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{
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"results": [
{
"id": "mp-1224443",
"created_at": "2022-09-04T14:46:36.992368Z",
"structure_string": "K6 Er8 Cu10 Te20\n1.0\n4.328846 0.000000 0.000000\n0.000000 16.550669 0.000000\n0.000000 0.000000 17.668360\nK Er Cu Te\n6 8 10 20\ndirect\n0.500000 0.079994 0.335968 K\n0.500000 0.421174 0.662142 K\n0.000000 0.578826 0.162142 K\n0.000000 0.920006 0.835968 K\n0.500000 0.249648 0.498923 K\n0.000000 0.750352 0.998923 K\n0.500000 0.536198 0.447718 Er\n0.500000 0.959053 0.554567 Er\n0.000000 0.040947 0.054567 Er\n0.000000 0.463802 0.947718 Er\n0.500000 0.314826 0.214055 Er\n0.500000 0.182298 0.786073 Er\n0.000000 0.817702 0.286073 Er\n0.000000 0.685174 0.714055 Er\n0.500000 0.591903 0.845567 Cu\n0.500000 0.910478 0.154542 Cu\n0.000000 0.089522 0.654542 Cu\n0.000000 0.408097 0.345567 Cu\n0.500000 0.312362 0.042618 Cu\n0.500000 0.185315 0.959162 Cu\n0.000000 0.814685 0.459162 Cu\n0.000000 0.687638 0.542618 Cu\n0.500000 0.656363 0.309141 Cu\n0.000000 0.343637 0.809141 Cu\n0.500000 0.577318 0.994952 Te\n0.500000 0.922408 0.006191 Te\n0.000000 0.077592 0.506191 Te\n0.000000 0.422682 0.494952 Te\n0.500000 0.880703 0.397385 Te\n0.500000 0.619007 0.600879 Te\n0.000000 0.380993 0.100879 Te\n0.000000 0.119297 0.897385 Te\n0.500000 0.482013 0.286233 Te\n0.500000 0.021714 0.713875 Te\n0.000000 0.978286 0.213875 Te\n0.000000 0.517987 0.786233 Te\n0.500000 0.334543 0.894383 Te\n0.500000 0.163349 0.105416 Te\n0.000000 0.836651 0.605416 Te\n0.000000 0.665457 0.394383 Te\n0.500000 0.746117 0.185742 Te\n0.500000 0.748342 0.814568 Te\n0.000000 0.251658 0.314568 Te\n0.000000 0.253883 0.685742 Te\n",
"nsites": 44,
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"elements": [
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"Er",
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"Te"
],
"chemical_system": "Cu-Er-K-Te",
"density": 6.244292437983979,
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"volume": 1265.854904967632,
"volume_molar": 17.325355498753414,
"formula_full": "K6 Er8 Cu10 Te20",
"formula_reduced": "K3Er4(CuTe2)5",
"formula_anonymous": "A3B4C5D10",
"energy": -195.95202417,
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"updated_at": "2021-11-28T01:37:45.693000Z",
"spacegroup": 31
},
{
"id": "mp-676349",
"created_at": "2022-09-04T14:46:36.956387Z",
"structure_string": "Ga7 Cu3 Se12\n1.0\n1.959399 10.423879 0.000000\n-1.959399 10.423879 0.000000\n0.000000 8.898740 13.028226\nGa Cu Se\n7 3 12\ndirect\n0.003549 0.003549 0.997305 Ga\n0.003395 0.003395 0.498662 Ga\n0.340295 0.340295 0.248297 Ga\n0.669138 0.669138 0.238776 Ga\n0.671475 0.671475 0.994169 Ga\n0.995056 0.995056 0.754492 Ga\n0.331500 0.331500 0.491143 Ga\n0.665743 0.665743 0.501724 Cu\n0.329693 0.329693 0.758032 Cu\n0.665572 0.665572 0.756180 Cu\n0.412335 0.412335 0.058621 Se\n0.751092 0.751092 0.060170 Se\n0.079171 0.079171 0.310076 Se\n0.079111 0.079111 0.071541 Se\n0.412496 0.412496 0.568127 Se\n0.419640 0.419640 0.310186 Se\n0.744661 0.744661 0.569905 Se\n0.747783 0.747783 0.314497 Se\n0.084737 0.084737 0.810476 Se\n0.085479 0.085479 0.562320 Se\n0.412666 0.412666 0.818294 Se\n0.750956 0.750956 0.810519 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Cu",
