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{
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{
"id": "mp-570887",
"created_at": "2022-09-04T14:39:10.630020Z",
"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",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-K-Se-Sn",
"density": 4.57994335662116,
"density_atomic": 0.03407486134657616,
"volume": 528.2486645190307,
"volume_molar": 17.673265633420115,
"formula_full": "K4 Ag4 Sn2 Se8",
"formula_reduced": "K2Ag2SnSe4",
"formula_anonymous": "AB2C2D4",
"energy": -67.01230584,
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"band_gap": 0.8472000000000002,
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"is_magnetic": false,
"total_magnetization": 0.0016741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.657000Z",
"spacegroup": 13
},
{
"id": "mp-977188",
"created_at": "2022-09-04T14:39:10.637312Z",
"structure_string": "Li6 Dy2\n1.0\n3.258447 -5.643796 0.000000\n3.258447 5.643796 0.000000\n0.000000 0.000000 5.094581\nLi Dy\n6 2\ndirect\n0.151013 0.302026 0.250000 Li\n0.697974 0.848987 0.250000 Li\n0.151013 0.848987 0.250000 Li\n0.848987 0.697974 0.750000 Li\n0.302026 0.151013 0.750000 Li\n0.848987 0.151013 0.750000 Li\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Dy"
],
"chemical_system": "Dy-Li",
"density": 3.249193776608842,
"density_atomic": 0.04269426593720682,
"volume": 187.37879254713292,
"volume_molar": 14.105268301970918,
"formula_full": "Li6 Dy2",
"formula_reduced": "Li3Dy",
"formula_anonymous": "AB3",
"energy": -18.96703642,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.083000Z",
"spacegroup": 194
},
{
"id": "mp-1212615",
"created_at": "2022-09-04T14:39:10.652069Z",
"structure_string": "Ge6 Pb10 O24\n1.0\n5.139810 -8.902412 0.000000\n5.139810 8.902412 0.000000\n0.000000 0.000000 7.277377\nGe Pb O\n6 10 24\ndirect\n0.393675 0.017972 0.750000 Ge\n0.606325 0.982028 0.250000 Ge\n0.982028 0.375703 0.750000 Ge\n0.017972 0.624297 0.250000 Ge\n0.624297 0.606325 0.750000 Ge\n0.375703 0.393675 0.250000 Ge\n0.333333 0.666667 0.506622 Pb\n0.666667 0.333333 0.493378 Pb\n0.666667 0.333333 0.006622 Pb\n0.333333 0.666667 0.993378 Pb\n0.265963 0.251601 0.750000 Pb\n0.734037 0.748399 0.250000 Pb\n0.748399 0.014363 0.750000 Pb\n0.251601 0.985637 0.250000 Pb\n0.985637 0.734037 0.750000 Pb\n0.014363 0.265963 0.250000 Pb\n0.341587 0.091765 0.561418 O\n0.658413 0.908235 0.438582 O\n0.908235 0.249823 0.561418 O\n0.658413 0.908235 0.061418 O\n0.091765 0.750177 0.438582 O\n0.341587 0.091765 0.938582 O\n0.750177 0.658413 0.561418 O\n0.091765 0.750177 0.061418 O\n0.249823 0.341587 0.438582 O\n0.908235 0.249823 0.938582 O\n0.249823 0.341587 0.061418 O\n0.750177 0.658413 0.938582 O\n0.596057 0.113596 0.750000 O\n0.403943 0.886404 0.250000 O\n0.886404 0.482461 0.750000 O\n0.113596 0.517539 0.250000 O\n0.517539 0.403943 0.750000 O\n0.482461 0.596057 0.250000 O\n0.179918 0.497135 0.750000 O\n0.820082 0.502865 0.250000 O\n0.502865 0.682783 0.750000 O\n0.497135 0.317217 0.250000 O\n0.317217 0.820082 0.750000 O\n0.682783 0.179918 0.250000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 7.210436749870164,
"density_atomic": 0.06006207990385152,
"volume": 665.977602907404,
"volume_molar": 10.026527169289434,
"formula_full": "Ge6 Pb10 O24",
