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{
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"structure_string": "Sr6 Bi12 B12 O42\n1.0\n4.611073 -7.986612 0.000000\n4.611073 7.986612 0.000000\n0.000000 0.000000 13.249997\nSr Bi B O\n6 12 12 42\ndirect\n0.361762 0.045892 0.750000 Sr\n0.315870 0.361762 0.250000 Sr\n0.684130 0.638238 0.750000 Sr\n0.954108 0.315870 0.750000 Sr\n0.638238 0.954108 0.250000 Sr\n0.045892 0.684130 0.250000 Sr\n0.031154 0.674120 0.908454 Bi\n0.357034 0.031154 0.091546 Bi\n0.031154 0.674120 0.591546 Bi\n0.325880 0.357034 0.591546 Bi\n0.642966 0.968846 0.908454 Bi\n0.674120 0.642966 0.408454 Bi\n0.674120 0.642966 0.091546 Bi\n0.968846 0.325880 0.408454 Bi\n0.357034 0.031154 0.408454 Bi\n0.325880 0.357034 0.908454 Bi\n0.968846 0.325880 0.091546 Bi\n0.642966 0.968846 0.591546 Bi\n0.666667 0.333333 0.365879 B\n0.666667 0.333333 0.584961 B\n0.333333 0.666667 0.415039 B\n0.000000 0.000000 0.883481 B\n0.333333 0.666667 0.084961 B\n0.000000 0.000000 0.383481 B\n0.000000 0.000000 0.616519 B\n0.666667 0.333333 0.134121 B\n0.000000 0.000000 0.116519 B\n0.333333 0.666667 0.865879 B\n0.333333 0.666667 0.634121 B\n0.666667 0.333333 0.915039 B\n0.169202 0.116790 0.382751 O\n0.947589 0.830798 0.117249 O\n0.495301 0.804671 0.414489 O\n0.947589 0.830798 0.382751 O\n0.194695 0.508548 0.631821 O\n0.313853 0.805305 0.868179 O\n0.313853 0.805305 0.631821 O\n0.116790 0.947589 0.617249 O\n0.508548 0.313853 0.368179 O\n0.615871 0.653752 0.250000 O\n0.962119 0.615871 0.750000 O\n0.690630 0.495301 0.914489 O\n0.195329 0.690630 0.414489 O\n0.883210 0.052411 0.117249 O\n0.037881 0.384129 0.250000 O\n0.309370 0.504699 0.085511 O\n0.830798 0.883210 0.617249 O\n0.194695 0.508548 0.868179 O\n0.830798 0.883210 0.882751 O\n0.508548 0.313853 0.131821 O\n0.309370 0.504699 0.414489 O\n0.491452 0.686147 0.631821 O\n0.504699 0.195329 0.585511 O\n0.504699 0.195329 0.914489 O\n0.686147 0.194695 0.368179 O\n0.116790 0.947589 0.882751 O\n0.690630 0.495301 0.585511 O\n0.346248 0.962119 0.250000 O\n0.384129 0.346248 0.750000 O\n0.052411 0.169202 0.617249 O\n0.491452 0.686147 0.868179 O\n0.686147 0.194695 0.131821 O\n0.052411 0.169202 0.882751 O\n0.883210 0.052411 0.382751 O\n0.804671 0.309370 0.914489 O\n0.169202 0.116790 0.117249 O\n0.805305 0.491452 0.131821 O\n0.653752 0.037881 0.750000 O\n0.195329 0.690630 0.085511 O\n0.804671 0.309370 0.585511 O\n0.805305 0.491452 0.368179 O\n0.495301 0.804671 0.085511 O\n",
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"formula_full": "Sr6 Bi12 B12 O42",
"formula_reduced": "SrBi2B2O7",
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{
