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{
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"results": [
{
"id": "mp-676260",
"created_at": "2022-09-04T14:42:01.222206Z",
"structure_string": "Ag9 Te4 Br3\n1.0\n-7.576059 0.000000 0.000000\n3.189236 6.889994 0.000000\n-0.000876 -0.095293 -8.372694\nAg Te Br\n9 4 3\ndirect\n0.857609 0.790296 0.086597 Ag\n0.017301 0.689537 0.558414 Ag\n0.397475 0.219008 0.774251 Ag\n0.028327 0.373246 0.352511 Ag\n0.646847 0.991154 0.334441 Ag\n0.632152 0.000486 0.685003 Ag\n0.308821 0.688039 0.842880 Ag\n0.996068 0.339616 0.709511 Ag\n0.180958 0.177713 0.069464 Ag\n0.987754 0.969271 0.784425 Te\n0.022982 0.998890 0.356494 Te\n0.656374 0.340960 0.516653 Te\n0.373771 0.646712 0.520232 Te\n0.510989 0.505419 0.016841 Br\n0.494960 0.001983 0.039723 Br\n0.995145 0.484036 0.043062 Br\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.538585875270558,
"density_atomic": 0.036609396663897724,
"volume": 437.0462629278555,
"volume_molar": 16.44971321239697,
"formula_full": "Ag9 Te4 Br3",
"formula_reduced": "Ag9Te4Br3",
"formula_anonymous": "A3B4C9",
"energy": -48.21547821,
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"updated_at": "2021-11-28T01:35:31.288000Z",
"spacegroup": 1
},
{
"id": "mp-568386",
"created_at": "2022-09-04T14:43:22.118930Z",
"structure_string": "Ag40 Te16 Br12\n1.0\n7.826930 -7.990400 0.000000\n7.826930 7.990400 0.000000\n0.000000 0.000000 13.915231\nAg Te Br\n40 16 12\ndirect\n0.881893 0.934111 0.216439 Ag\n0.152170 0.647345 0.358573 Ag\n0.825022 0.365058 0.098130 Ag\n0.174978 0.634942 0.598130 Ag\n0.313500 0.401874 0.340273 Ag\n0.886100 0.357865 0.359748 Ag\n0.352655 0.847830 0.358573 Ag\n0.604556 0.147741 0.631883 Ag\n0.642135 0.113900 0.359748 Ag\n0.852259 0.395444 0.631883 Ag\n0.357625 0.400616 0.124919 Ag\n0.625839 0.374161 0.737974 Ag\n0.598126 0.686500 0.340273 Ag\n0.798104 0.988392 0.552873 Ag\n0.634942 0.174978 0.098130 Ag\n0.025780 0.163587 0.908094 Ag\n0.400616 0.357625 0.624919 Ag\n0.988392 0.798104 0.052873 Ag\n0.357865 0.886100 0.859748 Ag\n0.599384 0.642375 0.124919 Ag\n0.647345 0.152170 0.858573 Ag\n0.147741 0.604556 0.131883 Ag\n0.163587 0.025780 0.408094 Ag\n0.836413 0.974220 0.908094 Ag\n0.934111 0.881893 0.716439 Ag\n0.365058 0.825022 0.598130 Ag\n0.401874 0.313500 0.840273 Ag\n0.201896 0.011608 0.052873 Ag\n0.974220 0.836413 0.408094 Ag\n0.065889 0.118107 0.216439 Ag\n0.146042 0.853958 0.219881 Ag\n0.113900 0.642135 0.859748 Ag\n0.118107 0.065889 0.716439 Ag\n0.395444 0.852259 0.131883 Ag\n0.642375 0.599384 0.624919 Ag\n0.011608 0.201896 0.552873 Ag\n0.374161 0.625839 0.237974 Ag\n0.853958 0.146042 0.719881 Ag\n0.847830 0.352655 0.858573 Ag\n0.686500 0.598126 0.840273 Ag\n0.630626 0.369374 0.538025 Te\n0.891066 0.108934 0.392197 Te\n0.369374 0.630626 0.038025 Te\n0.291849 0.524504 0.751732 Te\n0.049404 0.308592 0.739839 Te\n0.308592 0.049404 0.239839 Te\n0.691408 0.950596 0.739839 Te\n0.524504 0.291849 0.251732 Te\n0.119050 