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{
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"results": [
{
"id": "mp-778223",
"created_at": "2022-09-04T14:47:15.390855Z",
"structure_string": "Li4 Ti3 Mn2 Cr3 O16\n1.0\n2.970470 5.098192 0.000000\n-2.970470 5.098192 0.000000\n0.000000 0.255732 9.579023\nLi Ti Mn Cr O\n4 3 2 3 16\ndirect\n0.668363 0.668363 0.103887 Li\n0.994773 0.994773 0.005430 Li\n0.990683 0.990683 0.504054 Li\n0.337756 0.337756 0.601227 Li\n0.162964 0.162964 0.291929 Ti\n0.341825 0.839193 0.785200 Ti\n0.839193 0.341825 0.785200 Ti\n0.669071 0.669071 0.510134 Mn\n0.336911 0.336911 0.020303 Mn\n0.831518 0.831518 0.792217 Cr\n0.165076 0.658288 0.284600 Cr\n0.658288 0.165076 0.284600 Cr\n0.319964 0.841963 0.395839 O\n0.525936 0.525936 0.658596 O\n0.659498 0.659498 0.896628 O\n0.005388 0.005388 0.691503 O\n0.001114 0.001114 0.188433 O\n0.841963 0.319964 0.395839 O\n0.516964 0.969675 0.668018 O\n0.969675 0.516964 0.668018 O\n0.164923 0.164923 0.899181 O\n0.832101 0.832101 0.400169 O\n0.044376 0.475299 0.153686 O\n0.475299 0.044376 0.153686 O\n0.325413 0.325413 0.394391 O\n0.173079 0.668509 0.901311 O\n0.479016 0.479016 0.156773 O\n0.668509 0.173079 0.901311 O\n",
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"Mn",
"Cr",
"O"
],
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"density_atomic": 0.09650847695577153,
"volume": 290.12995420943184,
"volume_molar": 6.240012224791261,
"formula_full": "Li4 Ti3 Mn2 Cr3 O16",
"formula_reduced": "Li4Ti3Mn2Cr3O16",
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"energy": -231.75818922,
"energy_per_atom": -8.277078186428572,
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"spacegroup": 8
},
{
"id": "mp-543031",
"created_at": "2022-09-04T14:47:15.390355Z",
"structure_string": "Mn1 Hg1 C4 Se4 N4\n1.0\n-5.793036 5.793036 2.446986\n5.793036 -5.793036 2.446986\n5.793036 5.793036 -2.446986\nMn Hg C Se N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Hg\n0.182838 0.388983 0.355288 C\n0.172450 0.817162 0.206145 C\n0.611017 0.966305 0.793855 C\n0.033695 0.827550 0.644712 C\n0.427418 0.466924 0.275391 Se\n0.847973 0.572582 0.039506 Se\n0.533076 0.808467 0.960494 Se\n0.191533 0.152027 0.724609 Se\n0.655902 0.066605 0.684872 N\n0.028969 0.344098 0.410703 N\n0.933395 0.618266 0.589297 N\n0.381734 0.971031 0.315128 N\n",
"nsites": 14,
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"elements": [
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"Hg",
"C",
"Se",
"N"
],
"chemical_system": "C-Hg-Mn-N-Se",
"density": 3.4145260378179128,
"density_atomic": 0.04262104610669553,
"volume": 328.47621724143175,
"volume_molar": 14.129500118144579,
"formula_full": "Mn1 Hg1 C4 Se4 N4",
"formula_reduced": "MnHgC4(SeN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -93.95321254,
"energy_per_atom": -6.710943752857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:01.893000Z",
"spacegroup": 82
},
{
"id": "mp-644672",
"created_at": "2022-09-04T14:47:16.156519Z",
