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{
"id": "mp-1040917",
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{
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"created_at": "2022-09-04T14:43:21.494258Z",
"structure_string": "Ba6 Mn4 Si12 Cl3 O34\n1.0\n6.996212 0.000000 0.000000\n0.000000 9.791611 0.000000\n0.000000 0.032396 13.369790\nBa Mn Si Cl O\n6 4 12 3 34\ndirect\n0.500000 0.505906 0.755490 Ba\n0.500000 0.475270 0.239299 Ba\n0.000000 0.646305 0.473622 Ba\n0.000000 0.351813 0.974131 Ba\n0.500000 0.984877 0.426948 Ba\n0.500000 0.036519 0.920578 Ba\n0.000000 0.372110 0.292655 Mn\n0.000000 0.629293 0.790759 Mn\n0.000000 0.018167 0.514872 Mn\n0.000000 0.981494 0.013251 Mn\n0.268271 0.841121 0.672251 Si\n0.731729 0.841121 0.672251 Si\n0.731718 0.156898 0.171376 Si\n0.268282 0.156898 0.171376 Si\n0.732959 0.302496 0.486987 Si\n0.267041 0.302496 0.486987 Si\n0.267303 0.699473 0.985739 Si\n0.732697 0.699473 0.985739 Si\n0.000000 0.328830 0.664036 Si\n0.000000 0.671638 0.163763 Si\n0.000000 0.047885 0.772745 Si\n0.000000 0.951401 0.273651 Si\n0.500000 0.676478 0.415450 Cl\n0.500000 0.203380 0.733824 Cl\n0.500000 0.355780 0.977820 Cl\n0.813096 0.370596 0.592932 O\n0.186904 0.370596 0.592932 O\n0.190180 0.633557 0.094284 O\n0.809820 0.633557 0.094284 O\n0.187849 0.947521 0.757973 O\n0.812151 0.947521 0.757973 O\n0.808476 0.047444 0.257171 O\n0.191524 0.047444 0.257171 O\n0.198994 0.683894 0.692792 O\n0.801006 0.683894 0.692792 O\n0.800105 0.313256 0.192731 O\n0.199895 0.313256 0.192731 O\n0.796506 0.144853 0.474300 O\n0.203494 0.144853 0.474300 O\n0.204577 0.857915 0.974356 O\n0.795423 0.857915 0.974356 O\n0.000000 0.414690 0.765609 O\n0.000000 0.586848 0.265347 O\n0.000000 0.160827 0.680030 O\n0.000000 0.839246 0.180868 O\n0.000000 0.886240 0.382210 O\n0.000000 0.113575 0.881711 O\n0.207870 0.889888 0.560752 O\n0.792130 0.889888 0.560752 O\n0.794619 0.107772 0.060615 O\n0.205381 0.107772 0.060615 O\n0.500000 0.302386 0.491643 O\n0.500000 0.698234 0.993904 O\n0.500000 0.841575 0.688627 O\n0.500000 0.151693 0.190874 O\n0.794235 0.402358 0.394341 O\n0.205765 0.402358 0.394341 O\n0.202201 0.600925 0.894123 O\n0.797799 0.600925 0.894123 O\n",
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"formula_full": "Ba6 Mn4 Si12 Cl3 O34",
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"energy": -469.25097321,
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{
"id": "mp-695983",
"created_at": "2022-09-04T14:48:15.704768Z",
"structure_string": "Ca4 Fe4 Si10 H2 O30\n1.0\n6.790282 0.000000 0.000000\n-0.532278 7.570165 0.000000\n-0.373595 -2.961599 11.383106\nCa Fe Si H O\n4 4 10 2 30\ndirect\n0.859688 0.219200 0.058311 Ca\n0.140312 0.780800 0.941689 Ca\n0.700795 0.762086 0.477606 Ca\n0.299205 0.237914 0.522394 Ca\n0.939649 0.405713 0.355452 Fe\n0.060351 0.594287 0.644548 Fe\n0.814382 0.953868 0.764570 Fe\n0.185618 0.046132 0.235430 Fe\n0.658605 0.714482 0.946228 Si\n0.341395 0.285518 0.053772 Si\n0.575033 0.539699 0.685575 Si\n0.424967 0.460301 0.314425 Si\n0.789016 0.194349 0.554106 Si\n0.210984 0.805651 0.445894 Si\n0.690831 0.012316 0.285439 Si\n0.309169 0.987684 0.714561 Si\n0.892589 0.674261 0.164019 Si\n0.107411 0.325739 0.835981 Si\n0.522167 0.114299 0.905132 H\n0.477833 0.885701 0.094868 H\n0.464785 0.803215 0.011050 O\n0.535215 0.196785 0.988950 O\n0.816550 0.870796 0.919226 O\n0.183450 0.129204 0.080774 O\n0.566898 0.566683 0.827987 O\n0.433102 0.433317 0.172013 O\n0.751849 0.683913 0.660121 O\n0.248151 0.316087 0.339879 O\n0.636851 0.453932 0.378804 O\n0.363149 0.546068 0.621196 O\n0.626628 0.323612 0.627438 O\n0.373372 0.676388 0.372562 O\n0.838121 0.031808 0.615302 O\n0.161879 0.968192 0.384698 O\n0.972930 0.321109 0.524332 O\n0.027070 0.678891 0.475668 O\n0.662413 0.073987 0.430080 O\n0.337587 0.926013 0.569920 O\n0.875881 0.128052 0.244215 O\n0.124119 0.871948 0.755785 O\n0.520357 0.982610 0.781440 O\n0.479643 0.017390 0.218560 O\n0.751149 0.796985 0.263553 O\n0.248851 0.203015 0.736447 O\n0.938887 0.490334 0.200442 O\n0.061113 0.509666 0.799558 O\n0.918620 0.194861 0.858226 O\n0.081380 0.805139 0.141774 O\n0.772072 0.608566 0.032535 O\n0.227928 0.391434 0.967465 O\n",
