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{
"id": "mp-866495",
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"structure_string": "Ca4 Sn4 S12\n1.0\n8.111912 0.000000 0.000000\n0.000000 7.874281 0.000000\n0.000000 3.677825 7.878180\nCa Sn S\n4 4 12\ndirect\n0.097364 0.880602 0.356760 Ca\n0.597364 0.119398 0.143240 Ca\n0.902636 0.119398 0.643240 Ca\n0.402636 0.880602 0.856760 Ca\n0.324363 0.388676 0.450348 Sn\n0.824363 0.611324 0.049652 Sn\n0.675637 0.611324 0.549652 Sn\n0.175637 0.388676 0.950348 Sn\n0.568244 0.269709 0.630877 S\n0.068244 0.730291 0.869123 S\n0.431756 0.730291 0.369123 S\n0.931756 0.269709 0.130877 S\n0.387206 0.462600 0.141921 S\n0.887206 0.537400 0.358079 S\n0.612794 0.537400 0.858079 S\n0.112794 0.462600 0.641921 S\n0.279379 0.064426 0.046110 S\n0.779379 0.935574 0.453890 S\n0.720621 0.935574 0.953890 S\n0.220621 0.064426 0.546110 S\n",
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{
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{
"id": "mp-777272",
"created_at": "2022-09-04T14:39:34.821007Z",
"structure_string": "Li5 Mn8 B8 O24\n1.0\n-5.267437 0.000000 0.000000\n-0.026365 -9.146904 0.000000\n2.512138 4.291712 10.330186\nLi Mn B O\n5 8 8 24\ndirect\n0.998398 0.972696 0.827250 Li\n0.718823 0.734780 0.314667 Li\n0.520709 0.496473 0.843753 Li\n0.232556 0.264577 0.346959 Li\n0.218450 0.224216 0.601924 Li\n0.758336 0.429638 0.378275 Mn\n0.735838 0.040145 0.611772 Mn\n0.454984 0.153909 0.119288 Mn\n0.524794 0.861301 0.874073 Mn\n0.255622 0.938379 0.362184 Mn\n0.012565 0.642121 0.114622 Mn\n0.236980 0.580474 0.623312 Mn\n0.021057 0.329576 0.870933 Mn\n0.953707 0.329313 0.142605 B\n0.773417 0.108485 0.381167 B\n0.731749 0.384948 0.620697 B\n0.481782 0.813723 0.112899 B\n0.517708 0.175385 0.863448 B\n0.262499 0.601027 0.363070 B\n0.253371 0.902224 0.634969 B\n0.029501 0.683860 0.876652 B\n0.726614 0.357516 0.191263 O\n0.642069 0.705910 0.132214 O\n0.844056 0.472933 0.563854 O\n0.887366 0.280963 0.661229 O\n0.545098 0.918910 0.057755 O\n0.936537 0.574361 0.921687 O\n0.668728 0.983028 0.401995 O\n0.887820 0.805637 0.870645 O\n0.600016 0.209444 0.343922 O\n0.754928 0.134706 0.832343 O\n0.521940 0.606077 0.370383 O\n0.483741 0.404105 0.639678 O\n0.243821 0.832780 0.152498 O\n0.432858 0.812099 0.686237 O\n0.336437 0.992872 0.574079 O\n0.113502 0.222607 0.164879 O\n0.401704 0.304925 0.854884 O\n0.003912 0.413832 0.070361 O\n0.099061 0.693863 0.307771 O\n0.386504 0.075398 0.905900 O\n0.146378 0.507478 0.413443 O\n0.263600 0.659757 0.835967 O\n0.038257 0.135038 0.399123 O\n0.004433 0.894584 0.646090 O\n",
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{
"id": "mp-15223",
"created_at": "2022-09-04T14:39:48.507761Z",
"structure_string": "Cs4 Nb2 Cu2 Se8\n1.0\n0.000000 7.482295 13.038079\n2.914306 0.000000 13.038079\n2.914306 7.482295 0.000000\nCs Nb Cu Se\n4 2 2 8\ndirect\n0.572232 0.572232 0.927768 Cs\n0.927768 0.927768 0.572232 Cs\n0.677768 0.677768 0.322232 Cs\n0.322232 0.322232 0.677768 Cs\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Cu\n0.214363 0.892268 0.598808 Se\n0.294561 0.598808 0.892268 Se\n0.598808 0.294561 0.214363 Se\n0.892268 0.214363 0.294561 Se\n0.651192 0.955439 0.035637 Se\n0.357732 0.035637 0.955439 Se\n0.955439 0.651192 0.357732 Se\n0.035637 0.357732 0.651192 Se\n",