"structure_string": "Cs3 V1 H8 Cl6 O4\n1.0\n-3.058421 4.227836 8.941879\n3.058421 -4.227836 8.941879\n3.058421 4.227836 -8.941879\nCs V H Cl O\n3 1 8 6 4\ndirect\n0.000000 0.000000 0.000000 Cs\n0.812904 0.312904 0.500000 Cs\n0.187096 0.687096 0.500000 Cs\n0.500000 0.500000 0.000000 V\n0.505977 0.302674 0.602407 H\n0.494023 0.096430 0.796698 H\n0.299732 0.697326 0.203302 H\n0.700268 0.903570 0.397593 H\n0.700268 0.302674 0.796698 H\n0.299732 0.096430 0.602407 H\n0.494023 0.697326 0.397593 H\n0.505977 0.903570 0.203302 H\n0.085922 0.842852 0.243071 Cl\n0.914078 0.157148 0.756929 Cl\n0.400219 0.157148 0.243071 Cl\n0.599781 0.842852 0.756929 Cl\n0.215450 0.500000 0.715450 Cl\n0.784550 0.500000 0.284550 Cl\n0.580699 0.347741 0.767042 O\n0.419301 0.186343 0.767042 O\n0.419301 0.652259 0.232958 O\n0.580699 0.813657 0.232958 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-Cs-H-O-V",
"density": 2.6369351629721836,
"density_atomic": 0.04756839533696097,
"volume": 462.49195172883725,
"volume_molar": 12.659961971264469,
"formula_full": "Cs3 V1 H8 Cl6 O4",
"formula_reduced": "Cs3VH8(Cl3O2)2",
"formula_anonymous": "AB3C4D6E8",
"energy": -106.20946371,
"energy_per_atom": -4.82770289590909,
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"updated_at": "2021-11-28T01:38:01.377000Z",
"spacegroup": 71
},
{
"id": "mp-1200221",
"created_at": "2022-09-04T14:47:16.100166Z",
"structure_string": "Nd4 H44 C20 N12 O42\n1.0\n5.819729 7.109690 0.000000\n-5.819729 7.109690 0.000000\n0.000000 4.489036 15.088353\nNd H C N O\n4 44 20 12 42\ndirect\n0.031523 0.320499 0.839110 Nd\n0.679501 0.968477 0.660890 Nd\n0.968477 0.679501 0.160890 Nd\n0.320499 0.031523 0.339110 Nd\n0.117683 0.046030 0.000584 H\n0.953970 0.882317 0.499416 H\n0.882317 0.953970 0.999416 H\n0.046030 0.117683 0.500584 H\n0.006283 0.175187 0.045588 H\n0.824813 0.993717 0.454412 H\n0.993717 0.824813 0.954412 H\n0.175187 0.006283 0.545588 H\n0.826260 0.271797 0.166637 H\n0.728203 0.173740 0.333363 H\n0.173740 0.728203 0.833363 H\n0.271797 0.826260 0.666637 H\n0.867485 0.098410 0.165846 H\n0.901590 0.132515 0.334154 H\n0.132515 0.901590 0.834154 H\n0.098410 0.867485 0.665846 H\n0.650303 0.458829 0.254744 H\n0.541171 0.349697 0.245256 H\n0.349697 0.541171 0.745256 H\n0.458829 0.650303 0.754744 H\n0.280905 0.227800 0.007476 H\n0.772200 0.719095 0.492524 H\n0.719095 0.772200 0.992524 H\n0.227800 0.280905 0.507476 H\n0.357622 0.130383 0.098582 H\n0.869617 0.642378 0.401418 H\n0.642378 0.869617 0.901418 H\n0.130383 0.357622 0.598582 H\n0.595737 0.407106 0.893434 H\n0.592894 0.404263 0.606566 H\n0.404263 0.592894 0.106566 H\n0.407106 0.595737 0.393434 H\n0.406223 0.391545 0.897936 H\n0.608455 0.593777 0.602064 H\n0.593777 0.608455 0.102064 H\n0.391545 0.406223 0.397936 H\n0.593841 0.186740 0.112567 H\n0.813260 0.406159 0.387433 H\n0.406159 0.813260 0.887433 H\n0.186740 0.593841 0.612567 H\n0.693049 0.307562 0.025588 H\n0.692438 0.306951 0.474412 H\n0.306951 0.692438 0.974412 H\n0.307562 0.693049 0.525588 H\n0.925635 0.659276 0.722159 C\n0.340724 0.074365 0.777841 C\n0.074365 0.340724 0.277841 C\n0.659276 0.925635 0.222159 C\n0.770699 0.605982 0.762933 C\n0.394018 0.229301 0.737067 C\n0.229301 0.394018 0.237067 C\n0.605982 0.770699 0.262933 