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{
"id": "jvasp-63583",
"created_at": "2022-09-04T14:36:05.466509Z",
"updated_at": "2022-09-04T14:36:05.466538Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.551054 4.551054 3.314955\n4.551054 -4.551054 3.314955\n4.551054 4.551054 -3.314955\nSr Cu B O\n2 4 4 12\ndirect\n0.749999 0.749999 0.000000 Sr\n0.250000 0.250000 0.000000 Sr\n0.614050 0.885948 0.500000 Cu\n0.385949 0.114051 0.500000 Cu\n0.885948 0.385949 0.271897 Cu\n0.114051 0.614050 0.728102 Cu\n0.703973 0.203973 0.907946 B\n0.203973 0.296026 0.500000 B\n0.296026 0.796026 0.092053 B\n0.796026 0.703973 0.500000 B\n0.598030 0.098031 0.696061 O\n0.401969 0.901968 0.303938 O\n0.901968 0.598030 0.500000 O\n0.672006 0.353214 0.025221 O\n0.327993 0.646785 0.974779 O\n0.353214 0.327993 0.681207 O\n0.646785 0.672006 0.318792 O\n0.827992 0.853214 0.681207 O\n0.172007 0.146785 0.318792 O\n0.146785 0.827992 0.974779 O\n0.853214 0.172007 0.025221 O\n0.098031 0.401969 0.500000 O\n",
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{
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"structure_string": "Ba1 Nd1 Co2 O5\n1.0\n-0.000000 -3.915127 0.000000\n-3.914882 0.000000 0.000000\n0.000000 0.000000 -7.515348\nBa Nd Co O\n1 1 2 5\ndirect\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.759118 Co\n0.000000 0.000000 0.240882 Co\n0.500000 0.000000 0.797726 O\n0.500000 0.000000 0.202274 O\n0.000000 0.500000 0.797716 O\n0.000000 0.500000 0.202284 O\n0.000000 0.000000 0.500000 O\n",
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"volume": 115.18969443996178,
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"formula_full": "Ba1 Nd1 Co2 O5",
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{
"id": "jvasp-107739",
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"updated_at": "2022-09-04T14:35:54.433117Z",
"structure_string": "Sr1 Y1 Co1 O4\n1.0\n3.568228 -0.019502 -5.512455\n-0.327701 3.553202 -5.512455\n0.017884 0.019502 6.566512\nSr Y Co O\n1 1 1 4\ndirect\n0.643352 0.643352 0.000001 Sr\n0.363264 0.363264 0.000001 Y\n0.007210 0.007210 0.000000 Co\n0.840752 0.840752 0.000002 O\n0.174090 0.174089 0.000000 O\n0.985668 0.485668 0.500001 O\n0.485668 0.985667 0.500000 O\n",
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"density_atomic": 0.08334972124962665,
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"formula_full": "Sr1 Y1 Co1 O4",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-86017",
"created_at": "2022-09-04T14:35:50.952319Z",
"updated_at": "2022-09-04T14:35:50.952354Z",
"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244928 0.015195 -1.003132\n-1.761253 5.227936 -1.829808\n-0.033263 -0.011169 8.278357\nLi U Mo O\n2 1 2 10\ndirect\n0.480377 0.215807 0.423927 Li\n0.519625 0.784195 0.576074 Li\n0.000000 0.000000 0.000000 U\n0.913707 0.656268 0.303489 Mo\n0.086295 0.343733 0.696512 Mo\n0.783310 0.126183 0.540482 O\n0.784690 0.793901 0.150625 O\n0.683106 0.947846 0.836736 O\n0.980963 0.375823 0.177479 O\n0.314683 0.431824 0.583398 O\n0.019039 0.624179 0.822522 O\n0.215312 0.206100 0.849376 O\n0.685319 0.568177 0.416603 O\n0.216692 0.873818 0.459519 O\n0.316896 0.052155 0.163265 O\n",
