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{
"id": "jvasp-47613",
"created_at": "2022-09-04T14:37:28.643690Z",
"updated_at": "2022-09-04T14:37:28.643732Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n5.136407 -0.003526 -0.000000\n2.020344 4.722383 0.000000\n0.000000 0.000000 6.114468\nLi V Co O\n2 2 2 8\ndirect\n0.337496 0.337495 0.750000 Li\n0.662504 0.662503 0.250000 Li\n0.352496 0.352495 0.250000 V\n0.647504 0.647503 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.234467 0.234466 0.023940 O\n0.234467 0.234466 0.476060 O\n0.236578 0.728092 0.250000 O\n0.271907 0.763421 0.750000 O\n0.728093 0.236578 0.250000 O\n0.763422 0.271907 0.750000 O\n0.765534 0.765532 0.523940 O\n0.765534 0.765532 0.976060 O\n",
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{
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"updated_at": "2022-09-04T14:38:14.018259Z",
"structure_string": "Sm2 Ti2 S2 O5\n1.0\n3.781728 0.000000 -0.620395\n-0.101777 3.780357 -0.620395\n0.012562 0.012904 11.912865\nSm Ti S O\n2 2 2 5\ndirect\n0.833575 0.833576 0.667154 Sm\n0.166424 0.166424 0.332847 Sm\n0.421887 0.421886 0.843776 Ti\n0.578113 0.578113 0.156225 Ti\n0.295427 0.295427 0.590855 S\n0.704572 0.704573 0.409146 S\n0.401893 0.901894 0.803789 O\n0.901894 0.401893 0.803789 O\n0.598106 0.098106 0.196212 O\n0.098106 0.598106 0.196212 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 170.37022801830807,
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"formula_full": "Sm2 Ti2 S2 O5",
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"formula_anonymous": "A2B2C2D5",
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{
"id": "jvasp-45932",
"created_at": "2022-09-04T14:38:09.452812Z",
"updated_at": "2022-09-04T14:38:09.452839Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n-2.869840 1.603264 4.695604\n-2.869840 4.961480 -0.053629\n-2.869840 -1.603264 -4.695604\nLi V Co O\n2 2 2 8\ndirect\n0.750000 0.122519 0.627481 Li\n0.250000 0.877482 0.372518 Li\n0.500000 0.500000 0.000000 V\n-0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 Co\n-0.000000 0.500000 -0.000000 Co\n0.526686 0.738674 0.788010 O\n0.973314 0.738674 0.234641 O\n0.976855 0.282607 0.240536 O\n0.523144 0.736320 0.240536 O\n0.476855 0.263680 0.759464 O\n0.023144 0.717393 0.759464 O\n0.026686 0.261326 0.765359 O\n0.473314 0.261326 0.211989 O\n",
"nsites": 14,
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"density_atomic": 0.10431284038125184,
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"formula_full": "Li2 V2 Co2 O8",
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"spacegroup": 74
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{
"id": "jvasp-12649",
"created_at": "2022-09-04T14:37:20.011881Z",
"updated_at": "2022-09-04T14:37:20.011912Z",
"structure_string": "Ba2 Mn1 Mo1 O6\n1.0\n5.004593 -0.000000 2.889403\n1.668198 4.718375 2.889403\n-0.000000 -0.000000 5.778805\nBa Mn Mo O\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mo\n0.260545 0.739455 0.739456 O\n0.260545 0.739455 0.260544 O\n0.739456 0.260544 0.739456 O\n0.260544 0.260544 0.739456 O\n0.739456 0.260544 0.260544 O\n0.739456 0.739455 0.260544 O\n",
"nsites": 10,
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"elements": [
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"density": 6.346405824451107,
"density_atomic": 0.07328257849509258,
"volume": 136.4580805609843,
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"formula_full": "Ba2 Mn1 Mo1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-90178",
"created_at": "2022-09-04T14:36:18.784569Z",
"updated_at": "2022-09-04T14:36:18.784585Z",
"structure_string": "Pr2 Mn2 Se2 O3\n1.0\n4.097284 -0.000000 0.000000\n-0.000000 4.097284 0.000000\n-2.048643 -2.048643 9.444780\nPr Mn Se O\n2 2 2 3\ndirect\n0.313465 0.313465 0.626931 Pr\n0.686535 0.686535 0.373069 Pr\n-0.000000 0.499999 -0.000000 Mn\n0.499999 -0.000000 -0.000000 Mn\n0.900477 0.900477 0.800954 Se\n0.099523 0.099523 0.199046 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.499999 0.499999 -0.000000 O\n",
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"density_atomic": 0.056762109566570906,
"volume": 158.55647488655706,
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"formula_full": "Pr2 Mn2 Se2 O3",
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"formula_anonymous": "A2B2C2D3",
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{
"id": "jvasp-110261",
"created_at": "2022-09-04T14:38:18.433057Z",
"updated_at": "2022-09-04T14:38:18.433080Z",
"structure_string": "Co1 Ir1\n1.0\n2.684301 0.000000 0.000000\n-1.342150 2.324673 0.000000\n0.000000 0.000000 4.164862\nCo Ir\n1 1\ndirect\n0.333333 0.666666 -0.000000 Co\n0.000000 0.000000 0.500000 Ir\n",
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"spacegroup": 187
},
{
"id": "jvasp-111898",
"created_at": "2022-09-04T14:38:48.320372Z",
