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{
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"results": [
{
"id": "mp-1209921",
"created_at": "2022-09-04T14:39:06.925702Z",
"structure_string": "Nd4 Si10 Ni6\n1.0\n-2.886345 4.839570 5.729337\n2.886345 -4.839570 5.729337\n2.886345 4.839570 -5.729337\nNd Si Ni\n4 10 6\ndirect\n0.632641 0.868491 0.764150 Nd\n0.367359 0.131509 0.235850 Nd\n0.104341 0.368491 0.735850 Nd\n0.895659 0.631509 0.264150 Nd\n0.268665 0.018665 0.750000 Si\n0.731335 0.981335 0.250000 Si\n0.731335 0.481335 0.750000 Si\n0.268665 0.518665 0.250000 Si\n0.456195 0.607364 0.848831 Si\n0.543805 0.392636 0.151169 Si\n0.758533 0.107364 0.651169 Si\n0.241467 0.892636 0.348831 Si\n0.000000 0.750000 0.750000 Si\n0.000000 0.250000 0.250000 Si\n0.244212 0.634880 0.609332 Ni\n0.755788 0.365120 0.390668 Ni\n0.025548 0.134880 0.890668 Ni\n0.974452 0.865120 0.109332 Ni\n0.500000 0.750000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n",
"nsites": 20,
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"elements": [
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"density": 6.276378612416647,
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"volume": 320.1248410449008,
"volume_molar": 9.639184267725089,
"formula_full": "Nd4 Si10 Ni6",
"formula_reduced": "Nd2Si5Ni3",
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"energy": -122.68800797,
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"updated_at": "2021-11-28T01:34:25.265000Z",
"spacegroup": 72
},
{
"id": "mp-1232347",
"created_at": "2022-09-04T14:39:06.554488Z",
"structure_string": "Tb6 Mg6 Se18\n1.0\n6.929893 0.000000 0.000000\n-3.464946 6.001463 0.000000\n0.000000 0.000000 19.291840\nTb Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.347606 Tb\n0.000000 0.000000 0.652394 Tb\n0.666667 0.333333 0.680939 Tb\n0.666667 0.333333 0.985727 Tb\n0.333333 0.666667 0.014273 Tb\n0.333333 0.666667 0.319061 Tb\n0.000000 0.000000 0.161124 Mg\n0.000000 0.000000 0.838876 Mg\n0.666667 0.333333 0.494457 Mg\n0.666667 0.333333 0.172209 Mg\n0.333333 0.666667 0.827791 Mg\n0.333333 0.666667 0.505543 Mg\n0.993730 0.360169 0.583418 Se\n0.006270 0.639831 0.416582 Se\n0.639831 0.633561 0.583418 Se\n0.360169 0.366439 0.416582 Se\n0.366439 0.006270 0.583418 Se\n0.633561 0.993730 0.416582 Se\n0.660397 0.693502 0.916751 Se\n0.672937 0.973164 0.749915 Se\n0.306498 0.966894 0.916751 Se\n0.026836 0.699772 0.749915 Se\n0.033106 0.339603 0.916751 Se\n0.300228 0.327063 0.749915 Se\n0.327063 0.026836 0.250085 Se\n0.339603 0.306498 0.083249 Se\n0.973164 0.300228 0.250085 Se\n0.693502 0.033106 0.083249 Se\n0.699772 0.672937 0.250085 Se\n0.966894 0.660397 0.083249 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tb",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tb",
"density": 5.216826768392377,
"density_atomic": 0.037390729757850134,
"volume": 802.3379108748617,
"volume_molar": 16.10597278790917,
"formula_full": "Tb6 Mg6 Se18",
"formula_reduced": "TbMgSe3",
"formula_anonymous": "ABC3",
"energy": -145.43023243000002,
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"energy_uncorrected": -136.93423243,
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"updated_at": "2021-11-28T01:34:42.459000Z",
"spacegroup": 148
},
{
"id": "mp-1233743",
"created_at": "2022-09-04T14:39:06.565768Z",
