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{
"id": "jvasp-28460",
"created_at": "2022-09-04T14:36:37.697023Z",
"updated_at": "2022-09-04T14:36:37.697044Z",
"structure_string": "Te2 Mo1 W2 Se4\n1.0\n3.404704 0.002686 0.139145\n-1.701892 2.948891 -0.137020\n0.879407 -0.519359 20.477227\nTe Mo W Se\n2 1 2 4\ndirect\n0.585883 0.412954 0.586613 Te\n0.523823 0.474753 0.771239 Te\n0.668919 0.331274 0.340903 Mo\n0.442889 0.558152 0.021093 W\n0.221512 0.777204 0.678980 W\n0.308410 0.691620 0.421655 Se\n0.803469 0.197651 0.939989 Se\n0.748982 0.251982 0.102149 Se\n0.362716 0.637610 0.260221 Se\n",
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{
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"structure_string": "Te4 Mo1 W2 S2\n1.0\n3.438960 0.000000 0.000000\n-1.719480 2.978245 0.000000\n0.000000 0.000000 21.154306\nTe Mo W S\n4 1 2 2\ndirect\n0.666685 0.333369 0.945705 Te\n0.666682 0.333363 0.571249 Te\n0.666682 0.333363 0.122716 Te\n0.666685 0.333369 0.748259 Te\n0.666616 0.333231 0.346982 Mo\n0.333346 0.666693 0.034153 W\n0.333346 0.666693 0.659812 W\n0.333282 0.666564 0.417468 S\n0.333282 0.666564 0.276497 S\n",
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},
{
"id": "jvasp-103990",
"created_at": "2022-09-04T14:36:50.000781Z",
"updated_at": "2022-09-04T14:36:50.000803Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960950 -0.000582 -0.002379\n-1.979375 5.898601 -1.563372\n0.004987 -0.052042 10.401862\nSn H C Cl\n2 8 4 4\ndirect\n0.974004 0.964871 0.728478 Sn\n0.966969 0.964889 0.228481 Sn\n0.152677 0.786663 0.411856 H\n0.330287 0.143687 0.045198 H\n0.610942 0.786123 0.911820 H\n0.788501 0.143063 0.545055 H\n0.257015 0.193855 0.550343 H\n0.911886 0.193613 0.050294 H\n0.029401 0.736282 0.906689 H\n0.684142 0.735787 0.406603 H\n0.944386 0.867089 0.418850 C\n-0.003269 0.062592 0.538086 C\n0.041726 0.062728 0.038119 C\n0.899482 0.867124 0.918868 C\n0.327734 0.662814 0.138060 Cl\n0.629692 0.266964 0.318917 Cl\n0.311402 0.662779 0.638081 Cl\n0.613376 0.266962 0.818860 Cl\n",
"nsites": 18,
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"elements": [
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"volume": 242.6953453238366,
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{
"id": "jvasp-28520",
"created_at": "2022-09-04T14:36:49.983376Z",
"updated_at": "2022-09-04T14:36:49.983400Z",
"structure_string": "Mo1 W2 Se2 S4\n1.0\n3.235852 0.000001 0.000000\n-1.617925 2.799706 0.120304\n0.000003 1.061023 19.196226\nMo W Se S\n1 2 2 4\ndirect\n0.444721 0.889440 0.013255 Mo\n0.223297 0.446596 0.676824 W\n0.665289 0.330579 0.350884 W\n0.808037 0.616073 -0.075897 Se\n0.748057 0.496112 0.102424 Se\n0.304524 0.609044 0.432447 S\n0.584069 0.168140 0.595249 S\n0.529212 0.058424 0.758367 S\n0.359396 0.718791 0.269288 S\n",
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"density_atomic": 0.051875011572173856,
"volume": 173.49393720092522,
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"formula_full": "Mo1 W2 Se2 S4",
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{
"id": "jvasp-11783",