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"structure_string": "Sr6 Bi2\n1.0\n3.892973 -6.742828 0.000000\n3.892973 6.742828 0.000000\n0.000000 0.000000 6.296381\nSr Bi\n6 2\ndirect\n0.171171 0.342341 0.250000 Sr\n0.657659 0.828829 0.250000 Sr\n0.171171 0.828829 0.250000 Sr\n0.828829 0.657659 0.750000 Sr\n0.342341 0.171171 0.750000 Sr\n0.828829 0.171171 0.750000 Sr\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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"elements": [
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"formula_full": "Sr6 Bi2",
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},
{
"id": "mp-1246737",
"created_at": "2022-09-04T14:45:00.505205Z",
"structure_string": "Sr6 Bi2 N6\n1.0\n8.210564 0.001301 0.000000\n-4.104154 7.110194 0.000000\n0.000000 0.000000 5.343887\nSr Bi N\n6 2 6\ndirect\n0.905161 0.649967 0.250000 Sr\n0.744958 0.094844 0.250000 Sr\n0.349919 0.255124 0.250000 Sr\n0.094839 0.350033 0.750000 Sr\n0.255042 0.905156 0.750000 Sr\n0.650081 0.744876 0.750000 Sr\n0.666624 0.333288 0.750000 Bi\n0.333376 0.666712 0.250000 Bi\n0.904164 0.636910 0.750000 N\n0.732931 0.095897 0.750000 N\n0.362936 0.267069 0.750000 N\n0.095836 0.363090 0.250000 N\n0.267069 0.904103 0.250000 N\n0.637064 0.732931 0.250000 N\n",
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"elements": [
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"chemical_system": "Bi-N-Sr",
"density": 5.469818311061634,
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"volume": 311.9977251555163,
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"formula_full": "Sr6 Bi2 N6",
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},
{
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"created_at": "2022-09-04T14:47:59.374973Z",
"structure_string": "Sr6 Bi4 N8\n1.0\n8.416503 -1.337354 -0.384825\n-7.691282 9.828530 0.000000\n-0.455067 -0.356111 5.558983\nSr Bi N\n6 4 8\ndirect\n0.220476 0.011699 0.062491 Sr\n0.779524 0.791223 0.437509 Sr\n0.779524 0.988301 0.937509 Sr\n0.220476 0.208777 0.562491 Sr\n0.000000 0.669581 0.750000 Sr\n0.000000 0.330419 0.250000 Sr\n0.606242 0.201862 0.655994 Bi\n0.393758 0.595621 0.844006 Bi\n0.393758 0.798138 0.344006 Bi\n0.606242 0.404379 0.155994 Bi\n0.222898 0.002511 0.577904 N\n0.777102 0.779613 0.922096 N\n0.777102 0.997489 0.422096 N\n0.222898 0.220387 0.077904 N\n0.656647 0.256742 0.056241 N\n0.343353 0.600095 0.443759 N\n0.343353 0.743258 0.943759 N\n0.656647 0.399905 0.556241 N\n",
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"elements": [
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"chemical_system": "Bi-N-Sr",
"density": 6.119432744235476,
"density_atomic": 0.045011854327661464,
"volume": 399.8946559492957,
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"formula_full": "Sr6 Bi4 N8",
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{
"id": "mp-1195288",
"created_at": "2022-09-04T14:42:52.301864Z",