"nsites": 15,
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"elements": [
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"volume": 226.91487981601006,
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"formula_full": "Li2 U1 Mo2 O10",
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{
"id": "jvasp-98600",
"created_at": "2022-09-04T14:35:53.791232Z",
"updated_at": "2022-09-04T14:35:53.791249Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-4.235699 5.402882 2.563187\n4.235699 -5.402882 2.563187\n4.235699 5.402882 -2.563187\nZn Si H O\n4 2 4 10\ndirect\n0.840535 0.206046 0.042429 Zn\n0.163616 0.798105 0.957571 Zn\n0.840535 0.798105 0.634489 Zn\n0.163616 0.206045 0.365511 Zn\n0.362775 0.508832 0.853944 Si\n0.654889 0.508832 0.146056 Si\n0.651739 0.062076 0.410336 H\n0.651739 0.241403 0.589663 H\n0.179881 0.559970 0.380088 H\n0.179881 0.799794 0.619912 H\n0.597797 0.597797 -0.000000 O\n0.430679 0.796565 0.955474 O\n0.841090 0.475205 0.044526 O\n0.430679 0.475205 0.634114 O\n0.841090 0.796565 0.365886 O\n0.028174 0.192617 0.835557 O\n0.357060 0.192617 0.164443 O\n0.030301 0.338305 0.308004 O\n0.030301 0.722297 0.691996 O\n0.529926 0.029926 0.500000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.4100014677630304,
"density_atomic": 0.08523915575093816,
"volume": 234.63395224652817,
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"formula_full": "Zn4 Si2 H4 O10",
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},
{
"id": "jvasp-91506",
"created_at": "2022-09-04T14:35:50.415145Z",
"updated_at": "2022-09-04T14:35:50.415176Z",
"structure_string": "Ni5 Se4 Br2 O12\n1.0\n6.244640 0.013676 1.748055\n0.326397 7.019223 2.869615\n0.081391 -0.059226 7.680023\nNi Se Br O\n5 4 2 12\ndirect\n0.368908 0.309802 0.582269 Ni\n0.822906 0.873900 0.648106 Ni\n0.500000 0.000000 0.000000 Ni\n0.631092 0.690198 0.417731 Ni\n0.177094 0.126100 0.351894 Ni\n0.840752 0.307886 0.691248 Se\n0.159248 0.692113 0.308752 Se\n0.290331 0.833703 0.773866 Se\n0.709670 0.166297 0.226134 Se\n0.705313 0.659012 0.020011 Br\n0.294688 0.340988 0.979989 Br\n0.338412 0.595518 0.456785 O\n0.230645 0.927911 0.211719 O\n0.662560 0.953611 0.207738 O\n0.769355 0.072088 0.788281 O\n0.918890 0.696862 0.481368 O\n0.081111 0.303138 0.518632 O\n0.457310 0.202925 0.367999 O\n0.337440 0.046389 0.792262 O\n0.861481 0.094450 0.394850 O\n0.542690 0.797075 0.632000 O\n0.661588 0.404481 0.543215 O\n0.138519 0.905550 0.605150 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Br-Ni-O-Se",
"density": 4.740947144759112,
"density_atomic": 0.0683237587064112,
"volume": 336.63253362320916,
"volume_molar": 8.814123921193037,
"formula_full": "Ni5 Se4 Br2 O12",
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"spacegroup": 2
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{
"id": "jvasp-87241",
"created_at": "2022-09-04T14:35:54.819664Z",
"updated_at": "2022-09-04T14:35:54.819674Z",
