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{
"id": "jvasp-33226",
"created_at": "2022-09-04T14:38:32.421025Z",
"updated_at": "2022-09-04T14:38:32.421035Z",
"structure_string": "Sn7 S2 Br10\n1.0\n12.330613 0.031336 -0.105244\n-6.109579 10.707481 0.054806\n0.037629 -0.000960 4.264932\nSn S Br\n7 2 10\ndirect\n0.175966 0.791624 0.268096 Sn\n0.214276 0.429123 0.269301 Sn\n0.047537 0.048796 0.272235 Sn\n0.593974 0.829718 0.278977 Sn\n0.433295 0.126096 0.752578 Sn\n0.695918 0.532693 0.680895 Sn\n0.852414 0.262539 0.745846 Sn\n0.269669 0.031862 0.262513 S\n-0.012342 0.244914 0.261088 S\n0.764442 0.738894 0.255576 Br\n0.503566 0.375131 0.266812 Br\n0.789339 -0.011478 0.766519 Br\n0.482474 0.631189 0.763503 Br\n0.022024 0.810936 0.766113 Br\n0.387188 0.867744 0.765593 Br\n0.129914 0.529863 0.769250 Br\n0.630104 0.125187 0.269879 Br\n0.208626 0.224858 0.768904 Br\n0.855117 0.486410 0.278230 Br\n",
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{
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"structure_string": "Nd4 Sb4 O16\n1.0\n0.000000 7.727277 -0.019958\n5.559478 0.000000 0.000000\n0.000000 -1.348844 -7.600312\nNd Sb O\n4 4 16\ndirect\n0.101408 0.272994 0.850744 Nd\n0.398593 0.772994 0.149256 Nd\n0.898593 0.727006 0.149256 Nd\n0.601408 0.227006 0.850744 Nd\n0.303041 0.769095 0.663257 Sb\n0.196959 0.269094 0.336743 Sb\n0.696960 0.230906 0.336743 Sb\n0.803041 0.730906 0.663257 Sb\n0.699148 0.408070 0.563330 O\n0.800853 0.908071 0.436670 O\n0.371921 0.503723 0.828852 O\n0.128079 0.003723 0.171148 O\n0.628079 0.496277 0.171148 O\n0.871922 0.996278 0.828852 O\n0.556816 0.864630 0.667487 O\n0.827358 0.521442 0.880857 O\n0.443185 0.135371 0.332513 O\n0.056816 0.635371 0.667487 O\n0.199147 0.091930 0.563330 O\n0.672644 0.021441 0.119143 O\n0.172643 0.478559 0.119143 O\n0.327357 0.978559 0.880857 O\n0.943185 0.364630 0.332513 O\n0.300853 0.591930 0.436670 O\n",
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},
{
"id": "jvasp-27139",
"created_at": "2022-09-04T14:38:32.430312Z",
"updated_at": "2022-09-04T14:38:32.430343Z",
"structure_string": "Mg2 V2 O6\n1.0\n4.681248 0.000000 -2.418952\n0.000000 5.254612 0.000000\n0.006138 0.000000 5.751022\nMg V O\n2 2 6\ndirect\n0.575317 0.012821 0.150634 Mg\n0.424683 0.512821 0.849366 Mg\n0.929266 0.012802 0.858529 V\n0.070735 0.512801 0.141471 V\n0.237692 0.262812 -0.000017 O\n0.762309 0.762811 0.000018 O\n0.762291 0.262812 -0.000017 O\n0.237709 0.762811 0.000017 O\n0.765587 0.012756 0.531172 O\n0.234414 0.512756 0.468829 O\n",
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"density_atomic": 0.07065017140076432,
"volume": 141.5424733122702,
"volume_molar": 8.523886978050347,
"formula_full": "Mg2 V2 O6",
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"spacegroup": 63
},
{
"id": "jvasp-21610",
"created_at": "2022-09-04T14:38:32.559833Z",
"updated_at": "2022-09-04T14:38:32.559856Z",
"structure_string": "Mg2 B8 Os6\n1.0\n2.931873 -0.000000 -0.000000\n-1.465937 5.961331 0.000000\n0.000000 -0.000000 9.844566\nMg B Os\n2 8 6\ndirect\n0.499999 0.000000 0.000000 Mg\n0.499999 0.000000 0.500000 Mg\n0.622804 0.245610 0.250000 B\n0.377194 0.754389 0.750000 B\n0.344313 0.688629 0.250000 B\n0.655685 0.311371 0.750000 B\n0.160070 0.320140 0.890108 B\n0.839928 0.679860 0.390108 B\n0.839928 0.679860 0.109893 B\n0.160070 0.320140 0.609893 B\n0.198019 0.396041 0.106965 Os\n0.018030 0.036060 0.750000 Os\n0.981968 0.963940 0.250000 Os\n0.801978 0.603959 0.893035 Os\n0.801978 0.603959 0.606965 Os\n0.198019 0.396041 0.393035 Os\n",
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{
"id": "jvasp-118291",
"created_at": "2022-09-04T14:38:32.437867Z",
"updated_at": "2022-09-04T14:38:32.437886Z",
"structure_string": "Na1 Mo1 F2\n1.0\n2.680115 -0.000000 0.000000\n0.000000 2.680115 0.000000\n-0.000000 0.000000 7.044027\nNa Mo F\n1 1 2\ndirect\n0.500001 0.500001 0.428883 Na\n0.000000 0.000000 0.874805 Mo\n0.000000 0.000000 0.572247 F\n0.500001 0.500001 0.134066 F\n",
"nsites": 4,
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{
"id": "jvasp-56651",
"created_at": "2022-09-04T14:38:32.496818Z",
"updated_at": "2022-09-04T14:38:32.496847Z",
