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{
"id": "mp-1194540",
"created_at": "2022-09-04T14:39:25.244312Z",
"structure_string": "Rb4 Sn6 Sb4 S20\n1.0\n13.680448 0.000000 0.000000\n0.000000 7.054538 0.000000\n0.000000 5.937676 10.531939\nRb Sn Sb S\n4 6 4 20\ndirect\n0.330139 0.457890 0.162252 Rb\n0.169861 0.457890 0.662252 Rb\n0.669861 0.542110 0.837748 Rb\n0.830139 0.542110 0.337748 Rb\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.053780 0.109938 0.347466 Sn\n0.446220 0.109938 0.847466 Sn\n0.946220 0.890062 0.652534 Sn\n0.553780 0.890062 0.152534 Sn\n0.146765 0.009443 0.093877 Sb\n0.353235 0.009443 0.593877 Sb\n0.853235 0.990557 0.906123 Sb\n0.646765 0.990557 0.406123 Sb\n0.174380 0.405345 0.963303 S\n0.325620 0.405345 0.463303 S\n0.825620 0.594655 0.036697 S\n0.674380 0.594655 0.536697 S\n0.974092 0.075546 0.129670 S\n0.525908 0.075546 0.629670 S\n0.025908 0.924454 0.870330 S\n0.474092 0.924454 0.370330 S\n0.945215 0.500794 0.792651 S\n0.554785 0.500794 0.292651 S\n0.054785 0.499206 0.207349 S\n0.445215 0.499206 0.707349 S\n0.195848 0.937981 0.314084 S\n0.304152 0.937981 0.814084 S\n0.804152 0.062019 0.685916 S\n0.695848 0.062019 0.185916 S\n0.899046 0.923864 0.441558 S\n0.600954 0.923864 0.941558 S\n0.100954 0.076136 0.558442 S\n0.399046 0.076136 0.058442 S\n",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:39:25.245756Z",
"structure_string": "Cr4 Pb6 N8\n1.0\n7.461238 0.076908 -0.318619\n-5.592880 7.147027 0.000000\n-0.348966 -0.273082 5.875140\nCr Pb N\n4 6 8\ndirect\n0.535224 0.155336 0.514459 Cr\n0.464776 0.620112 0.985541 Cr\n0.464776 0.844664 0.485541 Cr\n0.535224 0.379888 0.014459 Cr\n0.164600 0.937745 0.042187 Pb\n0.835400 0.773145 0.457813 Pb\n0.835400 0.062255 0.957813 Pb\n0.164600 0.226855 0.542187 Pb\n0.000000 0.565381 0.750000 Pb\n0.000000 0.434619 0.250000 Pb\n0.277282 0.914564 0.448665 N\n0.722718 0.637283 0.051335 N\n0.722718 0.085436 0.551335 N\n0.277282 0.362717 0.948665 N\n0.550529 0.273173 0.768061 N\n0.449471 0.722644 0.731939 N\n0.449471 0.726827 0.231939 N\n0.550529 0.277356 0.268061 N\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Cr-N-Pb",
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"formula_full": "Cr4 Pb6 N8",
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"energy": -128.81902306,
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},
{
"id": "mp-269",
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"structure_string": "Tm1 C2\n1.0\n-1.800528 1.800528 3.057405\n1.800528 -1.800528 3.057405\n1.800528 1.800528 -3.057405\nTm C\n1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.606817 0.606817 0.000000 C\n0.393183 0.393183 0.000000 C\n",
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"elements": [
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},
{
"id": "mp-1186478",
"created_at": "2022-09-04T14:39:25.253602Z",
"structure_string": "Pm2 Tl1 Hg1\n1.0\n0.000000 3.858290 3.858290\n3.858290 0.000000 3.858290\n3.858290 3.858290 0.000000\nPm Tl Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n",
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"elements": [
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"chemical_system": "Hg-Pm-Tl",
"density": 10.046218501086667,
"density_atomic": 0.03482133310167026,
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"formula_full": "Pm2 Tl1 Hg1",
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"updated_at": "2021-11-28T01:34:37.247000Z",
"spacegroup": 225
},
{
"id": "mp-22464",
"created_at": "2022-09-04T14:39:25.644879Z",
"structure_string": "Na1 O3\n1.0\n-1.820090 2.685637 2.847338\n1.820090 -2.685637 2.847338\n1.820090 2.685637 -2.847338\nNa O\n1 3\ndirect\n0.482553 0.482553 0.000000 Na\n0.879654 0.091482 0.788172 O\n0.958883 0.958883 0.000000 O\n0.303310 0.091482 0.211828 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Na-O",
"density": 2.1173597815277745,
"density_atomic": 0.07184901203771746,
"volume": 55.67230343961003,
"volume_molar": 8.381661193669094,
"formula_full": "Na1 O3",
"formula_reduced": "NaO3",
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"energy": -18.56952312,
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"updated_at": "2021-11-28T01:34:26.537000Z",
"spacegroup": 44
},
{
"id": "mp-676473",
