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{
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{
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"structure_string": "Lu1 Si2\n1.0\n2.044668 -3.541469 0.000000\n2.044668 3.541469 0.000000\n0.000000 0.000000 3.796218\nLu Si\n1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.666667 0.333333 0.500000 Si\n0.333333 0.666667 0.500000 Si\n",
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{
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"created_at": "2022-09-04T14:39:07.784929Z",
"structure_string": "Mn1 Zn3\n1.0\n1.362488 -2.359898 0.000000\n1.362488 2.359898 0.000000\n0.000000 0.000000 8.762115\nMn Zn\n1 3\ndirect\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.241419 Zn\n0.333333 0.666667 0.758581 Zn\n",
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"density": 7.401903735994305,
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{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
"nsites": 44,
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"density": 4.693027298120475,
"density_atomic": 0.071290085517338,
"volume": 617.1966225135058,
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"formula_full": "Mn4 P8 Pb4 O28",
"formula_reduced": "MnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -343.94734967,
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},
{
"id": "mp-1048591",
"created_at": "2022-09-04T14:39:07.773375Z",
"structure_string": "Cr6 Se4 Cl2 O16\n1.0\n6.414886 0.000000 0.000000\n0.000000 7.917739 0.000000\n0.000000 0.116512 10.058548\nCr Se Cl O\n6 4 2 16\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.250000 0.698324 0.750433 Cr\n0.750000 0.301676 0.249567 Cr\n0.000000 0.500000 0.500000 Cr\n0.250000 0.857990 0.045106 Se\n0.750000 0.142010 0.954894 Se\n0.250000 0.854253 0.443099 Se\n0.750000 0.145747 0.556901 Se\n0.750000 0.606953 0.831303 Cl\n0.250000 0.393047 0.168697 Cl\n0.750000 0.457721 0.110924 O\n0.750000 0.112791 0.126485 O\n0.250000 0.884974 0.611674 O\n0.464246 0.730330 0.073374 O\n0.533040 0.276647 0.574771 O\n0.966960 0.276647 0.574771 O\n0.250000 0.542279 0.889076 O\n0.035754 0.730330 0.073374 O\n0.033040 0.723353 0.425229 O\n0.964246 0.269670 0.926626 O\n0.750000 0.460951 0.396658 O\n0.250000 0.539049 0.603342 O\n0.535754 0.269670 0.926626 O\n0.466960 0.723353 0.425229 O\n0.250000 0.887209 0.873515 O\n0.750000 0.115026 0.388326 O\n",
"nsites": 28,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-Cr-O-Se",
"density": 3.103105324639137,
"density_atomic": 0.054806568864897535,
"volume": 510.8876651085782,
"volume_molar": 10.987990827969995,
"formula_full": "Cr6 Se4 Cl2 O16",
"formula_reduced": "Cr3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -199.05950877,
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"updated_at": "2021-11-28T01:34:30.572000Z",
"spacegroup": 11
},
{
"id": "mp-10904",
"created_at": "2022-09-04T14:39:07.777567Z",
"structure_string": "Al4 Pt4\n1.0\n4.917449 0.000000 0.000000\n0.000000 4.917449 0.000000\n0.000000 0.000000 4.917449\nAl Pt\n4 4\ndirect\n0.844017 0.844017 0.844017 Al\n0.655983 0.155983 0.344017 Al\n0.344017 0.655983 0.155983 Al\n0.155983 0.344017 0.655983 Al\n0.154867 0.154867 0.154867 Pt\n0.345133 0.845133 0.654867 Pt\n0.654867 0.345133 0.845133 Pt\n0.845133 0.654867 0.345133 Pt\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Pt",
"density": 12.404254351104699,
"density_atomic": 0.06727758500661818,
"volume": 118.91033245638991,
"volume_molar": 8.951184498384707,
"formula_full": "Al4 Pt4",
"formula_reduced": "AlPt",
"formula_anonymous": "AB",
"energy": -47.59722495,
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"energy_above_hull": null,
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"total_magnetization": 9.1e-06,
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"updated_at": "2021-11-28T01:34:40.391000Z",
"spacegroup": 198
},
{
"id": "mp-1218988",
"created_at": "2022-09-04T14:39:07.792891Z",
"structure_string": "Sm1 Y1 Cu4\n1.0\n-2.173847 3.469638 3.699245\n2.173847 -3.469638 3.699245\n2.173847 3.469638 -3.699245\nSm Y Cu\n1 1 4\ndirect\n0.458449 0.458449 0.000000 Sm\n0.039210 0.539210 0.500000 Y\n0.639555 0.837347 0.802208 Cu\n0.863696 0.163823 0.699873 Cu\n0.463951 0.163823 0.300127 Cu\n0.035139 0.837347 0.197792 Cu\n",
"nsites": 6,
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"elements": [
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],
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"volume": 111.60566169359748,
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"formula_full": "Sm1 Y1 Cu4",