"structure_string": "Rb6 Fe2 O6\n1.0\n6.714635 0.011484 -0.859489\n-1.227353 6.126253 -2.756317\n0.009921 0.061442 6.828673\nRb Fe O\n6 2 6\ndirect\n0.000000 0.260843 0.739156 Rb\n0.000000 0.739157 0.260842 Rb\n0.500000 0.185812 0.814187 Rb\n0.500001 0.814186 0.185812 Rb\n0.344068 0.626237 0.626236 Rb\n0.655934 0.373762 0.373762 Rb\n0.854207 0.831330 0.831330 Fe\n0.145794 0.168668 0.168668 Fe\n0.266365 0.422008 0.154140 O\n0.733635 0.577990 0.845858 O\n0.154949 0.907232 0.907231 O\n0.266365 0.154140 0.422008 O\n0.733636 0.845858 0.577990 O\n0.845052 0.092767 0.092767 O\n",
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"volume": 282.2513756598494,
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"formula_full": "Rb6 Fe2 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-41104",
"created_at": "2022-09-04T14:38:32.502941Z",
"updated_at": "2022-09-04T14:38:32.502972Z",
"structure_string": "Yb2 Sb1 Au1\n1.0\n0.000000 3.685364 3.685364\n3.685364 -0.000000 3.685364\n3.685364 3.685364 0.000000\nYb Sb Au\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.749999 0.749999 0.749999 Sb\n0.249999 0.249999 0.249999 Au\n",
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"volume": 100.108548206983,
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"formula_full": "Yb2 Sb1 Au1",
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},
{
"id": "jvasp-34761",
"created_at": "2022-09-04T14:38:32.503473Z",
"updated_at": "2022-09-04T14:38:32.503506Z",
"structure_string": "K2 Cl2 O6\n1.0\n0.000000 4.630269 0.079100\n5.582849 0.000000 0.000000\n0.000000 -2.417216 -6.572535\nK Cl O\n2 2 6\ndirect\n0.643243 0.250000 0.291943 K\n0.356756 0.750000 0.708056 K\n0.879280 0.250000 0.828469 Cl\n0.120719 0.750000 0.171530 Cl\n0.143146 0.965972 0.304149 O\n0.856853 0.465972 0.695850 O\n0.856853 0.034028 0.695850 O\n0.143146 0.534028 0.304149 O\n0.407302 0.750000 0.118141 O\n0.592697 0.250000 0.881858 O\n",
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{
"id": "jvasp-27279",
"created_at": "2022-09-04T14:38:32.515347Z",
"updated_at": "2022-09-04T14:38:32.515375Z",
"structure_string": "Sm2 S2 I2\n1.0\n4.466650 -0.002525 10.287845\n2.134930 3.923395 10.287845\n-0.004251 -0.002525 11.215645\nSm S I\n2 2 2\ndirect\n0.388334 0.388336 0.388333 Sm\n0.611665 0.611668 0.611664 Sm\n0.301702 0.301704 0.301702 S\n0.698296 0.698300 0.698295 S\n0.116124 0.116124 0.116124 I\n0.883874 0.883879 0.883873 I\n",
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"structure_string": "Sr2 Ni4 Ge2\n1.0\n2.068001 -3.581882 -0.000000\n2.068001 3.581882 0.000000\n-0.000000 0.000000 10.421043\nSr Ni Ge\n2 4 2\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.963851 Ni\n0.333333 0.666667 0.463851 Ni\n0.333333 0.666667 0.036149 Ni\n0.666667 0.333333 0.536149 Ni\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "jvasp-118292",
"created_at": "2022-09-04T14:38:32.450273Z",
"updated_at": "2022-09-04T14:38:32.450297Z",
"structure_string": "Na1 Mo1 F1\n1.0\n2.662107 0.000000 -0.000000\n-0.000000 2.662107 -0.000000\n0.000000 0.000000 6.960750\nNa Mo F\n1 1 1\ndirect\n0.000000 0.000000 0.702041 Na\n0.000000 0.000000 0.282059 Mo\n0.000000 0.000000 -0.004294 F\n",
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{
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"structure_string": "Fe8 O6 F10\n1.0\n0.000000 6.049648 -0.020510\n4.729136 0.000000 0.000000\n0.000000 -2.964172 -9.526152\nFe O F\n8 6 10\ndirect\n0.303934 0.449488 0.356868 Fe\n0.068716 0.504830 0.871973 Fe\n0.564067 0.531499 0.891512 Fe\n0.828338 0.512557 0.397787 Fe\n0.435933 0.031499 0.108487 Fe\n0.171663 0.012557 0.602213 Fe\n0.931284 0.004829 0.128027 Fe\n0.696066 0.949489 0.643132 Fe\n0.241773 0.187788 0.207242 O\n0.115718 0.298572 0.464870 O\n0.367053 0.315481 0.970123 O\n0.632947 0.815482 0.029877 O\n0.884283 0.798573 0.535129 O\n0.758228 0.687788 0.792758 O\n0.740253 0.218643 0.232904 F\n0.389655 0.786424 0.520222 F\n0.136162 0.789714 0.025737 F\n0.516513 0.700361 0.276168 F\n0.013377 0.704646 0.275666 F\n0.259747 0.718643 0.767096 F\n0.863839 0.289714 0.974263 F\n0.610346 0.286424 0.479778 F\n0.986624 0.204645 0.724333 F\n0.483488 0.200361 0.723832 F\n",
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]
}