0.880950 0.572704 Te\n0.619112 0.380888 0.938775 Te\n0.950596 0.691408 0.239839 Te\n0.108934 0.891066 0.892197 Te\n0.880950 0.119050 0.072704 Te\n0.708151 0.475496 0.251732 Te\n0.475496 0.708151 0.751732 Te\n0.380888 0.619112 0.438775 Te\n0.505581 0.005141 0.991201 Br\n0.102793 0.362899 0.238343 Br\n0.251478 0.252536 0.990612 Br\n0.005141 0.505581 0.491201 Br\n0.637101 0.897207 0.238343 Br\n0.748522 0.747464 0.490612 Br\n0.747464 0.748522 0.990612 Br\n0.362899 0.102793 0.738343 Br\n0.252536 0.251478 0.490612 Br\n0.494419 0.994859 0.491201 Br\n0.897207 0.637101 0.738343 Br\n0.994859 0.494419 0.991201 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.979004698072393,
"density_atomic": 0.039068660954011014,
"volume": 1740.52548358504,
"volume_molar": 15.414249203700265,
"formula_full": "Ag40 Te16 Br12",
"formula_reduced": "Ag10Te4Br3",
"formula_anonymous": "A3B4C10",
"energy": -208.42958106,
"energy_per_atom": -3.0651408979411765,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -195.26958106,
"band_gap": 0.774,
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"is_magnetic": false,
"total_magnetization": 0.0044694,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.097000Z",
"spacegroup": 36
},
{
"id": "mp-1215016",
"created_at": "2022-09-04T14:45:19.436951Z",
"structure_string": "Ag40 Te16 Br8\n1.0\n7.781336 0.000000 0.000000\n0.000000 14.183921 0.000000\n0.000000 0.000000 14.239499\nAg Te Br\n40 16 8\ndirect\n0.206528 0.352200 0.700252 Ag\n0.793472 0.647800 0.299748 Ag\n0.706528 0.147800 0.799748 Ag\n0.293472 0.852200 0.200252 Ag\n0.434983 0.250000 0.571663 Ag\n0.565017 0.750000 0.428337 Ag\n0.934983 0.250000 0.928337 Ag\n0.065017 0.750000 0.071663 Ag\n0.131501 0.073192 0.921302 Ag\n0.868499 0.926808 0.078698 Ag\n0.631501 0.426808 0.578698 Ag\n0.368499 0.573192 0.421302 Ag\n0.007078 0.857527 0.894010 Ag\n0.992922 0.142473 0.105990 Ag\n0.507078 0.642473 0.605990 Ag\n0.492922 0.357527 0.394010 Ag\n0.354047 0.750000 0.879651 Ag\n0.645953 0.250000 0.120349 Ag\n0.854047 0.750000 0.620349 Ag\n0.145953 0.250000 0.379651 Ag\n0.007078 0.642473 0.894010 Ag\n0.992922 0.357527 0.105990 Ag\n0.507078 0.857527 0.605990 Ag\n0.492922 0.142473 0.394010 Ag\n0.624425 0.601071 0.921007 Ag\n0.375575 0.398929 0.078993 Ag\n0.124425 0.898929 0.578993 Ag\n0.875575 0.101071 0.421007 Ag\n0.124425 0.601071 0.578993 Ag\n0.875575 0.398929 0.421007 Ag\n0.624425 0.898929 0.921007 Ag\n0.375575 0.101071 0.078993 Ag\n0.706528 0.352200 0.799748 Ag\n0.293472 0.647800 0.200252 Ag\n0.206528 0.147800 0.700252 Ag\n0.793472 0.852200 0.299748 Ag\n0.131501 0.426808 0.921302 Ag\n0.868499 0.573192 0.078698 Ag\n0.631501 0.073192 0.578698 Ag\n0.368499 0.926808 0.421302 Ag\n0.212373 0.411528 0.508695 Te\n0.787627 0.588472 0.491305 Te\n0.712373 0.088472 0.991305 Te\n0.287627 0.911528 0.008695 Te\n0.212373 0.088472 0.508695 Te\n0.787627 0.911528 0.491305 Te\n0.712373 0.411528 0.991305 Te\n0.287627 0.588472 0.008695 Te\n0.241736 0.750000 