C\n0.084950 0.508686 0.985760 C\n0.491314 0.915050 0.514240 C\n0.915050 0.491314 0.014240 C\n0.508686 0.084950 0.485760 C\n0.826285 0.098529 0.797282 C\n0.901471 0.173715 0.702718 C\n0.173715 0.901471 0.202718 C\n0.098529 0.826285 0.297282 C\n0.492147 0.271816 0.005320 C\n0.728184 0.507853 0.494680 C\n0.507853 0.728184 0.994680 C\n0.271816 0.492147 0.505320 C\n0.368798 0.206485 0.040344 N\n0.793515 0.631202 0.459656 N\n0.631202 0.793515 0.959656 N\n0.206485 0.368798 0.540344 N\n0.499827 0.363550 0.926131 N\n0.636450 0.500173 0.573869 N\n0.500173 0.636450 0.073869 N\n0.363550 0.499827 0.426131 N\n0.606983 0.244915 0.048985 N\n0.755085 0.393018 0.451015 N\n0.393018 0.755085 0.951015 N\n0.244915 0.606983 0.548985 N\n0.043363 0.564320 0.732752 O\n0.435680 0.956637 0.767248 O\n0.956637 0.435680 0.267248 O\n0.564320 0.043363 0.232752 O\n0.923292 0.793521 0.679462 O\n0.206479 0.076708 0.820538 O\n0.076708 0.206479 0.320538 O\n0.793521 0.923292 0.179462 O\n0.654561 0.699626 0.745437 O\n0.300374 0.345439 0.754563 O\n0.345439 0.300374 0.254563 O\n0.699626 0.654561 0.245437 O\n0.773219 0.474451 0.808642 O\n0.525549 0.226781 0.691358 O\n0.226781 0.525549 0.191358 O\n0.474451 0.773219 0.308642 O\n0.135827 0.578426 0.030890 O\n0.421574 0.864173 0.469110 O\n0.864173 0.421574 0.969110 O\n0.578426 0.135827 0.530890 O\n0.159089 0.451605 0.919688 O\n0.548395 0.840911 0.580312 O\n0.840911 0.548395 0.080312 O\n0.451605 0.159089 0.419688 O\n0.861838 0.132479 0.862925 O\n0.867521 0.138162 0.637075 O\n0.138162 0.867521 0.137075 O\n0.132479 0.861838 0.362925 O\n0.736010 0.008391 0.800667 O\n0.991609 0.263990 0.699333 O\n0.263990 0.991609 0.199333 O\n0.008391 0.736010 0.300667 O\n0.075124 0.152811 0.988518 O\n0.847189 0.924876 0.511482 O\n0.924876 0.847189 0.011482 O\n0.152811 0.075124 0.488518 O\n0.907523 0.194644 0.144492 O\n0.805356 0.092477 0.355508 O\n0.092477 0.805356 0.855508 O\n0.194644 0.907523 0.644492 O\n0.645433 0.354567 0.250000 O\n0.354567 0.645433 0.750000 O\n",
"nsites": 122,
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"elements": [
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],
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"density": 2.2629652534443734,
"density_atomic": 0.09770900083418345,
"volume": 1248.6055425644918,
"volume_molar": 6.163342894294706,
"formula_full": "Nd4 H44 C20 N12 O42",
"formula_reduced": "Nd2H22C10(N2O7)3",
"formula_anonymous": "A2B6C10D21E22",
"energy": -826.44429754,
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"updated_at": "2021-11-28T01:38:04.068000Z",
"spacegroup": 15
},
{
"id": "mp-1521513",
"created_at": "2022-09-04T14:47:23.930419Z",
"structure_string": "Sr1 Sm1 Eu1 Ni1 O6\n1.0\n-0.000000 -4.079116 -4.079116\n4.079116 -0.000000 -4.079116\n4.079116 -4.079116 0.000000\nSr Sm Eu Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Ni\n0.772596 0.227404 0.227404 O\n0.227404 0.772596 0.772596 O\n0.772596 0.227404 0.772596 O\n0.227404 0.772596 0.227404 O\n0.772596 0.772596 0.227404 O\n0.227404 0.227404 0.772596 O\n",
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"formula_full": "Sr1 Sm1 Eu1 Ni1 O6",