"structure_string": "Mg1 Hg8 N4 O16\n1.0\n5.493889 0.102258 -0.906710\n0.015947 6.890158 -0.593197\n0.203143 -1.212744 13.900770\nMg Hg N O\n1 8 4 16\ndirect\n0.616535 0.255827 0.941541 Mg\n0.448994 0.792850 0.272156 Hg\n0.461334 0.277634 0.264557 Hg\n0.534897 0.289272 0.708833 Hg\n0.538272 0.804004 0.734550 Hg\n0.817582 0.532776 0.542397 Hg\n0.289436 0.896079 0.961175 Hg\n0.145738 0.553265 0.431369 Hg\n0.836669 0.953843 0.062763 Hg\n0.998631 0.035805 0.622801 N\n0.099481 0.416734 0.886493 N\n0.881119 0.464505 0.137126 N\n0.992477 0.035412 0.379203 N\n0.170848 0.513673 0.828987 O\n0.015816 0.217303 0.659749 O\n0.919580 0.395468 0.215814 O\n0.985072 0.861386 0.329083 O\n0.467892 0.001231 0.184896 O\n0.452783 0.557723 0.350742 O\n0.544284 0.090635 0.807890 O\n0.535176 0.535349 0.639274 O\n0.677827 0.417141 0.078584 O\n0.192205 0.126991 0.398451 O\n0.792004 0.953505 0.608963 O\n0.248542 0.331286 0.944917 O\n0.025896 0.576379 0.114387 O\n0.801844 0.111944 0.408662 O\n0.872153 0.405404 0.889760 O\n0.184531 0.939169 0.600083 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"Hg",
"N",
"O"
],
"chemical_system": "Hg-Mg-N-O",
"density": 6.1570240317051566,
"density_atomic": 0.05539681190027171,
"volume": 523.495829547147,
"volume_molar": 10.87091576829616,
"formula_full": "Mg1 Hg8 N4 O16",
"formula_reduced": "MgHg8(NO4)4",
"formula_anonymous": "AB4C8D16",
"energy": -139.88940867,
"energy_per_atom": -4.82377271275862,
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"band_gap": 0.4633,
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"updated_at": "2021-11-28T01:34:30.621000Z",
"spacegroup": 1
},
{
"id": "mp-1191528",
"created_at": "2022-09-04T14:39:06.942762Z",
"structure_string": "Dy8 Si12 Rh4\n1.0\n4.091059 -7.085921 0.000000\n4.091059 7.085921 0.000000\n0.000000 0.000000 7.910730\nDy Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.509104 0.490896 0.250000 Dy\n0.509104 0.018209 0.250000 Dy\n0.981791 0.490896 0.250000 Dy\n0.490896 0.509104 0.750000 Dy\n0.490896 0.981791 0.750000 Dy\n0.018209 0.509104 0.750000 Dy\n0.166757 0.833243 0.499274 Si\n0.166757 0.333515 0.499274 Si\n0.666485 0.833243 0.499274 Si\n0.833243 0.166757 0.500726 Si\n0.833243 0.666485 0.500726 Si\n0.333515 0.166757 0.500726 Si\n0.833243 0.166757 0.999274 Si\n0.833243 0.666485 0.999274 Si\n0.333515 0.166757 0.999274 Si\n0.166757 0.833243 0.000726 Si\n0.166757 0.333515 0.000726 Si\n0.666485 0.833243 0.000726 Si\n0.333333 0.666667 0.467621 Rh\n0.666667 0.333333 0.532379 Rh\n0.666667 0.333333 0.967621 Rh\n0.333333 0.666667 0.032379 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Rh"
],
"chemical_system": "Dy-Rh-Si",
"density": 7.417163201538774,
"density_atomic": 0.05232781915291815,
"volume": 458.6470521514482,
"volume_molar": 11.508487946729506,
"formula_full": "Dy8 Si12 Rh4",
"formula_reduced": "Dy2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -153.86245992,
"energy_per_atom": -6.41093583,
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"updated_at": "2021-11-28T01:34:44.351000Z",
"spacegroup": 194
},
{
"id": "mp-1199123",
"created_at": "2022-09-04T14:39:06.945030Z",
"structure_string": "Pr2 H32 N14 O38\n1.0\n4.456725 5.510516 0.000000\n-4.456725 5.510516 0.000000\n0.000000 4.092629 17.968523\nPr H N O\n2 32 14 38\ndirect\n0.985884 0.868881 0.425006 Pr\n0.868881 0.985884 0.925006 Pr\n0.354353 0.077775 0.397152 H\n0.077775 0.354353 0.897152 H\n0.180907 0.251428 0.383106 H\n0.251428 0.180907 0.883106 H\n0.769169 0.504517 0.452331 H\n0.504517 0.769169 0.952331 H\n0.600518 0.682737 0.468565 H\n0.682737 0.600518 0.968565 H\n0.825729 0.370391 0.261374 H\n0.370391 0.825729 0.761374 H\n0.834174 0.592760 0.261972 H\n0.592760 0.834174 0.761972 H\n0.477128 0.158439 0.210057 H\n0.158439 0.477128 0.710057 H\n0.305537 0.078046 0.263720 H\n0.078046 0.305537 0.763720 H\n0.880193 0.486442 0.665771 H\n0.486442 0.880193 0.165771 H\n0.642221 0.593272 0.688784 H\n0.593272 0.642221 0.188784 H\n0.705236 0.405670 0.637191 H\n0.405670 0.705236 0.137191 H\n0.750775 0.627179 0.599900 H\n0.627179 0.750775 0.099900 H\n0.436273 0.023628 