0.688223 Te\n0.758264 0.250000 0.311777 Te\n0.741736 0.750000 0.811777 Te\n0.258264 0.250000 0.188223 Te\n0.781553 0.250000 0.636024 Te\n0.218447 0.750000 0.363976 Te\n0.281553 0.250000 0.863976 Te\n0.718447 0.750000 0.136024 Te\n0.479624 0.499229 0.748791 Br\n0.520376 0.500771 0.251209 Br\n0.979624 0.000771 0.751209 Br\n0.020376 0.999229 0.248791 Br\n0.479624 0.000771 0.748791 Br\n0.520376 0.999229 0.251209 Br\n0.979624 0.499229 0.751209 Br\n0.020376 0.500771 0.248791 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 7.391394824093044,
"density_atomic": 0.040722533775188745,
"volume": 1571.611441304609,
"volume_molar": 14.788227061816926,
"formula_full": "Ag40 Te16 Br8",
"formula_reduced": "Ag5Te2Br",
"formula_anonymous": "AB2C5",
"energy": -196.9948452,
"energy_per_atom": -3.07804445625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -185.9708452,
"band_gap": 0.2078999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.889000Z",
"spacegroup": 62
},
{
"id": "mp-568392",
"created_at": "2022-09-04T14:44:55.188854Z",
"structure_string": "Ag40 Te16 Br12\n1.0\n7.818473 -8.000252 0.000000\n7.818473 8.000252 0.000000\n0.000000 0.000000 13.955313\nAg Te Br\n40 16 12\ndirect\n0.832111 0.360648 0.100182 Ag\n0.374421 0.625579 0.250000 Ag\n0.848615 0.370834 0.634551 Ag\n0.848615 0.370834 0.865449 Ag\n0.398530 0.325217 0.644880 Ag\n0.325217 0.398530 0.144880 Ag\n0.937353 0.877800 0.750000 Ag\n0.167889 0.639352 0.899818 Ag\n0.639352 0.167889 0.399818 Ag\n0.858768 0.141232 0.750000 Ag\n0.360648 0.832111 0.600182 Ag\n0.179777 0.018175 0.073829 Ag\n0.981825 0.820223 0.426171 Ag\n0.398530 0.325217 0.855120 Ag\n0.360648 0.832111 0.899818 Ag\n0.151385 0.629166 0.134551 Ag\n0.625579 0.374421 0.750000 Ag\n0.820223 0.981825 0.573829 Ag\n0.122200 0.062647 0.750000 Ag\n0.141232 0.858768 0.250000 Ag\n0.370834 0.848615 0.365449 Ag\n0.018175 0.179777 0.573829 Ag\n0.629166 0.151385 0.865449 Ag\n0.981825 0.820223 0.073829 Ag\n0.877800 0.937353 0.250000 Ag\n0.370834 0.848615 0.134551 Ag\n0.601470 0.674783 0.355120 Ag\n0.151385 0.629166 0.365449 Ag\n0.325217 0.398530 0.355120 Ag\n0.167889 0.639352 0.600182 Ag\n0.179777 0.018175 0.426171 Ag\n0.629166 0.151385 0.634551 Ag\n0.820223 0.981825 0.926171 Ag\n0.674783 0.601470 0.644880 Ag\n0.639352 0.167889 0.100182 Ag\n0.062647 0.122200 0.250000 Ag\n0.674783 0.601470 0.855120 Ag\n0.018175 0.179777 0.926171 Ag\n0.832111 0.360648 0.399818 Ag\n0.601470 0.674783 0.144880 Ag\n0.690556 0.951746 0.750000 Te\n0.291731 0.524442 0.750000 Te\n0.379630 0.620370 0.450605 Te\n0.886482 0.113518 0.409855 Te\n0.951746 0.690556 0.250000 Te\n0.048254 0.309444 0.750000 Te\n0.475558 0.708269 0.750000 Te\n0.309444 0.048254 0.250000 Te\n0.620370 0.379630 0.549395 Te\n0.524442 0.291731 0.250000 Te\n0.886482 0.113518 0.090145 Te\n0.379630 0.620370 0.049395 Te\n0.113518 0.886482 0.909855 Te\n0.113518 0.886482 0.590145 Te\n0.620370 0.379630 0.950605 Te\n0.708269 0.475558 0.250000 Te\n0.249583 0.249583 0.500000 Br\n0.890998 0.635828 0.750000 Br\n0.249583 0.249583 0.000000 Br\n0.750417 0.750417 0.500000 Br\n0.109002 0.364172 0.250000 Br\n0.000000 0.500000 0.500000 Br\n0.750417 0.750417 0.000000 Br\n0.364172 0.109002 0.750000 Br\n0.000000 0.500000 0.000000 Br\n0.635828 0.890998 0.250000 Br\n0.500000 0.000000 0.500000 Br\n0.500000 0.000000 0.000000 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 6.9579081584041775,