"Se"
],
"chemical_system": "Cu-Ga-Se",
"density": 5.0741185006219185,
"density_atomic": 0.04133854227462319,
"volume": 532.1909963309304,
"volume_molar": 14.567859505043211,
"formula_full": "Ga7 Cu3 Se12",
"formula_reduced": "Ga7(CuSe4)3",
"formula_anonymous": "A3B7C12",
"energy": -91.90063417,
"energy_per_atom": -4.1773015531818185,
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"updated_at": "2021-11-28T01:37:43.997000Z",
"spacegroup": 8
},
{
"id": "mp-1206333",
"created_at": "2022-09-04T14:46:36.968702Z",
"structure_string": "Tb1 Cr2 Si2 C1\n1.0\n3.969336 0.000000 0.000000\n0.000000 3.969336 0.000000\n0.000000 0.000000 5.252137\nTb Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.500000 Tb\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.270624 Si\n0.500000 0.500000 0.729376 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 6,
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"elements": [
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"Cr",
"Si",
"C"
],
"chemical_system": "C-Cr-Si-Tb",
"density": 6.64409024064768,
"density_atomic": 0.07250692352546816,
"volume": 82.75071825234029,
"volume_molar": 8.305607888444907,
"formula_full": "Tb1 Cr2 Si2 C1",
"formula_reduced": "TbCr2Si2C",
"formula_anonymous": "ABC2D2",
"energy": -46.65100465,
"energy_per_atom": -7.7751674416666665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:44.162000Z",
"spacegroup": 123
},
{
"id": "mp-1022044",
"created_at": "2022-09-04T14:46:36.994199Z",
"structure_string": "Mg12 Co2 W2\n1.0\n4.778814 0.000000 0.000000\n0.000000 5.707032 0.000000\n0.000000 0.000000 10.673343\nMg Co W\n12 2 2\ndirect\n0.500000 0.250725 0.424741 Mg\n0.500000 0.749275 0.424741 Mg\n0.000000 0.747759 0.084898 Mg\n0.000000 0.252241 0.084898 Mg\n0.000000 0.000000 0.313145 Mg\n0.000000 0.500000 0.320254 Mg\n0.500000 0.750725 0.924741 Mg\n0.500000 0.249275 0.924741 Mg\n0.000000 0.247759 0.584898 Mg\n0.000000 0.752241 0.584898 Mg\n0.000000 0.500000 0.813145 Mg\n0.000000 0.000000 0.820254 Mg\n0.500000 0.000000 0.170669 Co\n0.500000 0.500000 0.670669 Co\n0.500000 0.500000 0.176649 W\n0.500000 0.000000 0.676649 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Co",
"W"
],
"chemical_system": "Co-Mg-W",
"density": 4.433580097163453,
"density_atomic": 0.05496536059119044,
"volume": 291.0924230808084,
"volume_molar": 10.95624716226313,
"formula_full": "Mg12 Co2 W2",
"formula_reduced": "Mg6CoW",
"formula_anonymous": "ABC6",
"energy": -53.47771237,
"energy_per_atom": -3.342357023125,
"energy_above_hull": null,
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"energy_uncorrected": -53.47771237,
"band_gap": 0.0,
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"total_magnetization": 0.001986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.538000Z",
"spacegroup": 38
},
{
"id": "mp-1041904",
"created_at": "2022-09-04T14:46:37.001661Z",