"formula_reduced": "Ge3Pb5O12",
"formula_anonymous": "A3B5C12",
"energy": -252.25223864,
"energy_per_atom": -6.306305966,
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"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 176
},
{
"id": "mp-861628",
"created_at": "2022-09-04T14:39:10.662193Z",
"structure_string": "Er2 Tl1 Cd1\n1.0\n0.000000 3.740357 3.740357\n3.740357 0.000000 3.740357\n3.740357 3.740357 0.000000\nEr Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tl",
"Cd"
],
"chemical_system": "Cd-Er-Tl",
"density": 10.334018028443944,
"density_atomic": 0.03822001286029665,
"volume": 104.65721229924655,
"volume_molar": 15.756511600381652,
"formula_full": "Er2 Tl1 Cd1",
"formula_reduced": "Er2TlCd",
"formula_anonymous": "ABC2",
"energy": -13.70180443,
"energy_per_atom": -3.4254511075,
"energy_above_hull": null,
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"energy_uncorrected": -13.70180443,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0429345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.291000Z",
"spacegroup": 225
},
{
"id": "mp-1204183",
"created_at": "2022-09-04T14:39:10.672049Z",
"structure_string": "Mo8 H148 C48 N12 Cl32\n1.0\n25.229166 0.000000 0.000000\n0.000000 9.904854 0.000000\n0.000000 0.000000 12.052506\nMo H C N Cl\n8 148 48 12 32\ndirect\n0.601684 0.250000 0.273966 Mo\n0.101684 0.250000 0.226034 Mo\n0.398316 0.750000 0.726034 Mo\n0.898316 0.750000 0.773966 Mo\n0.689473 0.250000 0.194245 Mo\n0.189473 0.250000 0.305755 Mo\n0.310527 0.750000 0.805755 Mo\n0.810527 0.750000 0.694245 Mo\n0.623952 0.250000 0.130788 H\n0.123952 0.250000 0.369212 H\n0.376048 0.750000 0.869212 H\n0.876048 0.750000 0.630788 H\n0.999353 0.250000 0.479573 H\n0.499353 0.250000 0.020427 H\n0.000647 0.750000 0.520427 H\n0.500647 0.750000 0.979573 H\n0.976726 0.341267 0.600534 H\n0.476726 0.158733 0.899466 H\n0.023274 0.841267 0.399466 H\n0.523274 0.658733 0.100534 H\n0.023274 0.658733 0.399466 H\n0.523274 0.841267 0.100534 H\n0.976726 0.158733 0.600534 H\n0.476726 0.341267 0.899466 H\n0.837481 0.250000 0.561879 H\n0.337481 0.250000 0.938121 H\n0.162519 0.750000 0.438121 H\n0.662519 0.750000 0.061879 H\n0.883381 0.341706 0.647413 H\n0.383381 0.158294 0.852587 H\n0.116619 0.841706 0.352587 H\n0.616619 0.658294 0.147413 H\n0.116619 0.658294 0.352587 H\n0.616619 0.841706 0.147413 H\n0.883381 0.158294 0.647413 H\n0.383381 0.341706 0.852587 H\n0.938532 0.374495 0.370160 H\n0.438532 0.125505 0.129840 H\n0.061468 0.874495 0.629840 H\n0.561468 0.625505 0.870160 H\n0.061468 0.625505 0.629840 H\n0.561468 0.874495 0.870160 H\n0.938532 0.125505 0.370160 H\n0.438532 0.374495 0.129840 H\n0.868037 0.369416 0.400607 H\n0.368037 0.130584 0.099393 H\n0.131963 0.869416 0.599393 H\n0.631963 0.630584 0.900607 H\n0.131963 0.630584 0.599393 H\n0.631963 0.869416 0.900607 H\n0.868037 0.130584 0.400607 H\n0.368037 0.369416 0.099393 H\n0.912463 0.461996 0.489421 H\n0.412463 0.038004 0.010579 H\n0.087537 0.961996 0.510579 H\n0.587537 0.538004 0.989421 H\n0.087537 0.538004 0.510579 H\n0.587537 0.961996 0.989421 H\n0.912463 0.038004 0.489421 H\n0.412463 0.461996 0.010579 H\n0.831831 0.250000 0.091396 H\n0.331831 0.250000 0.408604 H\n0.168169 0.750000 0.908604 H\n0.668169 0.750000 0.591396 H\n0.835292 0.341129 0.962656 H\n0.335292 0.158871 