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{
"id": "jvasp-50619",
"created_at": "2022-09-04T14:37:03.454838Z",
"updated_at": "2022-09-04T14:37:03.454849Z",
"structure_string": "Li4 Fe4 S6\n1.0\n0.000000 6.071346 0.045892\n6.170311 0.000000 0.000000\n0.000000 -3.021808 -6.601425\nLi Fe S\n4 4 6\ndirect\n0.765607 0.395074 0.358744 Li\n0.734394 0.895074 0.641256 Li\n0.265606 0.104926 0.358744 Li\n0.234393 0.604926 0.641255 Li\n0.147742 0.640178 0.021732 Fe\n0.647743 0.859821 0.021732 Fe\n0.352258 0.140178 0.978268 Fe\n0.852258 0.359822 0.978268 Fe\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n0.638991 0.020014 0.303199 S\n0.861010 0.520014 0.696801 S\n0.138990 0.479986 0.303198 S\n0.361009 0.979986 0.696801 S\n",
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{
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"structure_string": "Pd3 Pb2 S2\n1.0\n5.167730 -0.028147 2.678108\n1.616176 4.908584 2.678108\n-0.039125 -0.028147 5.820323\nPd Pb S\n3 2 2\ndirect\n0.000001 -0.000000 0.500000 Pd\n0.500000 -0.000000 0.000000 Pd\n0.000001 0.500000 0.000000 Pd\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.719643 0.719640 0.719642 S\n0.280359 0.280358 0.280358 S\n",
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{
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"created_at": "2022-09-04T14:36:08.914460Z",
"updated_at": "2022-09-04T14:36:08.914486Z",
"structure_string": "Sm2 Cr2 C3\n1.0\n0.000000 -3.487174 -0.000000\n-4.979662 1.743586 1.387751\n-0.031606 -0.000000 -5.695394\nSm Cr C\n2 2 3\ndirect\n0.398328 0.796659 0.181830 Sm\n0.601670 0.203341 0.818170 Sm\n0.159066 0.318135 0.396338 Cr\n0.840932 0.681866 0.603661 Cr\n0.294734 0.589471 0.717886 C\n0.705264 0.410530 0.282114 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 7,
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"elements": [
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"density": 7.388689491101202,
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"volume": 99.05317166362514,
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"formula_full": "Sm2 Cr2 C3",
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"spacegroup": 12
},
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
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"formula_full": "Na8 Mn8 O12",
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{
"id": "jvasp-16695",
"created_at": "2022-09-04T14:37:54.886425Z",
"updated_at": "2022-09-04T14:37:54.886443Z",
"structure_string": "Tm2 Al3 Si2\n1.0\n4.021032 0.000000 0.000000\n-2.010516 4.958907 -0.917088\n0.000000 -0.000312 6.588749\nTm Al Si\n2 3 2\ndirect\n0.381004 0.762011 0.678269 Tm\n0.618995 0.237990 0.321731 Tm\n0.695278 0.390558 0.866556 Al\n0.000000 0.000000 0.000000 Al\n0.304722 0.609444 0.133444 Al\n0.905242 0.810486 0.362112 Si\n0.094757 0.189515 0.637888 Si\n",
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"elements": [
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],
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"density_atomic": 0.05328137049683429,
"volume": 131.37800200570862,
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"formula_full": "Tm2 Al3 Si2",
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{
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"updated_at": "2022-09-04T14:37:16.111467Z",
"structure_string": "Sr3 Al2 Si2\n1.0\n4.126266 -0.000000 -0.857079\n-0.241644 4.676666 -1.163358\n-0.048318 0.027786 10.128538\nSr Al Si\n3 2 2\ndirect\n0.500000 0.000000 -0.000000 Sr\n0.814573 0.814573 0.629145 Sr\n0.185429 0.185429 0.370856 Sr\n0.066993 0.566993 0.133986 Al\n0.933009 0.433009 0.866014 Al\n0.640085 0.640084 0.280168 Si\n0.359917 0.359917 0.719832 Si\n",
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"density_atomic": 0.035824397614494755,
"volume": 195.39756328429542,
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"formula_full": "Sr3 Al2 Si2",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:37:02.623471Z",
"updated_at": "2022-09-04T14:37:02.623490Z",
"structure_string": "Al2 B2 Ru3\n1.0\n2.942844 0.000000 0.000000\n0.000000 2.989205 -0.520602\n0.000000 0.037643 9.058189\nAl B Ru\n2 2 3\ndirect\n0.499999 0.579214 0.158426 Al\n0.499999 0.420787 0.841574 Al\n0.499999 0.722913 0.445824 B\n0.499999 0.277088 0.554176 B\n0.000000 0.825597 0.651193 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.174404 0.348807 Ru\n",