"structure_string": "Sr6 Bi4 Se12 O38\n1.0\n17.724122 0.000000 0.000000\n0.000000 7.181884 0.000000\n0.000000 0.242959 7.355603\nSr Bi Se O\n6 4 12 38\ndirect\n0.606318 0.403833 0.936131 Sr\n0.106318 0.596167 0.063869 Sr\n0.393682 0.596167 0.063869 Sr\n0.893682 0.403833 0.936131 Sr\n0.750000 0.640577 0.335244 Sr\n0.250000 0.359423 0.664756 Sr\n0.583740 0.904128 0.661785 Bi\n0.083740 0.095872 0.338215 Bi\n0.416260 0.095872 0.338215 Bi\n0.916260 0.904128 0.661785 Bi\n0.430453 0.617324 0.607803 Se\n0.930453 0.382676 0.392197 Se\n0.569547 0.382676 0.392197 Se\n0.069547 0.617324 0.607803 Se\n0.750000 0.172291 0.608881 Se\n0.250000 0.827709 0.391119 Se\n0.750000 0.687107 0.809918 Se\n0.250000 0.312893 0.190082 Se\n0.580999 0.910368 0.155738 Se\n0.080999 0.089632 0.844262 Se\n0.419001 0.089632 0.844262 Se\n0.919001 0.910368 0.155738 Se\n0.453188 0.857565 0.562548 O\n0.953188 0.142435 0.437452 O\n0.546812 0.142435 0.437452 O\n0.046812 0.857565 0.562548 O\n0.494303 0.590243 0.783381 O\n0.994303 0.409757 0.216619 O\n0.505697 0.409757 0.216619 O\n0.005697 0.590243 0.783381 O\n0.347433 0.631230 0.721183 O\n0.847433 0.368770 0.278817 O\n0.652567 0.368770 0.278817 O\n0.152567 0.631230 0.721183 O\n0.750000 0.961753 0.505593 O\n0.250000 0.038247 0.494407 O\n0.671825 0.139944 0.753361 O\n0.171825 0.860056 0.246639 O\n0.328175 0.860056 0.246639 O\n0.828175 0.139944 0.753361 O\n0.750000 0.517184 0.980090 O\n0.250000 0.482816 0.019910 O\n0.675048 0.612098 0.675554 O\n0.175048 0.387902 0.324446 O\n0.324952 0.387902 0.324446 O\n0.824952 0.612098 0.675554 O\n0.605021 0.769414 0.978955 O\n0.105021 0.230586 0.021045 O\n0.394979 0.230586 0.021045 O\n0.894979 0.769414 0.978955 O\n0.609859 0.775706 0.341116 O\n0.109859 0.224294 0.658884 O\n0.390141 0.224294 0.658884 O\n0.890141 0.775706 0.341116 O\n0.482041 0.878907 0.164882 O\n0.982041 0.121093 0.835118 O\n0.517959 0.121093 0.835118 O\n0.017959 0.878907 0.164882 O\n0.750000 0.968431 0.148455 O\n0.250000 0.031569 0.851545 O\n",
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"density": 5.173504044735936,
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"formula_full": "Sr6 Bi4 Se12 O38",
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"spacegroup": 11
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{
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"created_at": "2022-09-04T14:44:54.594654Z",
"structure_string": "Sr6 Bi6 N10\n1.0\n6.377823 0.224589 0.622614\n-0.492243 7.043793 0.128723\n-1.638252 -2.815578 10.465345\nSr Bi N\n6 6 10\ndirect\n0.770720 0.389324 0.552372 Sr\n0.229280 0.610676 0.447628 Sr\n0.658525 0.799080 0.886286 Sr\n0.341475 0.200920 0.113714 Sr\n0.683452 0.788645 0.271614 Sr\n0.316548 0.211355 0.728386 Sr\n0.878458 0.288373 0.900262 Bi\n0.121542 0.711627 0.099738 Bi\n0.728540 0.931689 0.598017 Bi\n0.271460 0.068311 0.401983 Bi\n0.165538 0.741112 0.775026 Bi\n0.834462 0.258888 0.224974 Bi\n0.948409 0.984312 0.770631 N\n0.051591 0.015688 0.229369 N\n0.832502 0.685670 0.468557 N\n0.167498 0.314330 0.531443 N\n0.665835 0.410634 0.785892 N\n0.334165 0.589366 0.214108 N\n0.425580 0.850209 0.682045 N\n0.574420 0.149791 0.317955 N\n0.301856 0.840078 0.970285 N\n0.698144 0.159922 0.029715 N\n",