"created_at": "2022-09-04T14:39:25.409750Z",
"structure_string": "Te6 H6 S1 Cl26 O4\n1.0\n5.835040 6.670360 0.000000\n-5.835040 6.670360 0.000000\n0.000000 3.330492 17.514268\nTe H S Cl O\n6 6 1 26 4\ndirect\n0.925368 0.545343 0.461909 Te\n0.924012 0.545425 0.962514 Te\n0.925127 0.925127 0.272408 Te\n0.545343 0.925368 0.461909 Te\n0.545425 0.924012 0.962514 Te\n0.926316 0.926316 0.772316 Te\n0.699411 0.562425 0.281025 H\n0.560640 0.560640 0.348412 H\n0.562425 0.699411 0.281025 H\n0.703342 0.565847 0.786898 H\n0.565306 0.565306 0.855333 H\n0.565847 0.703342 0.786898 H\n0.454040 0.454040 0.646056 S\n0.898901 0.196432 0.268414 Cl\n0.537728 0.196135 0.447715 Cl\n0.935124 0.276819 0.467303 Cl\n0.537639 0.195208 0.948613 Cl\n0.900228 0.196981 0.768475 Cl\n0.196135 0.537728 0.447715 Cl\n0.898429 0.536986 0.097535 Cl\n0.933627 0.276758 0.967479 Cl\n0.920380 0.590152 0.295633 Cl\n0.590140 0.590140 0.458819 Cl\n0.195208 0.537639 0.948613 Cl\n0.900265 0.537348 0.596650 Cl\n0.196432 0.898901 0.268414 Cl\n0.536986 0.898429 0.097535 Cl\n0.923487 0.588813 0.796930 Cl\n0.589207 0.589207 0.964569 Cl\n0.276819 0.935124 0.467303 Cl\n0.934155 0.934155 0.139126 Cl\n0.590152 0.920380 0.295633 Cl\n0.537348 0.900265 0.596650 Cl\n0.196981 0.900228 0.768475 Cl\n0.886711 0.886711 0.442987 Cl\n0.276758 0.933627 0.967479 Cl\n0.934604 0.934604 0.639144 Cl\n0.588813 0.923487 0.796930 Cl\n0.887051 0.887051 0.942784 Cl\n0.505911 0.290918 0.659691 O\n0.290918 0.505911 0.659691 O\n0.582147 0.582147 0.290445 O\n0.585644 0.585644 0.796846 O\n",
"nsites": 43,
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"elements": [
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],
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"density": 2.17952998667654,
"density_atomic": 0.031539394979345915,
"volume": 1363.3742824857372,
"volume_molar": 19.094027529518865,
"formula_full": "Te6 H6 S1 Cl26 O4",
"formula_reduced": "Te6H6S(Cl13O2)2",
"formula_anonymous": "AB4C6D6E26",
"energy": -159.29507701,
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"spacegroup": 8
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{
"id": "mp-19788",
"created_at": "2022-09-04T14:39:25.411379Z",
"structure_string": "Tb4 Ge4 Ru2\n1.0\n2.152401 5.430348 0.000000\n-2.152401 5.430348 0.000000\n0.000000 4.899421 9.019203\nTb Ge Ru\n4 4 2\ndirect\n0.315782 0.315782 0.612048 Tb\n0.684218 0.684218 0.387952 Tb\n0.501955 0.501955 0.826324 Tb\n0.498045 0.498045 0.173676 Tb\n0.145844 0.145844 0.935561 Ge\n0.854156 0.854156 0.064439 Ge\n0.010526 0.010526 0.624953 Ge\n0.989474 0.989474 0.375047 Ge\n0.228551 0.228551 0.127934 Ru\n0.771449 0.771449 0.872066 Ru\n",
"nsites": 10,
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"elements": [
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"Ge",
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],
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"formula_full": "Tb4 Ge4 Ru2",
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{
"id": "mp-866285",
"created_at": "2022-09-04T14:39:25.427877Z",
"structure_string": "Er1 Sn1 Ru2\n1.0\n0.000000 3.292315 3.292315\n3.292315 0.000000 3.292315\n3.292315 3.292315 0.000000\nEr Sn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1071506",
"created_at": "2022-09-04T14:39:25.430990Z",
"structure_string": "Gd2 Al1 Ni2\n1.0\n-2.084881 2.735072 4.243724\n2.084881 -2.735072 4.243724\n2.084881 2.735072 -4.243724\nGd Al Ni\n2 1 2\ndirect\n0.294413 0.794413 0.500000 Gd\n0.705587 0.205587 0.500000 Gd\n0.000000 0.000000 0.000000 Al\n0.730095 0.500000 0.230095 Ni\n0.269905 0.500000 0.769905 Ni\n",
"nsites": 5,
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],
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"energy": -46.03671292,
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"updated_at": "2021-11-28T01:34:27.370000Z",
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{
"id": "mp-605172",
"created_at": "2022-09-04T14:39:25.493187Z",
"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
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"elements": [
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{
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{
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}