0.537344 H\n0.164708 0.841129 0.037344 H\n0.664708 0.658871 0.462656 H\n0.164708 0.658871 0.037344 H\n0.664708 0.841129 0.462656 H\n0.835292 0.158871 0.962656 H\n0.335292 0.341129 0.537344 H\n0.973564 0.250000 0.905634 H\n0.473564 0.250000 0.594366 H\n0.026436 0.750000 0.094366 H\n0.526436 0.750000 0.405634 H\n0.916868 0.158537 0.855091 H\n0.416868 0.341463 0.644909 H\n0.083132 0.658537 0.144909 H\n0.583132 0.841463 0.355091 H\n0.083132 0.841463 0.144909 H\n0.583132 0.658537 0.355091 H\n0.916868 0.341463 0.855091 H\n0.416868 0.158537 0.644909 H\n0.907588 0.372591 0.155521 H\n0.407588 0.127409 0.344479 H\n0.092412 0.872591 0.844479 H\n0.592412 0.627409 0.655521 H\n0.092412 0.627409 0.844479 H\n0.592412 0.872591 0.655521 H\n0.907588 0.127409 0.155521 H\n0.407588 0.372591 0.344479 H\n0.969173 0.368929 0.080279 H\n0.469173 0.131071 0.419721 H\n0.030827 0.868929 0.919721 H\n0.530827 0.631071 0.580279 H\n0.030827 0.631071 0.919721 H\n0.530827 0.868929 0.580279 H\n0.969173 0.131071 0.080279 H\n0.469173 0.368929 0.419721 H\n0.913597 0.462998 0.026329 H\n0.413597 0.037002 0.473671 H\n0.086403 0.962998 0.973671 H\n0.586403 0.537002 0.526329 H\n0.086403 0.537002 0.973671 H\n0.586403 0.962998 0.526329 H\n0.913597 0.037002 0.026329 H\n0.413597 0.462998 0.473671 H\n0.744294 0.250000 0.858132 H\n0.244294 0.250000 0.641868 H\n0.255706 0.750000 0.141868 H\n0.755706 0.750000 0.358132 H\n0.774484 0.341472 0.745407 H\n0.274484 0.158528 0.754593 H\n0.225516 0.841472 0.254593 H\n0.725516 0.658528 0.245407 H\n0.225516 0.658528 0.254593 H\n0.725516 0.841472 0.245407 H\n0.774484 0.158528 0.745407 H\n0.274484 0.341472 0.754593 H\n0.671996 0.250000 0.542684 H\n0.171996 0.250000 0.957316 H\n0.328004 0.750000 0.457316 H\n0.828004 0.750000 0.042684 H\n0.732811 0.341253 0.563537 H\n0.232811 0.158747 0.936463 H\n0.267189 0.841253 0.436463 H\n0.767189 0.658747 0.063537 H\n0.267189 0.658747 0.436463 H\n0.767189 0.841253 0.063537 H\n0.732811 0.158747 0.563537 H\n0.232811 0.341253 0.936463 H\n0.664574 0.372372 0.829811 H\n0.164574 0.127628 0.670189 H\n0.335426 0.872372 0.170189 H\n0.835426 0.627628 0.329811 H\n0.335426 0.627628 0.170189 H\n0.835426 0.872372 0.329811 H\n0.664574 0.127628 0.829811 H\n0.164574 0.372372 0.670189 H\n0.693401 0.462766 0.715737 H\n0.193401 0.037234 0.784263 H\n0.306599 0.962766 0.284263 H\n0.806599 0.537234 0.215737 H\n0.306599 0.537234 0.284263 H\n0.806599 0.962766 0.215737 H\n0.693401 0.037234 0.715737 H\n0.193401 0.462766 0.784263 H\n0.632446 0.370638 0.695215 H\n0.132446 0.129362 0.804785 H\n0.367554 0.870638 0.304785 H\n0.867554 0.629362 0.195215 H\n0.367554 0.629362 0.304785 H\n0.867554 0.870638 0.195215 H\n0.632446 0.129362 0.695215 H\n0.132446 0.370638 0.804785 H\n0.971850 0.250000 0.549881 C\n0.471850 0.250000 0.950119 C\n0.028150 0.750000 0.450119 C\n0.528150 0.750000 0.049881 C\n0.877198 0.250000 0.598145 C\n0.377198 0.250000 0.901855 C\n0.122802 0.750000 0.401855 C\n0.622802 0.750000 0.098145 C\n0.908203 0.373805 0.435388 C\n0.408203 0.126195 0.064612 C\n0.091797 0.873805 0.564612 C\n0.591797 0.626195 0.935388 C\n0.091797 0.626195 0.564612 C\n0.591797 0.873805 0.935388 C\n0.908203 0.126195 0.435388 C\n0.408203 0.373805 0.064612 C\n0.847952 0.250000 0.006909 C\n0.347952 0.250000 0.493091 C\n0.152048 0.750000 0.993091 