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"formula_full": "Ca4 Fe4 Si10 H2 O30",
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{
"id": "mp-765739",
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"structure_string": "V8 O8 F8\n1.0\n3.098006 0.000000 0.000000\n0.000000 4.748790 0.000000\n0.000000 0.832793 18.979592\nV O F\n8 8 8\ndirect\n0.000000 0.922278 0.124250 V\n0.000000 0.077722 0.875750 V\n0.000000 0.979007 0.374983 V\n0.000000 0.020993 0.625017 V\n0.500000 0.500000 0.000000 V\n0.500000 0.543984 0.750305 V\n0.500000 0.456016 0.249695 V\n0.500000 0.500000 0.500000 V\n0.500000 0.770594 0.073351 O\n0.000000 0.735275 0.700753 O\n0.000000 0.693634 0.450406 O\n0.000000 0.654959 0.200950 O\n0.000000 0.264725 0.299247 O\n0.000000 0.345041 0.799050 O\n0.000000 0.306366 0.549594 O\n0.500000 0.229406 0.926649 O\n0.500000 0.772999 0.326672 F\n0.500000 0.814833 0.576759 F\n0.500000 0.841729 0.829003 F\n0.000000 0.715495 0.949462 F\n0.000000 0.284505 0.050538 F\n0.500000 0.158271 0.170997 F\n0.500000 0.185167 0.423241 F\n0.500000 0.227001 0.673328 F\n",
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{
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"structure_string": "In2 Si14 N20\n1.0\n6.831243 0.000000 0.023910\n0.000000 6.841824 0.000000\n-2.600335 0.000000 9.379318\nIn Si N\n2 14 20\ndirect\n0.962878 0.997993 0.672893 In\n0.962878 0.002007 0.172893 In\n0.540701 0.978146 0.826297 Si\n0.540701 0.021854 0.326297 Si\n0.355453 0.022221 0.019893 Si\n0.355453 0.977779 0.519893 Si\n0.109131 0.400416 0.074762 Si\n0.109131 0.599584 0.574762 Si\n0.662906 0.366260 0.992460 Si\n0.662906 0.633740 0.492460 Si\n0.848707 0.617923 0.807456 Si\n0.848707 0.382077 0.307456 Si\n0.298075 0.617514 0.883480 Si\n0.298075 0.382486 0.383480 Si\n0.484109 0.369446 0.687573 Si\n0.484109 0.630554 0.187573 Si\n0.745395 0.843482 0.816788 N\n0.745395 0.156518 0.316788 N\n0.562016 0.135293 0.973175 N\n0.562016 0.864707 0.473175 N\n0.323564 0.867855 0.868470 N\n0.323564 0.132145 0.368470 N\n0.156205 0.162261 0.034335 N\n0.156205 0.837739 0.534335 N\n0.287959 0.504115 0.723685 N\n0.287959 0.495885 0.223685 N\n0.447538 0.119190 0.672921 N\n0.447538 0.880810 0.172921 N\n0.884743 0.384546 0.131146 N\n0.884743 0.615454 0.631146 N\n0.077737 0.570841 0.934703 N\n0.077737 0.429159 0.434703 N\n0.699092 0.419083 0.825257 N\n0.699092 0.580917 0.325257 N\n0.496090 0.537895 0.024007 N\n0.496090 0.462105 0.524007 N\n",
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{
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{
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{
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"structure_string": "Mg2 Mn1 W1 O6\n1.0\n3.194618 4.554391 0.000000\n-3.194618 4.554391 0.000000\n0.000000 2.911769 4.442515\nMg Mn W O\n2 1 1 6\ndirect\n0.926518 0.658052 0.748066 Mg\n0.341948 0.073482 0.251934 Mg\n0.542932 0.457068 0.500000 Mn\n0.944886 0.055114 0.000000 W\n0.187694 0.306362 0.903898 O\n0.693638 0.812306 0.096102 O\n0.182731 0.892002 0.701619 O\n0.107998 0.817269 0.298381 O\n0.811497 0.372587 0.700310 O\n0.627413 0.188503 0.299690 O\n",
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