"created_at": "2022-09-04T14:37:01.817178Z",
"updated_at": "2022-09-04T14:37:01.817198Z",
"structure_string": "Na8 W2 N4 O4\n1.0\n5.870083 0.011829 -0.010713\n2.055656 5.529214 0.009567\n2.845947 0.078898 8.460167\nNa W N O\n8 2 4 4\ndirect\n0.242026 0.763371 0.983017 Na\n0.757974 0.236628 0.016983 Na\n0.053754 0.759738 0.403590 Na\n0.946246 0.240262 0.596411 Na\n0.479184 0.741377 0.553151 Na\n0.520816 0.258623 0.446850 Na\n0.612893 0.722378 0.186834 Na\n0.387107 0.277621 0.813167 Na\n0.159803 0.282185 0.235059 W\n0.840197 0.717815 0.764942 W\n0.297805 0.037930 0.360275 N\n0.157643 0.542598 0.645522 N\n0.842357 0.457402 0.354479 N\n0.702195 0.962070 0.639726 N\n0.640416 0.511380 0.816448 O\n0.150502 0.158204 0.051971 O\n0.359584 0.488620 0.183553 O\n0.849498 0.841796 0.948030 O\n",
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"elements": [
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{
"id": "jvasp-103744",
"created_at": "2022-09-04T14:36:50.988994Z",
"updated_at": "2022-09-04T14:36:50.989017Z",
"structure_string": "Co1 H4 Cl2 O2\n1.0\n3.531260 0.081773 -0.356808\n-0.661240 5.403090 -0.789693\n0.100765 -0.062569 5.499106\nCo H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.837126 0.220078 0.602598 H\n0.162876 0.397404 0.779923 H\n0.837124 0.602596 0.220079 H\n0.162876 0.779921 0.397404 H\n0.559316 0.240844 0.240844 Cl\n0.440684 0.759154 0.759155 Cl\n1.000000 0.760369 0.239630 O\n1.000001 0.239628 0.760372 O\n",
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"elements": [
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"density_atomic": 0.08553731683356308,
"volume": 105.21723539109875,
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"formula_full": "Co1 H4 Cl2 O2",
"formula_reduced": "CoH4(ClO)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
},
{
"id": "jvasp-104001",
"created_at": "2022-09-04T14:36:52.150381Z",
"updated_at": "2022-09-04T14:36:52.150399Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.736221 0.019561 0.942737\n1.888046 5.348108 2.217512\n0.256653 -0.040552 6.765463\nSn H C F\n2 8 4 4\ndirect\n0.601989 0.546911 0.517667 Sn\n0.835081 0.018134 0.018330 Sn\n0.043858 0.267236 0.158606 H\n0.393164 0.297876 0.377354 H\n0.729920 0.095575 0.496895 H\n0.707094 0.469500 0.039068 H\n0.486335 0.880887 0.721830 H\n0.222660 0.582527 0.991710 H\n0.950739 0.684184 0.814143 H\n0.214415 0.982545 0.544258 H\n0.630740 0.271804 0.375973 C\n0.806291 0.293283 0.159991 C\n0.326809 0.825622 0.674899 C\n0.110262 0.739451 0.861071 C\n0.482418 0.860694 0.180153 F\n0.954604 0.704387 0.355769 F\n0.959937 0.332110 0.704281 F\n0.477196 0.233000 0.831657 F\n",
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{
"id": "jvasp-34477",
"created_at": "2022-09-04T14:37:19.286789Z",
"updated_at": "2022-09-04T14:37:19.286815Z",
"structure_string": "K2 Th1 Cu2 S4\n1.0\n4.019043 0.000000 0.000000\n-2.009522 6.829810 -2.478878\n0.000000 -0.000868 7.568253\nK Th Cu S\n2 1 2 4\ndirect\n0.137684 0.275367 0.564045 K\n0.862315 0.724632 0.435954 K\n0.000000 0.000000 0.000000 Th\n0.680881 0.361762 0.989377 Cu\n0.319119 0.638237 0.010622 Cu\n0.521804 0.043608 0.758469 S\n0.478196 0.956391 0.241530 S\n0.203018 0.406035 0.179348 S\n0.796982 0.593965 0.820651 S\n",