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{
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"structure_string": "Sr6 Ca12 V14 Bi2 O56\n1.0\n5.577749 9.646241 0.000000\n-5.577749 9.646241 0.000000\n0.000000 6.387017 12.903487\nSr Ca V Bi O\n6 12 14 2 56\ndirect\n0.554170 0.468965 0.020831 Sr\n0.955322 0.055545 0.019870 Sr\n0.970329 0.452809 0.016539 Sr\n0.055545 0.955322 0.519870 Sr\n0.452809 0.970329 0.516539 Sr\n0.468965 0.554170 0.520831 Sr\n0.501718 0.005103 0.998463 Ca\n0.566203 0.075994 0.201768 Ca\n0.568180 0.661887 0.200256 Ca\n0.158282 0.064372 0.200883 Ca\n0.661887 0.568180 0.700256 Ca\n0.064372 0.158282 0.700883 Ca\n0.075994 0.566203 0.701768 Ca\n0.005103 0.501718 0.498463 Ca\n0.945236 0.848682 0.296520 Ca\n0.349208 0.414769 0.296717 Ca\n0.848682 0.945236 0.796520 Ca\n0.414769 0.349208 0.796717 Ca\n0.769584 0.267932 0.194660 V\n0.692089 0.220760 0.896873 V\n0.719771 0.693007 0.896575 V\n0.192480 0.190292 0.896496 V\n0.779385 0.307419 0.595800 V\n0.808691 0.814731 0.598449 V\n0.693007 0.719771 0.396575 V\n0.315635 0.278443 0.597983 V\n0.190292 0.192480 0.396496 V\n0.220760 0.692089 0.396873 V\n0.814731 0.808691 0.098449 V\n0.278443 0.315635 0.097983 V\n0.307419 0.779385 0.095800 V\n0.267932 0.769584 0.694660 V\n0.908468 0.443630 0.292797 Bi\n0.443630 0.908468 0.792797 Bi\n0.601880 0.269765 0.230222 O\n0.772797 0.402818 0.229857 O\n0.900467 0.101000 0.229570 O\n0.665822 0.183183 0.029325 O\n0.684070 0.620133 0.028124 O\n0.812998 0.313387 0.060760 O\n0.618986 0.140777 0.865081 O\n0.640180 0.878265 0.867102 O\n0.644503 0.643562 0.839903 O\n0.605079 0.403278 0.855065 O\n0.121296 0.166496 0.028380 O\n0.873197 0.151205 0.843798 O\n0.901400 0.638266 0.853998 O\n0.604321 0.397232 0.660128 O\n0.130991 0.370690 0.843004 O\n0.621321 0.885850 0.641611 O\n0.144969 0.097465 0.854388 O\n0.377859 0.119377 0.865633 O\n0.854120 0.125145 0.639540 O\n0.898246 0.840220 0.659665 O\n0.620133 0.684070 0.528124 O\n0.875202 0.371955 0.620744 O\n0.870062 0.630184 0.626763 O\n0.130783 0.371666 0.627585 O\n0.783152 0.359601 0.466033 O\n0.859600 0.878762 0.469080 O\n0.643562 0.644503 0.339903 O\n0.341784 0.097719 0.659965 O\n0.638266 0.901400 0.353998 O\n0.383318 0.351966 0.639852 O\n0.166496 0.121296 0.528380 O\n0.183183 0.665822 0.529325 O\n0.878265 0.640180 0.367102 O\n0.119377 0.377859 0.365633 O\n0.140777 0.618986 0.365081 O\n0.377331 0.291809 0.468441 O\n0.151205 0.873197 0.343798 O\n0.097465 0.144969 0.354388 O\n0.630184 0.870062 0.126763 O\n0.840220 0.898246 0.159665 O\n0.370690 0.130991 0.343004 O\n0.885850 0.621321 0.141611 O\n0.403278 0.605079 0.355065 O\n0.097719 0.341784 0.159965 O\n0.125145 0.854120 0.139540 O\n0.878762 0.859600 0.969080 O\n0.351966 0.383318 0.139852 O\n0.397232 0.604321 0.160128 O\n0.371666 0.130783 0.127585 O\n0.371955 0.875202 0.120744 O\n0.291809 0.377331 0.968441 O\n0.359601 0.783152 0.966033 O\n0.101000 0.900467 0.729570 O\n0.269765 0.601880 0.730222 O\n0.402818 0.772797 0.729857 O\n0.313387 0.812998 0.560760 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