"density_atomic": 0.03895056194258206,
"volume": 1745.8027974086842,
"volume_molar": 15.460985566465972,
"formula_full": "Ag40 Te16 Br12",
"formula_reduced": "Ag10Te4Br3",
"formula_anonymous": "A3B4C10",
"energy": -208.57111242,
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"updated_at": "2021-11-28T01:36:42.987000Z",
"spacegroup": 63
},
{
"id": "mp-998608",
"created_at": "2022-09-04T14:45:12.054855Z",
"structure_string": "Tl2 Ag2 Br6\n1.0\n6.573507 -3.840078 0.000000\n6.573507 3.840078 0.000000\n4.330231 0.000000 6.261494\nTl Ag Br\n2 2 6\ndirect\n0.273916 0.273916 0.273916 Tl\n0.773916 0.773916 0.773916 Tl\n0.002450 0.002450 0.002450 Ag\n0.502450 0.502450 0.502450 Ag\n0.807761 0.247668 0.696705 Br\n0.696705 0.807761 0.247668 Br\n0.247668 0.696705 0.807761 Br\n0.307761 0.196705 0.747668 Br\n0.196705 0.747668 0.307761 Br\n0.747668 0.307761 0.196705 Br\n",
"nsites": 10,
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"elements": [
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"Ag",
"Br"
],
"chemical_system": "Ag-Br-Tl",
"density": 5.798882553244007,
"density_atomic": 0.03163405460543297,
"volume": 316.11502618708124,
"volume_molar": 19.036891840496892,
"formula_full": "Tl2 Ag2 Br6",
"formula_reduced": "TlAgBr3",
"formula_anonymous": "ABC3",
"energy": -28.45584166,
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"updated_at": "2021-11-28T01:36:53.220000Z",
"spacegroup": 161
},
{
"id": "mp-998154",
"created_at": "2022-09-04T14:40:31.884848Z",
"structure_string": "Tl1 Ag1 Br3\n1.0\n3.821209 3.827653 0.000000\n-3.821209 3.827653 0.000000\n0.000000 0.015282 5.406504\nTl Ag Br\n1 1 3\ndirect\n0.002343 0.002343 0.998567 Tl\n0.501433 0.501433 0.514905 Ag\n0.000114 0.505453 0.517814 Br\n0.493719 0.493719 0.015043 Br\n0.505453 0.000114 0.517814 Br\n",
"nsites": 5,
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"elements": [
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Tl",
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"density_atomic": 0.031614777424111055,
"volume": 158.15388901605056,
"volume_molar": 19.04849962792149,
"formula_full": "Tl1 Ag1 Br3",
"formula_reduced": "TlAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.19369753,
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"updated_at": "2021-11-28T01:35:04.309000Z",
"spacegroup": 8
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{
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{
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{
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]
}