"nsites": 16,
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"elements": [
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"density": 4.31104592618986,
"density_atomic": 0.028138853701506022,
"volume": 568.608805807312,
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"formula_full": "Cs4 Nb2 Cu2 Se8",
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{
"id": "mp-1093",
"created_at": "2022-09-04T14:39:20.969545Z",
"structure_string": "Th1 Ge1\n1.0\n0.000000 3.043514 3.043514\n3.043514 0.000000 3.043514\n3.043514 3.043514 0.000000\nTh Ge\n1 1\ndirect\n0.500000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Ge\n",
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{
"id": "mp-12608",
"created_at": "2022-09-04T14:39:25.728803Z",
"structure_string": "Cu1 Pt7\n1.0\n0.000000 3.939448 3.939448\n3.939448 0.000000 3.939448\n3.939448 3.939448 0.000000\nCu Pt\n1 7\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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{
"id": "mp-1207950",
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"structure_string": "U10 Sb8\n1.0\n4.654774 -8.062306 0.000000\n4.654774 8.062306 0.000000\n0.000000 0.000000 6.143733\nU Sb\n10 8\ndirect\n0.333333 0.666667 0.000000 U\n0.666667 0.333333 0.000000 U\n0.666667 0.333333 0.500000 U\n0.333333 0.666667 0.500000 U\n0.288411 0.000000 0.250000 U\n0.711589 0.000000 0.750000 U\n0.000000 0.288411 0.250000 U\n0.000000 0.711589 0.750000 U\n0.711589 0.711589 0.250000 U\n0.288411 0.288411 0.750000 U\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.622583 0.000000 0.250000 Sb\n0.377417 0.000000 0.750000 Sb\n0.000000 0.622583 0.250000 Sb\n0.000000 0.377417 0.750000 Sb\n0.377417 0.377417 0.250000 Sb\n0.622583 0.622583 0.750000 Sb\n",
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{
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"structure_string": "Yb3 Pb1 O1\n1.0\n4.795643 0.000000 0.000000\n0.000000 4.795643 0.000000\n0.000000 0.000000 4.795643\nYb Pb O\n3 1 1\ndirect\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "K4 Ag4 Sn2 Se8\n1.0\n6.017349 0.000000 0.000000\n0.000000 7.691267 0.000000\n0.000000 5.041886 11.413933\nK Ag Sn Se\n4 4 2 8\ndirect\n0.521577 0.000000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.478423 0.000000 0.750000 K\n0.000000 0.000000 0.500000 K\n0.750027 0.500949 0.031862 Ag\n0.249973 0.500949 0.531862 Ag\n0.249973 0.499051 0.968138 Ag\n0.750027 0.499051 0.468138 Ag\n0.249203 0.500000 0.250000 Sn\n0.750797 0.500000 0.750000 Sn\n0.030875 0.733204 0.311394 Se\n0.529813 0.266670 0.926419 Se\n0.470187 0.733330 0.073581 Se\n0.529813 0.733330 0.573581 Se\n0.030875 0.266796 0.188606 Se\n0.470187 0.266670 0.426419 Se\n0.969125 0.733204 0.811394 Se\n0.969125 0.266796 0.688606 Se\n",
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{
"id": "mp-1202127",
"created_at": "2022-09-04T14:39:43.996937Z",