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"formula_anonymous": "ABC4",
"energy": -29.05478664,
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"updated_at": "2021-11-28T01:34:25.845000Z",
"spacegroup": 44
},
{
"id": "mp-1097488",
"created_at": "2022-09-04T14:39:07.799425Z",
"structure_string": "Hf1 Tc2 Mo1\n1.0\n-4.551646 5.796704 8.158636\n4.551646 -5.796704 8.158636\n4.551646 5.796704 -8.158636\nHf Tc Mo\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.243173 0.243173 Tc\n0.000000 0.756827 0.756827 Tc\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"volume": 861.0475808457496,
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"updated_at": "2021-11-28T01:34:35.481000Z",
"spacegroup": 71
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{
"id": "mp-1215080",
"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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"volume": 7332.202593154079,
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"formula_full": "Ag12 S1 Br1",
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{
"id": "mp-1186109",
"created_at": "2022-09-04T14:39:07.809593Z",
"structure_string": "Na1 Au3\n1.0\n-2.049983 2.049983 4.417304\n2.049983 -2.049983 4.417304\n2.049983 2.049983 -4.417304\nNa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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"elements": [
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"volume": 74.2536487007512,
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"formula_full": "Na1 Au3",
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"spacegroup": 139
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{
"id": "mp-1274025",
"created_at": "2022-09-04T14:39:07.816231Z",
"structure_string": "Fe4 P4 H24 N4 O20\n1.0\n5.711465 -0.002545 4.828115\n-0.013019 9.012078 4.838565\n-5.734017 -0.000234 4.854232\nFe P H N O\n4 4 24 4 20\ndirect\n0.994054 0.018655 0.493747 Fe\n0.012809 0.981266 0.012364 Fe\n0.491672 0.024361 0.989589 Fe\n0.515735 0.975633 0.513563 Fe\n0.885389 0.802750 0.386603 P\n0.387219 0.805541 0.885760 P\n0.192423 0.194317 0.191447 P\n0.688105 0.197216 0.689548 P\n0.381271 0.543157 0.884875 H\n0.883165 0.541875 0.385935 H\n0.924332 0.456816 0.927987 H\n0.425071 0.458158 0.427827 H\n0.200432 0.546094 0.703854 H\n0.700981 0.547065 0.204694 H\n0.248053 0.452889 0.251846 H\n0.746408 0.453914 0.749913 H\n0.430766 0.415636 0.778682 H\n0.930024 0.414778 0.278858 H\n0.284423 0.409784 0.929654 H\n0.783102 0.410614 0.429974 H\n0.193981 0.589444 0.340608 H\n0.694424 0.590216 0.839558 H\n0.846608 0.584328 0.694374 H\n0.345094 0.585160 0.193680 H\n0.259282 0.192571 0.619079 H\n0.762100 0.186636 0.126693 H\n0.119348 0.193215 0.751827 H\n0.623970 0.188244 0.262429 H\n0.312245 0.806789 0.444825 H\n0.812066 0.812097 0.949875 H\n0.949283 0.813563 0.813163 H\n0.451286 0.807554 0.311168 H\n0.324706 0.478107 0.824963 N\n0.824731 0.477893 0.325273 N\n0.802855 0.521880 0.803117 N\n0.302746 0.522098 0.303228 N\n0.214431 0.837921 0.714949 O\n0.716456 0.833316 0.214582 O\n0.051891 0.162053 0.052913 O\n0.549860 0.166432 0.548198 O\n0.993133 0.632210 0.501452 O\n0.489564 0.634805 0.000326 O\n0.124662 0.365022 0.135216 O\n0.625599 0.367823 0.633347 O\n0.243069 0.206484 0.740536 O\n0.750122 0.197132 0.250984 O\n0.947274 0.803097 0.947816 O\n0.449116 0.793727 0.446559 O\n0.034496 0.872586 0.316764 O\n0.537772 0.871994 0.813660 O\n0.810303 0.877902 0.529698 O\n0.317129 0.883754 0.027043 O\n0.687566 0.122633 0.907691 O\n0.200364 0.116205 0.410886 O\n0.409409 0.127470 0.186214 O\n0.907026 0.127120 0.689989 O\n",
"nsites": 56,
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"elements": [
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"formula_full": "Fe4 P4 H24 N4 O20",
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"spacegroup": 9
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{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
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"elements": [
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"density": 6.287755064700875,
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"volume": 207.4003238707056,
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"formula_full": "Mg4 Fe2 Ir2 O12",
"formula_reduced": "Mg2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy": -140.46338608000002,
"energy_per_atom": -7.023169304000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.70738608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9952525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.822000Z",
"spacegroup": 14
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}