0.644303 H\n0.023628 0.436273 0.144303 H\n0.231605 0.041551 0.604524 H\n0.041551 0.231605 0.104524 H\n0.246842 0.215418 0.654788 H\n0.215418 0.246842 0.154788 H\n0.384046 0.195625 0.570143 H\n0.195625 0.384046 0.070143 H\n0.744160 0.528885 0.647968 N\n0.528885 0.744160 0.147968 N\n0.327025 0.117564 0.618145 N\n0.117564 0.327025 0.118145 N\n0.249259 0.580908 0.326924 N\n0.580908 0.249259 0.826924 N\n0.268525 0.634103 0.534461 N\n0.634103 0.268525 0.034461 N\n0.849807 0.032534 0.578104 N\n0.032534 0.849807 0.078104 N\n0.626882 0.210314 0.432361 N\n0.210314 0.626882 0.932361 N\n0.846640 0.978403 0.267735 N\n0.978403 0.846640 0.767735 N\n0.222352 0.108805 0.382704 O\n0.108805 0.222352 0.882704 O\n0.743566 0.637995 0.465050 O\n0.637995 0.743566 0.965050 O\n0.258988 0.761163 0.321048 O\n0.761163 0.258988 0.821048 O\n0.126250 0.516883 0.381087 O\n0.516883 0.126250 0.881087 O\n0.350972 0.473695 0.283264 O\n0.473695 0.350972 0.783264 O\n0.334137 0.747744 0.477701 O\n0.747744 0.334137 0.977701 O\n0.093486 0.610261 0.537974 O\n0.610261 0.093486 0.037974 O\n0.371375 0.552428 0.583206 O\n0.552428 0.371375 0.083206 O\n0.024666 0.030807 0.545690 O\n0.030807 0.024666 0.045690 O\n0.746723 0.938413 0.551886 O\n0.938413 0.746723 0.051886 O\n0.780334 0.122165 0.631798 O\n0.122165 0.780334 0.131798 O\n0.797376 0.244976 0.432073 O\n0.244976 0.797376 0.932073 O\n0.617059 0.048295 0.412413 O\n0.048295 0.617059 0.912413 O\n0.477303 0.326234 0.452385 O\n0.326234 0.477303 0.952385 O\n0.918845 0.100238 0.293433 O\n0.100238 0.918845 0.793433 O\n0.853769 0.808444 0.305698 O\n0.808444 0.853769 0.805698 O\n0.772339 0.024143 0.209217 O\n0.024143 0.772339 0.709217 O\n0.811912 0.500378 0.231406 O\n0.500378 0.811912 0.731406 O\n0.361647 0.102553 0.211034 O\n0.102553 0.361647 0.711034 O\n",
"nsites": 86,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "H-N-O-Pr",
"density": 2.1037539716548768,
"density_atomic": 0.09744239976057284,
"volume": 882.572681002437,
"volume_molar": 6.180205716194481,
"formula_full": "Pr2 H32 N14 O38",
"formula_reduced": "PrH16N7O19",
"formula_anonymous": "AB7C16D19",
"energy": -518.88506863,
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"updated_at": "2021-11-28T01:34:27.017000Z",
"spacegroup": 9
},
{
"id": "mp-22205",
"created_at": "2022-09-04T14:39:06.356280Z",
"structure_string": "In2 N2\n1.0\n1.791941 -3.103733 0.000000\n1.791941 3.103733 0.000000\n0.000000 0.000000 5.790932\nIn N\n2 2\ndirect\n0.666667 0.333333 0.500359 In\n0.333333 0.666667 0.000359 In\n0.666667 0.333333 0.879641 N\n0.333333 0.666667 0.379641 N\n",
"nsites": 4,
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"elements": [
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],
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"density": 6.641890506103773,
"density_atomic": 0.062097407646339794,
"volume": 64.4149273151787,
"volume_molar": 9.697893983429376,
"formula_full": "In2 N2",
"formula_reduced": "InN",
"formula_anonymous": "AB",
"energy": -22.49174227,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:39.116000Z",
"spacegroup": 186
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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],
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"density": 4.9213298979513365,
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"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
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"energy": -337.33838219,
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"spacegroup": 62
},
{
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{
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{
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}