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"formula_full": "Al2 B2 Ru3",
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{
"id": "jvasp-18555",
"created_at": "2022-09-04T14:36:22.522190Z",
"updated_at": "2022-09-04T14:36:22.522215Z",
"structure_string": "Y2 B3 C2\n1.0\n3.293855 0.000000 -0.814789\n0.000000 3.650218 0.000000\n-0.002190 0.000000 7.056390\nY B C\n2 3 2\ndirect\n0.364454 0.500000 0.728908 Y\n0.635547 0.500000 0.271092 Y\n0.217174 0.000000 0.434347 B\n0.000000 0.000000 0.000000 B\n0.782827 0.000000 0.565653 B\n0.104986 0.000000 0.209971 C\n0.895015 0.000000 0.790029 C\n",
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{
"id": "jvasp-43060",
"created_at": "2022-09-04T14:38:07.689655Z",
"updated_at": "2022-09-04T14:38:07.689683Z",
"structure_string": "Na4 Co4 O6\n1.0\n0.000000 5.724506 0.007727\n5.587556 0.000000 0.000000\n0.000000 -2.837232 -5.384052\nNa Co O\n4 4 6\ndirect\n0.140885 0.346882 0.892862 Na\n0.140885 0.153119 0.392862 Na\n0.859116 0.846882 0.607137 Na\n0.859116 0.653119 0.107137 Na\n0.345199 0.628736 0.591824 Co\n0.654801 0.128735 0.908174 Co\n0.345199 0.871265 0.091825 Co\n0.654801 0.371265 0.408174 Co\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.339766 0.925994 0.754508 O\n0.339766 0.574007 0.254509 O\n0.660234 0.425994 0.745490 O\n0.660234 0.074007 0.245491 O\n",
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{
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"created_at": "2022-09-04T14:36:34.959800Z",
"updated_at": "2022-09-04T14:36:34.959821Z",
"structure_string": "Y3 Si2 Ni2\n1.0\n3.996169 -0.008440 -8.014997\n-0.209602 3.948964 -8.035630\n-0.007520 0.008440 8.955974\nY Si Ni\n3 2 2\ndirect\n0.181019 0.681018 0.500000 Y\n0.818982 0.318981 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.361288 0.861287 0.499999 Si\n0.638713 0.138713 0.500000 Si\n0.430941 0.430940 -0.000000 Ni\n0.569060 0.569059 -0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:38:50.265444Z",
"updated_at": "2022-09-04T14:38:50.265473Z",
"structure_string": "Pr12 Ga8 Ni8\n1.0\n5.707116 -0.000000 0.000000\n0.000000 8.157325 0.000000\n-0.000000 -0.000000 13.102760\nPr Ga Ni\n12 8 8\ndirect\n0.148692 0.894876 0.598159 Pr\n0.851309 0.105123 0.098159 Pr\n0.148692 0.605123 0.401841 Pr\n0.851309 0.394876 0.901841 Pr\n0.851309 0.105123 0.401841 Pr\n0.148692 0.894876 0.901841 Pr\n0.851309 0.394876 0.598159 Pr\n0.148692 0.605123 0.098159 Pr\n0.351597 0.247531 0.750000 Pr\n0.648404 0.752469 0.250000 Pr\n0.351597 0.252469 0.250000 Pr\n0.648404 0.747531 0.750000 Pr\n0.354688 0.250000 -0.000000 Ga\n0.645313 0.750000 0.500000 Ga\n0.645313 0.750000 -0.000000 Ga\n0.354688 0.250000 0.500000 Ga\n0.161371 0.898637 0.250000 Ga\n0.838630 0.398638 0.250000 Ga\n0.838630 0.101362 0.750000 Ga\n0.161371 0.601362 0.750000 Ga\n0.384598 0.532573 0.588919 Ni\n0.615403 0.032573 0.588919 Ni\n0.384598 0.967426 0.088919 Ni\n0.615403 0.467426 0.411081 Ni\n0.384598 0.532573 0.911081 Ni\n0.384598 0.967426 0.411081 Ni\n0.615403 0.032573 0.911081 Ni\n0.615403 0.467426 0.088919 Ni\n",
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"volume": 609.9963715716382,
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"formula_full": "Pr12 Ga8 Ni8",
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{
"id": "jvasp-52533",
"created_at": "2022-09-04T14:38:07.371115Z",
"updated_at": "2022-09-04T14:38:07.371140Z",
"structure_string": "Ba6 Br4 O4\n1.0\n0.000000 7.471254 -0.028817\n8.215894 0.000000 0.000000\n0.000000 -3.224382 -7.065624\nBa Br O\n6 4 4\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.405759 0.879085 0.769095 Ba\n0.594241 0.379085 0.730905 Ba\n0.405759 0.620915 0.269095 Ba\n0.594241 0.120915 0.230905 Ba\n0.185127 0.346404 0.926190 Br\n0.185127 0.153596 0.426190 Br\n0.814872 0.846404 0.573810 Br\n0.814872 0.653596 0.073810 Br\n0.341341 0.612496 0.567277 O\n0.658659 0.112497 0.932723 O\n0.341341 0.887503 0.067277 O\n0.658659 0.387503 0.432723 O\n",
"nsites": 14,
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],
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"density": 4.615309406742133,
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"volume": 434.47281275306506,
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"formula_full": "Ba6 Br4 O4",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
}
]
}