"structure_string": "La4 Ga4 Se8 O4\n1.0\n5.975884 0.000000 0.000000\n0.000000 5.981657 0.000000\n0.000000 0.000000 12.333999\nLa Ga Se O\n4 4 8 4\ndirect\n0.754210 0.497416 0.095872 La\n0.254210 0.002584 0.095872 La\n0.254210 0.502584 0.904128 La\n0.754210 0.997417 0.904128 La\n0.658485 0.077206 0.397922 Ga\n0.158485 0.922795 0.602078 Ga\n0.658485 0.577206 0.602078 Ga\n0.158485 0.422795 0.397922 Ga\n0.255319 0.006748 0.781401 Se\n0.755319 0.493252 0.781401 Se\n0.750341 0.979021 0.587373 Se\n0.250342 0.520980 0.587373 Se\n0.250342 0.020980 0.412627 Se\n0.255319 0.506749 0.218599 Se\n0.755319 0.993252 0.218599 Se\n0.750341 0.479020 0.412627 Se\n0.500942 0.749394 0.001407 O\n0.000942 0.250607 0.998593 O\n0.000942 0.750607 0.001407 O\n0.500942 0.249394 0.998593 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ga-La-O-Se",
"density": 5.763247935110381,
"density_atomic": 0.04536306830307027,
"volume": 440.8872844839368,
"volume_molar": 13.275426432282156,
"formula_full": "La4 Ga4 Se8 O4",
"formula_reduced": "LaGaSe2O",
"formula_anonymous": "ABCD2",
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"spacegroup": 29
},
{
"id": "jvasp-48649",
"created_at": "2022-09-04T14:35:54.809027Z",
"updated_at": "2022-09-04T14:35:54.809047Z",
"structure_string": "Mn2 Fe2 P4 O16\n1.0\n4.811568 0.000000 0.000000\n0.000000 5.875003 0.000000\n0.000000 0.000000 9.780803\nMn Fe P O\n2 2 4 16\ndirect\n0.576993 0.000000 0.531529 Mn\n0.076992 0.500000 0.468471 Mn\n0.940272 0.000000 0.024215 Fe\n0.440272 0.500000 0.975784 Fe\n0.607378 0.500000 0.654963 P\n0.107377 0.000000 0.345036 P\n0.890656 0.500000 0.159437 P\n0.390656 0.000000 0.840563 P\n0.242173 0.794311 0.911981 O\n0.242173 0.205688 0.911981 O\n0.742173 0.294311 0.088019 O\n0.742173 0.705688 0.088019 O\n0.202944 0.500000 0.132699 O\n0.156177 0.000000 0.191192 O\n0.838685 0.500000 0.315093 O\n0.755476 0.294221 0.583071 O\n0.255475 0.794220 0.416928 O\n0.255475 0.205779 0.416928 O\n0.702944 0.000000 0.867301 O\n0.755476 0.705779 0.583071 O\n0.291993 0.500000 0.627821 O\n0.338685 0.000000 0.684907 O\n0.791993 0.000000 0.372179 O\n0.656177 0.500000 0.808807 O\n",
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"elements": [
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],
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"density_atomic": 0.08680445394886321,
"volume": 276.4835087164822,
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"formula_full": "Mn2 Fe2 P4 O16",
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{
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"created_at": "2022-09-04T14:35:49.998286Z",
"updated_at": "2022-09-04T14:35:49.998314Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
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],
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"formula_full": "Cd4 Ge4 Bi8 O24",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 60
},
{
"id": "jvasp-86095",
"created_at": "2022-09-04T14:35:53.815268Z",
"updated_at": "2022-09-04T14:35:53.815284Z",
"structure_string": "Rb2 Hg2 Pd1 Cl8\n1.0\n6.368219 0.039202 1.932702\n2.754581 5.741780 1.932702\n-0.036506 -0.023132 9.833210\nRb Hg Pd Cl\n2 2 1 8\ndirect\n0.397298 0.397299 0.829108 Rb\n0.602701 0.602701 0.170891 Rb\n0.866065 0.866065 0.400907 Hg\n0.133934 0.133935 0.599093 Hg\n0.000000 0.000000 0.000000 Pd\n0.085096 0.085097 0.305975 Cl\n0.106689 0.623952 0.134375 Cl\n0.647877 0.647877 0.503505 Cl\n0.376047 0.893311 0.865624 Cl\n0.352122 0.352123 0.496495 Cl\n0.623952 0.106689 0.134375 Cl\n0.893310 0.376048 0.865624 Cl\n0.914903 0.914904 0.694024 Cl\n",