"structure_string": "Tb8 Nb12 Ge16\n1.0\n7.038145 0.000000 0.000000\n0.000000 7.210938 0.000000\n0.000000 0.000000 13.651338\nTb Nb Ge\n8 12 16\ndirect\n0.497500 0.326681 0.094945 Tb\n0.997500 0.173319 0.405055 Tb\n0.502500 0.673319 0.594945 Tb\n0.002500 0.826681 0.905055 Tb\n0.502500 0.673319 0.905055 Tb\n0.002500 0.826681 0.594945 Tb\n0.497500 0.326681 0.405055 Tb\n0.997500 0.173319 0.094945 Tb\n0.664212 0.012739 0.750000 Nb\n0.164212 0.487261 0.750000 Nb\n0.335788 0.987261 0.250000 Nb\n0.835788 0.512739 0.250000 Nb\n0.839732 0.328701 0.626514 Nb\n0.339732 0.171299 0.873486 Nb\n0.160268 0.671299 0.126514 Nb\n0.660268 0.828701 0.373486 Nb\n0.160268 0.671299 0.373486 Nb\n0.660268 0.828701 0.126514 Nb\n0.839732 0.328701 0.873486 Nb\n0.339732 0.171299 0.626514 Nb\n0.804621 0.636332 0.750000 Ge\n0.304621 0.863668 0.750000 Ge\n0.195379 0.363668 0.250000 Ge\n0.695379 0.136332 0.250000 Ge\n0.539798 0.376650 0.750000 Ge\n0.039798 0.123350 0.750000 Ge\n0.460202 0.623350 0.250000 Ge\n0.960202 0.876650 0.250000 Ge\n0.673004 0.038990 0.541926 Ge\n0.173004 0.461010 0.958074 Ge\n0.326996 0.961010 0.041926 Ge\n0.826996 0.538990 0.458074 Ge\n0.326996 0.961010 0.458074 Ge\n0.826996 0.538990 0.041926 Ge\n0.673004 0.038990 0.958074 Ge\n0.173004 0.461010 0.541926 Ge\n",
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n4.882925 8.476671 0.000000\n-4.882925 8.476671 0.000000\n0.000000 0.003483 13.973020\nLi V P O\n6 6 16 58\ndirect\n0.772842 0.905845 0.195031 Li\n0.772766 0.317265 0.688421 Li\n0.682735 0.227234 0.311579 Li\n0.312974 0.777874 0.196362 Li\n0.222126 0.687026 0.803638 Li\n0.094155 0.227158 0.804969 Li\n0.564862 0.435138 0.500000 V\n0.435930 0.564070 0.000000 V\n0.563888 0.003052 0.992351 V\n0.431814 0.002322 0.502643 V\n0.997678 0.568186 0.497357 V\n0.996948 0.436112 0.007649 V\n0.915916 0.767699 0.906691 P\n0.768618 0.913700 0.409736 P\n0.915472 0.312822 0.404753 P\n0.667497 0.666060 0.621085 P\n0.663383 0.671672 0.121737 P\n0.773232 0.316314 0.907945 P\n0.683686 0.226768 0.092055 P\n0.312735 0.914921 0.906575 P\n0.687178 0.084528 0.595247 P\n0.316609 0.774022 0.409421 P\n0.225978 0.683391 0.590579 P\n0.333940 0.332503 0.378915 P\n0.328328 0.336617 0.878263 P\n0.085079 0.687265 0.093425 P\n0.232301 0.084084 0.093309 P\n0.086300 0.231382 0.590264 P\n0.994253 0.766450 0.180089 O\n0.913133 0.745008 0.413347 O\n0.767938 0.000469 0.683395 O\n0.744353 0.910443 0.915184 O\n0.908568 0.615015 0.928658 O\n0.815873 0.663263 0.574752 O\n0.908052 0.473759 0.425500 O\n0.000011 0.243646 0.681864 O\n0.918902 0.338981 0.913447 O\n0.668151 0.817455 0.079709 O\n0.616823 0.905578 0.427106 O\n0.812614 0.519618 0.076525 O\n0.670905 0.656910 0.727390 O\n0.663212 0.668782 0.227692 O\n0.669870 0.511414 0.579746 O\n0.476352 0.904398 0.925064 O\n0.520164 0.814020 0.577237 O\n0.743063 0.340192 0.411226 O\n0.792461 0.207539 0.000000 O\n0.750615 0.240828 0.183216 O\n0.759172 0.249385 0.816784 O\n0.619080 0.478634 0.930297 O\n0.512323 0.670402 0.079304 O\n0.659808 0.256937 0.588774 O\n0.477807 0.618728 0.429714 O\n0.343383 0.915857 0.417360 O\n0.790018 0.005970 0.497754 O\n0.756354 0.999989 0.318136 O\n0.240473 0.995567 0.179993 O\n0.661019 0.081098 0.086553 O\n0.521366 0.380920 0.069703 O\n0.338660 0.744145 0.910256 O\n0.488586 0.330130 0.420254 O\n0.381272 0.522193 0.570286 O\n0.240363 0.751780 0.681667 O\n0.248220 0.759637 