-56743",
"created_at": "2022-09-04T14:38:34.461451Z",
"updated_at": "2022-09-04T14:38:34.461478Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n5.658706 -0.004433 -0.030909\n-2.693745 4.976416 -0.030909\n-0.008666 -0.014531 5.971305\nLi Ca Si N\n4 3 2 6\ndirect\n0.036335 0.683512 0.124957 Li\n0.683512 0.036336 0.124957 Li\n0.963664 0.316489 0.875043 Li\n0.316487 0.963665 0.875043 Li\n0.314887 0.685113 0.500000 Ca\n0.685112 0.314889 0.500000 Ca\n0.500000 0.500001 -0.000000 Ca\n0.882329 0.882330 0.670819 Si\n0.117671 0.117671 0.329181 Si\n0.363927 0.064004 0.208142 N\n0.805213 0.805214 0.366884 N\n0.194787 0.194787 0.633116 N\n0.636073 0.935998 0.791859 N\n0.935997 0.636075 0.791859 N\n0.064003 0.363927 0.208142 N\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.08924533822113101,
"volume": 168.07600597392755,
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"formula_full": "Li4 Ca3 Si2 N6",
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{
"id": "jvasp-26078",
"created_at": "2022-09-04T14:38:34.517552Z",
"updated_at": "2022-09-04T14:38:34.517571Z",
"structure_string": "Na2 C1 N2\n1.0\n3.428187 0.009038 0.842450\n-0.174125 3.423774 0.842450\n-0.030162 -0.031819 5.498857\nNa C N\n2 1 2\ndirect\n0.323047 0.323046 0.309240 Na\n0.676955 0.676953 0.690760 Na\n0.000000 0.000000 0.000000 C\n0.160345 0.160344 0.773751 N\n0.839657 0.839655 0.226250 N\n",
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"volume": 64.73392598935307,
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"formula_full": "Na2 C1 N2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-26249",
"created_at": "2022-09-04T14:38:34.536122Z",
"updated_at": "2022-09-04T14:38:34.536146Z",
"structure_string": "Ga6 Te6\n1.0\n4.143298 -0.000000 0.000000\n-2.071649 8.513650 -2.171211\n0.000000 0.041204 10.575395\nGa Te\n6 6\ndirect\n0.136297 0.272595 0.417897 Ga\n0.863702 0.727405 0.582103 Ga\n0.239995 0.479990 0.299481 Ga\n0.760005 0.520010 0.700519 Ga\n0.563075 0.126152 0.081963 Ga\n0.436924 0.873848 0.918036 Ga\n0.156610 0.313220 0.049241 Te\n0.843390 0.686779 0.950759 Te\n0.158897 0.317794 0.677983 Te\n0.841103 0.682205 0.322017 Te\n0.538943 0.077887 0.327490 Te\n0.461057 0.922113 0.672509 Te\n",
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"formula_full": "Ga6 Te6",
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{
"id": "jvasp-57457",
"created_at": "2022-09-04T14:38:34.652178Z",
"updated_at": "2022-09-04T14:38:34.652204Z",
"structure_string": "K2 Nd2 Pd2 O6\n1.0\n3.959621 -0.000000 -0.000000\n-1.979810 6.441771 -1.715266\n-0.000000 -0.002464 7.402312\nK Nd Pd O\n2 2 2 6\ndirect\n0.643972 0.287944 0.564835 K\n0.356028 0.712056 0.435164 K\n0.350400 0.700799 0.920311 Nd\n0.649600 0.299201 0.079688 Nd\n0.993508 0.987016 0.230597 Pd\n0.006492 0.012985 0.769402 Pd\n0.847544 0.695090 0.716944 O\n0.493605 0.987210 0.193960 O\n0.168342 0.336685 0.864275 O\n0.152456 0.304910 0.283055 O\n0.831658 0.663316 0.135724 O\n0.506395 0.012791 0.806039 O\n",
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"volume": 188.79382790842277,
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},
{
"id": "jvasp-29977",
"created_at": "2022-09-04T14:38:34.701189Z",
"updated_at": "2022-09-04T14:38:34.701215Z",
"structure_string": "Co2 P2 S6\n1.0\n5.525257 0.000140 1.823352\n2.762498 5.027554 0.911672\n-0.051744 0.000076 6.364015\nCo P S\n2 2 6\ndirect\n0.332890 0.334222 -0.000000 Co\n0.667111 0.665777 -0.000000 Co\n0.062505 0.000003 0.816048 P\n0.937496 0.999997 0.183950 P\n0.077275 0.361487 0.771335 S\n0.561243 0.361480 0.228664 S\n0.285216 0.999996 0.228528 S\n0.714785 0.000004 0.771471 S\n0.438758 0.638520 0.771334 S\n0.922727 0.638513 0.228664 S\n",
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"volume": 177.2548378126554,
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"formula_full": "Co2 P2 S6",
"formula_reduced": "CoPS3",
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"spacegroup": 12
}
]
}