"structure_string": "Ca8 Mn8 Si16 O48\n1.0\n5.485102 0.000000 0.000000\n0.000000 9.831449 0.000000\n0.000000 0.000000 19.229276\nCa Mn Si O\n8 8 16 48\ndirect\n0.611862 0.145085 0.377443 Ca\n0.388138 0.854915 0.622557 Ca\n0.611862 0.645085 0.122557 Ca\n0.111862 0.854915 0.122557 Ca\n0.888138 0.145085 0.877443 Ca\n0.388138 0.354915 0.877443 Ca\n0.111862 0.354915 0.377443 Ca\n0.888138 0.645085 0.622557 Ca\n0.385680 0.989473 0.873062 Mn\n0.614320 0.010527 0.126938 Mn\n0.885680 0.010527 0.626938 Mn\n0.114320 0.989473 0.373062 Mn\n0.385680 0.489473 0.626938 Mn\n0.614320 0.510527 0.373062 Mn\n0.885680 0.510527 0.873062 Mn\n0.114320 0.489473 0.126938 Mn\n0.557381 0.666022 0.773292 Si\n0.741216 0.831878 0.475377 Si\n0.758784 0.831878 0.975377 Si\n0.942619 0.166022 0.226708 Si\n0.057381 0.333978 0.726708 Si\n0.442619 0.833978 0.273292 Si\n0.241216 0.668122 0.475377 Si\n0.741216 0.331878 0.024623 Si\n0.758784 0.331878 0.524623 Si\n0.942619 0.666022 0.273292 Si\n0.442619 0.333978 0.226708 Si\n0.557381 0.166022 0.726708 Si\n0.258784 0.168122 0.524623 Si\n0.057381 0.833978 0.773292 Si\n0.258784 0.668122 0.975377 Si\n0.241216 0.168122 0.024623 Si\n0.927156 0.521554 0.313407 O\n0.306852 0.032791 0.068289 O\n0.072844 0.478446 0.686593 O\n0.745448 0.346771 0.939600 O\n0.245448 0.153229 0.939600 O\n0.955598 0.216183 0.045616 O\n0.957596 0.657034 0.188445 O\n0.042404 0.842966 0.688445 O\n0.745448 0.846771 0.560400 O\n0.957596 0.157034 0.311555 O\n0.427156 0.478446 0.186593 O\n0.754552 0.346771 0.439600 O\n0.693148 0.967209 0.931711 O\n0.457596 0.842966 0.188445 O\n0.572844 0.021554 0.686593 O\n0.306852 0.532791 0.431711 O\n0.427156 0.978446 0.313407 O\n0.181228 0.758847 0.298887 O\n0.318772 0.758847 0.798887 O\n0.544402 0.716183 0.954384 O\n0.754552 0.846771 0.060400 O\n0.542404 0.657034 0.688445 O\n0.806852 0.467209 0.068289 O\n0.181228 0.258847 0.201113 O\n0.254552 0.153229 0.439600 O\n0.542404 0.157034 0.811555 O\n0.693148 0.467209 0.568289 O\n0.245448 0.653229 0.560400 O\n0.193148 0.532791 0.931711 O\n0.681228 0.741153 0.298887 O\n0.072844 0.978446 0.813407 O\n0.818772 0.741153 0.798887 O\n0.818772 0.241153 0.701113 O\n0.806852 0.967209 0.431711 O\n0.254552 0.653229 0.060400 O\n0.193148 0.032791 0.568289 O\n0.318772 0.258847 0.701113 O\n0.044402 0.783817 0.954384 O\n0.455598 0.783817 0.454384 O\n0.681228 0.241153 0.201113 O\n0.455598 0.283817 0.045616 O\n0.544402 0.216183 0.545616 O\n0.044402 0.283817 0.545616 O\n0.457596 0.342966 0.311555 O\n0.572844 0.521554 0.813407 O\n0.955598 0.716183 0.454384 O\n0.042404 0.342966 0.811555 O\n0.927156 0.021554 0.186593 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Ca-Mn-O-Si",
"density": 3.166600627401342,
"density_atomic": 0.0771480254897543,
"volume": 1036.9675632284907,
"volume_molar": 7.805955786645213,
"formula_full": "Ca8 Mn8 Si16 O48",
"formula_reduced": "CaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -659.9962378600001,
"energy_per_atom": -8.24995297325,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:42.596000Z",
"spacegroup": 61
},
{
"id": "mp-1104547",
"created_at": "2022-09-04T14:46:37.003269Z",
"structure_string": "Ho3 Ga9 Ru3\n1.0\n6.414601 0.000000 0.000000\n0.000000 6.414601 0.000000\n0.000000 0.000000 6.414601\nHo Ga Ru\n3 9 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.500000 0.500000 Ga\n0.211198 0.211198 0.788802 Ga\n0.211198 0.788802 0.211198 Ga\n0.788802 0.211198 0.211198 Ga\n0.788802 0.788802 0.788802 Ga\n0.788802 0.788802 0.211198 Ga\n0.788802 0.211198 0.788802 Ga\n0.211198 0.788802 0.788802 Ga\n0.211198 0.211198 0.211198 Ga\n0.000000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n",
"nsites": 15,
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"elements": [