0.318333 O\n0.205782 0.794218 0.500000 O\n0.255855 0.661340 0.089744 O\n0.480382 0.187386 0.923475 O\n0.526241 0.091948 0.574500 O\n0.329598 0.487677 0.920696 O\n0.331218 0.336788 0.772308 O\n0.343090 0.329095 0.272610 O\n0.185980 0.479836 0.422763 O\n0.384985 0.091432 0.071342 O\n0.336737 0.184127 0.425248 O\n0.084143 0.656617 0.582640 O\n0.002000 0.791711 0.999441 O\n0.004433 0.759527 0.820007 O\n0.095602 0.523648 0.074936 O\n0.182545 0.331849 0.920291 O\n0.094422 0.383177 0.572894 O\n0.254992 0.086867 0.586653 O\n0.233550 0.005747 0.819911 O\n0.208289 0.998000 0.000559 O\n0.089557 0.255647 0.084816 O\n0.999531 0.232062 0.316605 O\n0.994030 0.209982 0.502246 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5421598737314315,
"density_atomic": 0.07434859976595534,
"volume": 1156.7131092007453,
"volume_molar": 8.099871119237372,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -655.85688969,
"energy_per_atom": -7.626242903372093,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.81088969,
"band_gap": 0.4254,
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"is_magnetic": false,
"total_magnetization": 0.0055743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.654000Z",
"spacegroup": 5
},
{
"id": "mp-1196256",
"created_at": "2022-09-04T14:39:46.578472Z",
"structure_string": "Cs2 Zn5 P6 H14 O28\n1.0\n8.015138 -0.079168 -3.141506\n-2.984749 8.840339 -3.603991\n0.010110 -0.005896 10.018728\nCs Zn P H O\n2 5 6 14 28\ndirect\n0.014157 0.500337 0.743609 Cs\n0.985843 0.499663 0.256391 Cs\n0.556872 0.165757 0.726583 Zn\n0.443128 0.834243 0.273417 Zn\n0.074116 0.164163 0.926833 Zn\n0.925884 0.835837 0.073167 Zn\n0.500000 0.500000 0.500000 Zn\n0.733681 0.054476 0.966822 P\n0.266319 0.945524 0.033178 P\n0.629420 0.514433 0.867103 P\n0.370580 0.485567 0.132897 P\n0.810514 0.057568 0.570095 P\n0.189486 0.942432 0.429905 P\n0.701670 0.773849 0.550987 H\n0.298330 0.226151 0.449013 H\n0.736911 0.778711 0.719325 H\n0.263089 0.221289 0.280675 H\n0.395006 0.645790 0.708227 H\n0.604994 0.354210 0.291773 H\n0.376039 0.726279 0.596275 H\n0.623961 0.273721 0.403725 H\n0.632672 0.061176 0.145358 H\n0.367328 0.938824 0.854642 H\n0.459874 0.614253 0.970964 H\n0.540126 0.385747 0.029036 H\n0.925408 0.064672 0.405524 H\n0.074592 0.935328 0.594476 H\n0.766572 0.900692 0.930742 O\n0.233428 0.099308 0.069258 O\n0.883925 0.179582 0.991425 O\n0.116075 0.820418 0.008575 O\n0.553450 0.028734 0.830549 O\n0.446550 0.971266 0.169451 O\n0.726445 0.122108 0.134710 O\n0.273555 0.877892 0.865290 O\n0.584788 0.367789 0.887417 O\n0.415212 0.632211 0.112583 O\n0.626121 0.478197 0.705373 O\n0.373879 0.521803 0.294627 O\n0.806782 0.624282 0.013169 O\n0.193218 0.375718 0.986831 O\n0.477513 0.589100 0.869992 O\n0.522487 0.410900 0.130008 O\n0.674884 0.896225 0.457947 O\n0.325116 0.103775 0.542053 O\n0.973850 0.043907 0.692274 O\n0.026150 0.956093 0.307726 O\n0.737021 0.174793 0.650101 O\n0.262979 0.825207 0.349899 O\n0.872979 0.126059 0.469584 O\n0.127021 0.873941 0.530416 O\n0.712418 0.710548 0.609048 O\n0.287582 0.289452 0.390952 O\n0.348534 0.627302 0.594758 O\n0.651466 0.372698 0.405242 O\n",
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}
]
}