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"V",
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"O"
],
"chemical_system": "Bi-Ca-O-Sr-V",
"density": 3.6280792101645747,
"density_atomic": 0.06481691401603348,
"volume": 1388.5264574264843,
"volume_molar": 9.29100197289604,
"formula_full": "Sr6 Ca12 V14 Bi2 O56",
"formula_reduced": "Sr3Ca6V7BiO28",
"formula_anonymous": "AB3C6D7E28",
"energy": -708.8103165,
"energy_per_atom": -7.875670183333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.5383165,
"band_gap": 3.6044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.177000Z",
"spacegroup": 9
},
{
"id": "mp-1218668",
"created_at": "2022-09-04T14:41:24.655153Z",
"structure_string": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20\n1.0\n3.770482 0.000000 0.000000\n0.000000 11.629246 0.000000\n0.000000 0.000000 12.131666\nSr Ca Y Ti Cu Hg O\n6 1 2 1 6 2 20\ndirect\n0.500000 0.000000 0.774672 Sr\n0.500000 0.337556 0.795305 Sr\n0.500000 0.662444 0.795305 Sr\n0.500000 0.000000 0.225328 Sr\n0.500000 0.337556 0.204695 Sr\n0.500000 0.662444 0.204695 Sr\n0.500000 0.000000 0.500000 Ca\n0.500000 0.332072 0.500000 Y\n0.500000 0.667928 0.500000 Y\n0.000000 0.500000 0.000000 Ti\n0.000000 0.833477 0.633526 Cu\n0.000000 0.166523 0.633526 Cu\n0.000000 0.500000 0.635660 Cu\n0.000000 0.833477 0.366474 Cu\n0.000000 0.166523 0.366474 Cu\n0.000000 0.500000 0.364340 Cu\n0.000000 0.830976 0.000000 Hg\n0.000000 0.169024 0.000000 Hg\n0.000000 0.000000 0.631204 O\n0.000000 0.333738 0.622940 O\n0.000000 0.666262 0.622940 O\n0.500000 0.827874 0.624154 O\n0.500000 0.172126 0.624154 O\n0.500000 0.500000 0.620923 O\n0.000000 0.000000 0.368796 O\n0.000000 0.333738 0.377060 O\n0.000000 0.666262 0.377060 O\n0.500000 0.827874 0.375846 O\n0.500000 0.172126 0.375846 O\n0.500000 0.500000 0.379077 O\n0.000000 0.835465 0.832803 O\n0.000000 0.164535 0.832803 O\n0.000000 0.500000 0.844771 O\n0.000000 0.835465 0.167197 O\n0.000000 0.164535 0.167197 O\n0.000000 0.500000 0.155229 O\n0.500000 0.386503 0.000000 O\n0.500000 0.613497 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ca-Cu-Hg-O-Sr-Ti-Y",
"density": 5.912103300903352,
"density_atomic": 0.07143560417097551,
"volume": 531.9476252913041,
"volume_molar": 8.430167043294656,
"formula_full": "Sr6 Ca1 Y2 Ti1 Cu6 Hg2 O20",
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"formula_anonymous": "ABC2D2E6F6G20",
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"updated_at": "2021-11-28T01:35:23.250000Z",
"spacegroup": 47
}
]
}