"updated_at": "2022-09-04T14:38:48.320397Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.722610 0.011478 0.000058\n-0.015163 6.276704 0.000100\n-0.000366 0.000025 10.122512\nLi Cr P O\n4 4 4 16\ndirect\n0.251257 0.270136 0.297596 Li\n0.748748 0.729860 0.797601 Li\n0.751230 0.229841 0.796540 Li\n0.248772 0.770161 0.296534 Li\n0.794943 0.501987 0.078688 Cr\n0.205060 0.498016 0.578686 Cr\n0.294902 -0.001930 0.015451 Cr\n0.705100 0.001926 0.515450 Cr\n0.662896 0.521496 0.388939 P\n0.337100 0.478506 0.888941 P\n0.162924 0.978500 0.705191 P\n0.837077 0.021496 0.205191 P\n0.989242 0.515286 0.397495 O\n0.010756 0.484717 0.897495 O\n0.447811 0.488380 0.743820 O\n0.552188 0.511617 0.243816 O\n0.530669 0.728141 0.447912 O\n0.469333 0.271862 0.947921 O\n0.030712 0.771825 0.646257 O\n0.052173 0.988484 0.850301 O\n-0.020882 0.830759 0.131080 O\n0.020873 0.169239 0.631076 O\n0.489272 0.984702 0.696653 O\n0.510732 0.015292 0.196652 O\n0.520841 0.330718 0.463002 O\n0.947829 0.011515 0.350300 O\n0.969289 0.228167 0.146251 O\n0.479152 0.669285 0.962999 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09331542753122499,
"volume": 300.0575654077211,
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 19
},
{
"id": "jvasp-52877",
"created_at": "2022-09-04T14:37:06.522126Z",
"updated_at": "2022-09-04T14:37:06.522146Z",
"structure_string": "Mg1 H12 Cl2 O6\n1.0\n4.879763 3.472891 -0.330139\n-4.879763 3.472891 0.330139\n-0.005156 0.000000 6.126307\nMg H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.081860 0.319557 0.318962 H\n0.680443 0.918139 0.318962 H\n0.319556 0.081861 0.681038 H\n0.330805 0.279994 0.286020 H\n0.720006 0.669195 0.286020 H\n0.918139 0.680443 0.681038 H\n0.279994 0.330806 0.713981 H\n0.279038 0.720961 0.013046 H\n0.720961 0.279039 0.986954 H\n0.242816 0.757183 0.263912 H\n0.757183 0.242817 0.736089 H\n0.669194 0.720006 0.713981 H\n0.687862 0.312138 0.390886 Cl\n0.312138 0.687862 0.609114 Cl\n0.742721 0.829951 0.221696 O\n0.796161 0.203838 0.889242 O\n0.203838 0.796162 0.110759 O\n0.257278 0.170050 0.778305 O\n0.829950 0.742722 0.778305 O\n0.170049 0.257279 0.221696 O\n",
"nsites": 21,
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"elements": [
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],
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"formula_full": "Mg1 H12 Cl2 O6",
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{
"id": "jvasp-57296",
"created_at": "2022-09-04T14:36:59.711647Z",
"updated_at": "2022-09-04T14:36:59.711665Z",
"structure_string": "Sr1 Fe2 Se4 O12\n1.0\n0.000000 7.031624 -0.005857\n5.358880 0.000000 0.000000\n0.000000 -0.222410 -7.061623\nSr Fe Se O\n1 2 4 12\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.089563 0.500000 0.728554 Se\n0.707324 0.000000 0.910087 Se\n0.292676 0.000000 0.089913 Se\n0.910437 0.500000 0.271446 Se\n0.187617 0.263599 0.592676 O\n0.105899 0.000000 0.236649 O\n0.187617 0.736401 0.592676 O\n0.812382 0.263599 0.407324 O\n0.231226 0.500000 0.933239 O\n0.812382 0.736401 0.407324 O\n0.436793 0.247577 0.183541 O\n0.563207 0.752423 0.816459 O\n0.768773 0.500000 0.066761 O\n0.436793 0.752423 0.183541 O\n0.894100 0.000000 0.763351 O\n0.563207 0.247577 0.816459 O\n",
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{
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"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.894360 0.000239 -0.000098\n1.446874 4.873270 0.782653\n0.000157 0.011310 4.936361\nLi V Cr O\n2 1 1 4\ndirect\n0.500608 0.998774 0.504237 Li\n0.999393 0.001226 0.995761 Li\n0.749999 0.500000 0.249999 V\n0.250000 0.500000 0.750000 Cr\n0.132408 0.735177 0.375850 O\n0.367591 0.264823 0.124150 O\n0.633584 0.732816 0.871577 O\n0.866416 0.267184 0.628422 O\n",
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{
"id": "jvasp-58337",
"created_at": "2022-09-04T14:37:02.870642Z",
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"structure_string": "K1 Y2 Ti2 S2 O5\n1.0\n3.715041 -0.000000 0.000000\n0.000000 3.715041 -0.000000\n-0.000000 -0.000000 14.895734\nK Y Ti S O\n1 2 2 2 5\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.739980 Y\n0.500000 0.500000 0.260020 Y\n0.000000 0.000000 0.877809 Ti\n0.000000 0.000000 0.122191 Ti\n0.000000 0.000000 0.352256 S\n0.000000 0.000000 0.647744 S\n0.500000 0.000000 0.831324 O\n0.000000 0.500000 0.831324 O\n0.000000 0.500000 0.168676 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.168676 O\n",
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{
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"structure_string": "Ti2 In1 Fe1\n1.0\n3.173705 3.173705 -0.000000\n3.173705 0.000000 -3.173705\n0.000000 3.173705 -3.173705\nTi In Fe\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.749999 0.749999 0.749999 Ti\n0.250000 0.250000 0.250000 In\n0.499999 0.499999 0.499999 Fe\n",
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]
}