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{
"id": "jvasp-28515",
"created_at": "2022-09-04T14:37:07.132235Z",
"updated_at": "2022-09-04T14:37:07.132248Z",
"structure_string": "Te2 Mo1 W2 S4\n1.0\n3.308792 0.000010 -0.000001\n-1.654388 2.865504 0.000002\n-0.000019 0.000014 30.334465\nTe Mo W S\n2 1 2 4\ndirect\n0.666640 0.333284 0.514816 Te\n0.666643 0.333286 0.641597 Te\n0.666691 0.333381 0.346946 Mo\n0.333311 0.666620 0.115741 W\n0.333307 0.666619 0.578298 W\n0.333358 0.666712 0.397306 S\n0.666642 0.333285 0.065233 S\n0.666643 0.333289 0.166331 S\n0.333357 0.666713 0.296573 S\n",
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"formula_full": "Te2 Mo1 W2 S4",
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{
"id": "jvasp-28466",
"created_at": "2022-09-04T14:37:07.015178Z",
"updated_at": "2022-09-04T14:37:07.015188Z",
"structure_string": "Mo1 W2 Se4 S2\n1.0\n3.281595 0.000000 -0.000000\n-1.640797 2.841859 -0.000000\n0.000000 -0.000000 20.016525\nMo W Se S\n1 2 4 2\ndirect\n0.665818 0.331638 0.346982 Mo\n0.333742 0.667487 0.027008 W\n0.333742 0.667487 0.666957 W\n0.667084 0.334171 -0.057896 Se\n0.667080 0.334162 0.582049 Se\n0.667080 0.334162 0.111916 Se\n0.667084 0.334171 0.751860 Se\n0.332480 0.664963 0.423871 S\n0.332480 0.664963 0.270094 S\n",
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{
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"created_at": "2022-09-04T14:37:28.960522Z",
"updated_at": "2022-09-04T14:37:28.960547Z",
"structure_string": "Rb4 Li4 Si2 O8\n1.0\n5.487821 -0.008386 0.024820\n0.416728 5.638290 0.008015\n2.259027 0.799898 8.348583\nRb Li Si O\n4 4 2 8\ndirect\n0.471503 0.847312 0.734767 Rb\n0.528498 0.152688 0.265232 Rb\n0.789136 0.724576 0.020865 Rb\n0.210865 0.275423 0.979134 Rb\n0.929790 0.184335 0.437997 Li\n0.070211 0.815664 0.562002 Li\n0.696042 0.592548 0.420126 Li\n0.303959 0.407451 0.579873 Li\n0.853517 0.313948 0.721273 Si\n0.146484 0.686051 0.278726 Si\n0.001018 0.561584 0.719236 O\n-0.001016 0.438417 0.280763 O\n0.917672 0.866057 0.381937 O\n0.082329 0.133943 0.618062 O\n0.268886 0.794309 0.094015 O\n0.731115 0.205691 0.905984 O\n0.362416 0.641657 0.385668 O\n0.637585 0.358342 0.614331 O\n",
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{
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"created_at": "2022-09-04T14:37:28.461349Z",
"updated_at": "2022-09-04T14:37:28.461370Z",
"structure_string": "Mo2 W1 Se4 S2\n1.0\n3.278356 0.000000 -0.000000\n-1.639178 2.839141 -0.000010\n-0.000000 -0.000104 28.328847\nMo W Se S\n2 1 4 2\ndirect\n0.333307 0.666615 0.115413 Mo\n0.666675 0.333348 0.349536 Mo\n0.333332 0.666662 0.575997 W\n0.333343 0.666687 0.409202 Se\n0.666643 0.333282 0.055796 Se\n0.666641 0.333281 0.175108 Se\n0.333337 0.666674 0.289853 Se\n0.666661 0.333320 0.521386 S\n0.666668 0.333333 0.630550 S\n",
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"formula_full": "Mo2 W1 Se4 S2",
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}