"nsites": 13,
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],
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"volume": 359.0525256367258,
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{
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"created_at": "2022-09-04T14:35:54.805688Z",
"updated_at": "2022-09-04T14:35:54.805711Z",
"structure_string": "Cu12 Ge2 W2 S16\n1.0\n7.557855 0.000000 0.000000\n-3.778928 6.545295 -0.000000\n-0.000000 0.000000 12.438611\nCu Ge W S\n12 2 2 16\ndirect\n0.839231 0.678461 0.105590 Cu\n0.504023 0.495977 0.353199 Cu\n0.008046 0.504023 0.853199 Cu\n0.839231 0.160769 0.105590 Cu\n0.495977 0.504023 0.853199 Cu\n0.160769 0.321538 0.605590 Cu\n0.504023 0.008046 0.353199 Cu\n0.991954 0.495977 0.353199 Cu\n0.160769 0.839230 0.605590 Cu\n0.495977 0.991953 0.853199 Cu\n0.678462 0.839230 0.605590 Cu\n0.321538 0.160769 0.105590 Cu\n0.000000 0.000000 0.852198 Ge\n0.000000 0.000000 0.352198 Ge\n0.666667 0.333333 0.981151 W\n0.333333 0.666667 0.481151 W\n0.502561 0.005121 0.041273 S\n0.670384 0.835191 0.789848 S\n0.164808 0.835191 0.789848 S\n0.497439 0.994879 0.541273 S\n0.994880 0.497439 0.041273 S\n0.333333 0.666667 0.298378 S\n0.000000 0.000000 0.534541 S\n0.497440 0.502560 0.541273 S\n0.666667 0.333333 0.798378 S\n0.835192 0.670383 0.289848 S\n0.005120 0.502560 0.541273 S\n0.835192 0.164808 0.289848 S\n0.329616 0.164808 0.289848 S\n0.000000 0.000000 0.034541 S\n0.164808 0.329616 0.789848 S\n0.502560 0.497439 0.041273 S\n",
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{
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"created_at": "2022-09-04T14:35:50.653931Z",
"updated_at": "2022-09-04T14:35:50.653951Z",
"structure_string": "Ca2 Ni2 P4 O14\n1.0\n6.415412 0.001241 0.250216\n0.701924 5.949435 2.606828\n-0.030286 0.016003 6.506179\nCa Ni P O\n2 2 4 14\ndirect\n0.127343 0.738717 0.801606 Ca\n0.872656 0.261282 0.198396 Ca\n0.354331 0.898974 0.220189 Ni\n0.645668 0.101025 0.779813 Ni\n0.375469 0.362435 0.324215 P\n0.624530 0.637563 0.675787 P\n0.859757 0.766230 0.254791 P\n0.140242 0.233769 0.745211 P\n0.730494 0.796708 0.745224 O\n0.269504 0.203290 0.254778 O\n0.326419 0.049695 0.864525 O\n0.774220 0.598535 0.484677 O\n0.938843 0.618303 0.134772 O\n0.621247 0.397253 0.853530 O\n0.378751 0.602746 0.146471 O\n0.409098 0.744424 0.562006 O\n0.590901 0.255575 0.437995 O\n0.031162 0.886612 0.304539 O\n0.968836 0.113387 0.695463 O\n0.225779 0.401464 0.515324 O\n0.061156 0.381696 0.865230 O\n0.673580 0.950304 0.135477 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"P",
"O"
],
"chemical_system": "Ca-Ni-O-P",
"density": 3.6505302272401488,
"density_atomic": 0.08867290778601077,
"volume": 248.1028371494407,
"volume_molar": 6.791410037587677,
"formula_full": "Ca2 Ni2 P4 O14",
"formula_reduced": "CaNiP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.3642825745454545,
"spacegroup": 2
}
]
}