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],
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"density": 8.96829326432778,
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"volume": 263.94226722543476,
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"formula_full": "Ho3 Ga9 Ru3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:41.039000Z",
"spacegroup": 221
},
{
"id": "mp-1104716",
"created_at": "2022-09-04T14:46:37.006625Z",
"structure_string": "K1 Cr2 Fe1 O10\n1.0\n2.733357 5.595547 0.000000\n-2.733357 5.595547 0.000000\n0.000000 3.303444 7.058460\nK Cr Fe O\n1 2 1 10\ndirect\n0.000000 0.000000 0.500000 K\n0.607169 0.607169 0.722931 Cr\n0.392831 0.392831 0.277069 Cr\n0.000000 0.000000 0.000000 Fe\n0.253871 0.768478 0.818076 O\n0.768478 0.253871 0.818076 O\n0.746129 0.231522 0.181924 O\n0.231522 0.746129 0.181924 O\n0.738994 0.738994 0.758925 O\n0.261006 0.261006 0.241075 O\n0.645456 0.645456 0.497955 O\n0.354544 0.354544 0.502045 O\n0.820584 0.820584 0.081988 O\n0.179416 0.179416 0.918012 O\n",
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],
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"density": 2.760446864450017,
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"volume": 215.91303371237072,
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"formula_full": "K1 Cr2 Fe1 O10",
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{
"id": "mp-755351",
"created_at": "2022-09-04T14:46:37.006679Z",
"structure_string": "Li2 Fe3 Cu1 O8\n1.0\n5.113726 1.543552 -2.491635\n1.643660 -5.627322 0.012427\n1.567892 -2.579711 -5.154733\nLi Fe Cu O\n2 3 1 8\ndirect\n0.500024 0.000035 0.000002 Li\n0.499962 0.499958 0.499999 Li\n0.999994 0.999987 0.500008 Fe\n0.000009 0.500006 0.999996 Fe\n0.999995 0.500031 0.499977 Fe\n0.000001 0.999965 0.000032 Cu\n0.212115 0.222977 0.023816 O\n0.210444 0.755280 0.024295 O\n0.216001 0.261159 0.513740 O\n0.215838 0.726226 0.522965 O\n0.784162 0.273777 0.477035 O\n0.783984 0.738840 0.486256 O\n0.789579 0.244742 0.975684 O\n0.787890 0.777019 0.976194 O\n",
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"volume": 150.18872698341468,
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"formula_full": "Li2 Fe3 Cu1 O8",
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{
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{
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"structure_string": "Pr2 Cr2 Co15\n1.0\n4.219681 4.712057 0.000000\n-4.219681 4.712057 0.000000\n0.000000 1.006790 6.213885\nPr Cr Co\n2 2 15\ndirect\n0.652313 0.652313 0.649079 Pr\n0.347687 0.347687 0.350921 Pr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.715541 0.284459 0.000000 Co\n0.000133 0.716729 0.283102 Co\n0.283271 0.999867 0.716898 Co\n0.999867 0.283271 0.716898 Co\n0.716729 0.000133 0.283102 Co\n0.284459 0.715541 0.000000 Co\n0.342518 0.342518 0.858803 Co\n0.857510 0.341324 0.341807 Co\n0.341324 0.857510 0.341807 Co\n0.657482 0.657482 0.141197 Co\n0.142490 0.658676 0.658193 Co\n0.658676 0.142490 0.658193 Co\n0.903563 0.903563 0.902450 Co\n0.096437 0.096437 0.097550 Co\n0.000000 0.000000 0.500000 Co\n",
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{
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{
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}