C\n0.652048 0.750000 0.506909 C\n0.930321 0.250000 0.897837 C\n0.430321 0.250000 0.602163 C\n0.069679 0.750000 0.102163 C\n0.569679 0.750000 0.397837 C\n0.925861 0.373426 0.073117 C\n0.425861 0.126574 0.426883 C\n0.074139 0.873426 0.926883 C\n0.574139 0.626574 0.573117 C\n0.074139 0.626574 0.926883 C\n0.574139 0.873426 0.573117 C\n0.925861 0.126574 0.073117 C\n0.425861 0.373426 0.426883 C\n0.752780 0.250000 0.768783 C\n0.252780 0.250000 0.731217 C\n0.247220 0.750000 0.231217 C\n0.747220 0.750000 0.268783 C\n0.710519 0.250000 0.584876 C\n0.210519 0.250000 0.915124 C\n0.289481 0.750000 0.415124 C\n0.789481 0.750000 0.084876 C\n0.670357 0.373566 0.739506 C\n0.170357 0.126434 0.760494 C\n0.329643 0.873566 0.260494 C\n0.829643 0.626434 0.239506 C\n0.329643 0.626434 0.260494 C\n0.829643 0.873566 0.239506 C\n0.670357 0.126434 0.739506 C\n0.170357 0.373566 0.760494 C\n0.916457 0.250000 0.504819 N\n0.416457 0.250000 0.995181 N\n0.083543 0.750000 0.495181 N\n0.583543 0.750000 0.004819 N\n0.907307 0.250000 0.012598 N\n0.407307 0.250000 0.487402 N\n0.092693 0.750000 0.987402 N\n0.592693 0.750000 0.512598 N\n0.701005 0.250000 0.707997 N\n0.201005 0.250000 0.792003 N\n0.298995 0.750000 0.292003 N\n0.798995 0.750000 0.207997 N\n0.665937 0.424531 0.336014 Cl\n0.165937 0.075469 0.163986 Cl\n0.334063 0.924531 0.663986 Cl\n0.834063 0.575469 0.836014 Cl\n0.334063 0.575469 0.663986 Cl\n0.834063 0.924531 0.836014 Cl\n0.665937 0.075469 0.336014 Cl\n0.165937 0.424531 0.163986 Cl\n0.540362 0.425162 0.213527 Cl\n0.040362 0.074838 0.286473 Cl\n0.459638 0.925162 0.786473 Cl\n0.959638 0.574838 0.713527 Cl\n0.459638 0.574838 0.786473 Cl\n0.959638 0.925162 0.713527 Cl\n0.540362 0.074838 0.213527 Cl\n0.040362 0.425162 0.286473 Cl\n0.567483 0.250000 0.472473 Cl\n0.067483 0.250000 0.027527 Cl\n0.432517 0.750000 0.527527 Cl\n0.932517 0.750000 0.972473 Cl\n0.709428 0.422839 0.059656 Cl\n0.209428 0.077161 0.440344 Cl\n0.290572 0.922839 0.940344 Cl\n0.790572 0.577161 0.559656 Cl\n0.290572 0.577161 0.940344 Cl\n0.790572 0.922839 0.559656 Cl\n0.709428 0.077161 0.059656 Cl\n0.209428 0.422839 0.440344 Cl\n0.781543 0.250000 0.277066 Cl\n0.281543 0.250000 0.222934 Cl\n0.218457 0.750000 0.722934 Cl\n0.718457 0.750000 0.777066 Cl\n",
"nsites": 248,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-Mo-N",
"density": 1.5414326635491606,
"density_atomic": 0.08234236792276595,
"volume": 3011.81525691142,
"volume_molar": 7.313538475901667,
"formula_full": "Mo8 H148 C48 N12 Cl32",
"formula_reduced": "Mo2H37C12N3Cl8",
"formula_anonymous": "A2B3C8D12E37",
"energy": -1285.72036873,
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"updated_at": "2021-11-28T01:34:34.299000Z",
"spacegroup": 62
},
{
"id": "mp-1184266",
"created_at": "2022-09-04T14:39:10.683580Z",
"structure_string": "Ga1 Sn3\n1.0\n-2.319463 2.319463 4.900838\n2.319463 -2.319463 4.900838\n2.319463 2.319463 -4.900838\nGa Sn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Sn",
"density": 6.705073952339229,
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"volume": 105.46424217768764,
"volume_molar": 15.878012788519097,
"formula_full": "Ga1 Sn3",
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"formula_anonymous": "AB3",
"energy": -14.85221282,
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