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"energy": -76.66813845,
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"updated_at": "2021-11-28T01:37:58.188000Z",
"spacegroup": 216
},
{
"id": "mp-774651",
"created_at": "2022-09-04T14:47:15.474619Z",
"structure_string": "Li4 Zn4 As4 H8 O20\n1.0\n5.215513 0.000000 0.000000\n0.000000 8.465957 0.000000\n0.000000 0.000000 11.086212\nLi Zn As H O\n4 4 4 8 20\ndirect\n0.264131 0.675314 0.180219 Li\n0.764131 0.175314 0.319781 Li\n0.264131 0.824686 0.680219 Li\n0.764131 0.324686 0.819781 Li\n0.762846 0.868852 0.123738 Zn\n0.262846 0.368852 0.376262 Zn\n0.762846 0.631148 0.623738 Zn\n0.262846 0.131148 0.876262 Zn\n0.257709 0.079006 0.170853 As\n0.757709 0.579006 0.329147 As\n0.257709 0.420994 0.670853 As\n0.757709 0.920994 0.829147 As\n0.592574 0.451165 0.016446 H\n0.821958 0.331369 0.041151 H\n0.321958 0.831369 0.458849 H\n0.092574 0.951165 0.483554 H\n0.592574 0.048835 0.516446 H\n0.821958 0.168631 0.541151 H\n0.321958 0.668631 0.958849 H\n0.092574 0.548835 0.983554 H\n0.256234 0.588370 0.014881 O\n0.170790 0.180866 0.043415 O\n0.126990 0.891221 0.168316 O\n0.584916 0.059773 0.189622 O\n0.632286 0.677577 0.207270 O\n0.132286 0.177577 0.292730 O\n0.084916 0.559773 0.310378 O\n0.626990 0.391221 0.331684 O\n0.670790 0.680866 0.456585 O\n0.756234 0.088370 0.485119 O\n0.256234 0.911630 0.514881 O\n0.170790 0.319134 0.543415 O\n0.126990 0.608779 0.668316 O\n0.584916 0.440227 0.689622 O\n0.632286 0.822423 0.707270 O\n0.132286 0.322423 0.792730 O\n0.084916 0.940227 0.810378 O\n0.626990 0.108779 0.831684 O\n0.670790 0.819134 0.956585 O\n0.756234 0.411630 0.985119 O\n",
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"volume": 489.50402796983553,
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"formula_full": "Li4 Zn4 As4 H8 O20",
"formula_reduced": "LiZnAsH2O5",
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"energy": -227.93844377,
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},
{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.796556 0.000000 0.000000\n0.000000 9.028016 0.000000\n0.000000 0.000000 11.744496\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.379768 0.587490 0.809822 Li\n0.379768 0.912510 0.309822 Li\n0.879768 0.087490 0.690178 Li\n0.879768 0.412510 0.190178 Li\n0.355719 0.043949 0.859183 Al\n0.855719 0.956051 0.140817 Al\n0.355719 0.456051 0.359183 Al\n0.855719 0.543949 0.640817 Al\n0.768257 0.880973 0.885925 Si\n0.268257 0.380973 0.614075 Si\n0.268257 0.119027 0.114075 Si\n0.768257 0.619027 0.385925 Si\n0.885187 0.853777 0.551538 H\n0.209471 0.489246 0.990187 H\n0.709471 0.989246 0.509813 H\n0.385187 0.146223 0.448462 H\n0.709471 0.510754 0.009813 H\n0.385187 0.353777 0.948462 H\n0.885187 0.646223 0.051538 H\n0.209471 0.010754 0.490187 H\n0.972750 0.634080 0.768574 O\n0.523358 0.474386 0.673868 O\n0.883679 0.963977 0.552181 O\n0.472750 0.365920 0.231426 O\n0.712319 0.774363 0.307911 O\n0.472750 0.134080 0.731426 O\n0.212319 0.274363 0.192089 O\n0.350392 0.161223 0.981057 O\n0.383679 0.036023 0.447819 O\n0.350392 0.338777 0.481057 O\n0.850392 0.661223 0.518943 O\n0.850392 0.838777 0.018943 O\n0.883679 0.536023 0.052181 O\n0.972750 0.865920 0.268574 O\n0.712319 0.725637 0.807911 O\n0.212319 0.225637 0.692089 O\n0.023358 0.974386 0.826132 O\n0.023358 0.525614 0.326132 O\n0.523358 0.025614 0.173868 O\n0.383679 0.463977 0.947819 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 508.57642384926976,
"volume_molar": 7.656797029094308,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -250.42633823,
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{
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{
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{
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"structure_string": "Ba2 Mg1 Mo4 Se4 O22\n1.0\n8.235545 0.027771 -0.034047\n0.039797 7.239203 -3.523896\n-0.038834 0.050968 9.012434\nBa Mg Mo Se O\n2 1 4 4 22\ndirect\n0.645836 0.221244 0.987794 Ba\n0.159880 0.759602 0.994043 Ba\n0.883815 0.619831 0.249796 Mg\n0.651773 0.867812 0.232134 Mo\n0.160566 0.149153 0.785318 Mo\n0.660749 0.629036 0.790813 Mo\n0.177406 0.359769 0.218416 Mo\n0.805602 0.305740 0.416950 Se\n0.299884 0.120986 0.422491 Se\n0.802180 0.891330 0.591579 Se\n0.317434 0.713165 0.586871 Se\n0.103812 0.557446 0.174092 O\n0.589697 0.812276 0.997946 O\n0.397741 0.923180 0.280011 O\n0.663113 0.868687 0.722402 O\n0.404377 0.639575 0.724194 O\n0.871908 0.856920 0.206887 O\n0.382765 0.318919 0.171198 O\n0.896183 0.388566 0.285946 O\n0.177639 0.026296 0.521186 O\n0.897533 0.087997 0.724605 O\n0.629290 0.428528 0.815920 O\n0.682278 0.493854 0.529590 O\n0.667136 0.160681 0.276188 O\n0.645773 0.621503 0.203356 O\n0.372066 0.144958 0.809301 O\n0.095664 0.168308 0.992135 O\n0.156002 0.135380 0.285144 O\n0.161486 0.844052 0.713139 O\n0.674181 0.981337 0.488869 O\n0.870582 0.661607 0.825843 O\n0.203931 0.517026 0.469188 O\n0.128182 0.373675 0.806653 O\n",
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{
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"structure_string": "Mg1 Zn2 H12 Br6 O6\n1.0\n-4.145762 5.184850 5.301544\n4.145762 -5.184850 5.301544\n4.145762 5.184850 -5.301544\nMg Zn H Br O\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.342395 0.842395 0.500000 Zn\n0.657605 0.157605 0.500000 Zn\n0.101989 0.163246 0.412375 H\n0.249129 0.836754 0.938742 H\n0.750871 0.689613 0.587625 H\n0.898011 0.310387 0.061258 H\n0.898011 0.836754 0.587625 H\n0.750871 0.163246 0.061258 H\n0.249129 0.310387 0.412375 H\n0.101989 0.689613 0.938742 H\n0.826161 0.749622 0.076539 H\n0.326916 0.250378 0.076539 H\n0.673084 0.749622 0.923461 H\n0.173839 0.250378 0.923461 H\n0.500000 0.223274 0.723274 Br\n0.500000 0.776726 0.276726 Br\n0.021083 0.712529 0.308555 Br\n0.596026 0.287471 0.308555 Br\n0.403974 0.712529 0.691445 Br\n0.978917 0.287471 0.691445 Br\n0.146590 0.175941 0.322531 O\n0.146590 0.824059 0.970649 O\n0.853410 0.824059 0.677469 O\n0.853410 0.175941 0.029351 O\n0.803923 0.803923 0.000000 O\n0.196077 0.196077 0.000000 O\n",
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],
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{
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]
}