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{
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"results": [
{
"id": "mp-542496",
"created_at": "2022-09-04T14:42:49.760807Z",
"structure_string": "Ca6 Ag16 N1\n1.0\n-4.956753 4.956753 4.956753\n4.956753 -4.956753 4.956753\n4.956753 4.956753 -4.956753\nCa Ag N\n6 16 1\ndirect\n0.000000 0.254911 0.254911 Ca\n0.254911 0.000000 0.254911 Ca\n0.745089 0.000000 0.745089 Ca\n0.745089 0.745089 0.000000 Ca\n0.254911 0.254911 0.000000 Ca\n0.000000 0.745089 0.745089 Ca\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.693977 0.346989 0.346989 Ag\n0.346989 0.000000 0.653011 Ag\n0.346989 0.693977 0.346989 Ag\n0.346989 0.346989 0.693977 Ag\n0.346989 0.653011 0.000000 Ag\n0.000000 0.346989 0.653011 Ag\n0.000000 0.653011 0.346989 Ag\n0.653011 0.653011 0.306023 Ag\n0.653011 0.000000 0.346989 Ag\n0.653011 0.346989 0.000000 Ag\n0.653011 0.306023 0.653011 Ag\n0.306023 0.653011 0.653011 Ag\n0.000000 0.000000 0.000000 N\n",
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"elements": [
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{
"id": "mp-1246949",
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"structure_string": "Ca1 Ag1 N1\n1.0\n4.143640 0.000000 0.000000\n-2.071820 3.588630 0.000000\n0.000000 0.000000 4.200140\nCa Ag N\n1 1 1\ndirect\n0.000017 0.000034 0.500000 Ca\n0.666696 0.333392 0.000000 Ag\n0.666687 0.333374 0.500000 N\n",
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"elements": [
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"density": 4.305894250729898,
"density_atomic": 0.048033782571101726,
"volume": 62.456043214153866,
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"formula_full": "Ca1 Ag1 N1",
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"updated_at": "2021-11-28T01:36:58.308000Z",
"spacegroup": 187
},
{
"id": "mp-532537",
"created_at": "2022-09-04T14:44:07.388217Z",
"structure_string": "Ca8 Mn8 V12 Ag4 O48\n1.0\n-6.370663 6.370663 6.422836\n6.370663 -6.370663 6.422836\n6.370663 6.370663 -6.422836\nCa Mn V Ag O\n8 8 12 4 48\ndirect\n0.625000 0.253812 0.128812 Ca\n0.246188 0.875000 0.871188 Ca\n0.625000 0.753812 0.628812 Ca\n0.003812 0.375000 0.128812 Ca\n0.746188 0.875000 0.371188 Ca\n0.125000 0.496188 0.871188 Ca\n0.503812 0.375000 0.628812 Ca\n0.125000 0.996188 0.371188 Ca\n0.375000 0.125000 0.750000 Mn\n0.375000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.375000 0.625000 0.750000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.125000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.752964 0.375000 0.877964 V\n0.125000 0.747036 0.122036 V\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.625000 0.002964 0.877964 V\n0.497036 0.875000 0.122036 V\n0.252964 0.375000 0.377964 V\n0.125000 0.247036 0.622036 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.625000 0.502964 0.377964 V\n0.997036 0.875000 0.622036 V\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.750000 0.750000 0.000000 Ag\n0.250000 0.250000 0.000000 Ag\n0.575151 0.227388 0.462794 O\n0.766187 0.509429 0.340496 O\n0.788301 0.415738 0.058124 O\n0.574309 0.233813 0.743242 O\n0.266187 0.925691 0.256758 O\n0.272612 0.924849 0.537206 O\n0.480177 0.038301 0.872563 O\n0.668933 0.009429 0.743242 O\n0.769823 0.142387 0.058124 O\n0.772612 0.235406 0.347763 O\n0.990571 0.733813 0.659504 O\n0.165738 0.607613 0.127437 O\n0.461699 0.019823 0.127437 O\n0.075151 0.612357 0.347763 O\n0.387643 0.735406 0.462794 O\n0.892387 0.334262 0.872563 O\n0.264594 0.727388 0.652237 O\n0.084262 0.711699 0.941876 O\n0.764594 0.112357 0.537206 O\n0.581067 0.824309 0.840496 O\n0.675691 0.918933 0.159504 O\n0.357613 0.730177 0.941876 O\n0.490571 0.831067 0.256758 O\n0.862357 0.825151 0.847763 O\n0.259429 0.418933 0.243242 O\n0.887643 0.424849 0.652237 O\n0.392387 0.519823 0.558124 O\n0.074309 0.331067 0.340496 O\n0.168933 0.425691 0.659504 O\n0.985406 0.137643 0.962794 O\n0.665738 0.538301 0.558124 O\n0.485406 0.522612 0.847763 O\n0.857613 0.915738 0.627437 O\n0.362357 0.514594 0.037206 O\n0.674849 0.637643 0.152237 O\n0.288301 0.230177 0.372563 O\n0.584262 0.642387 0.372563 O\n0.759429 0.516187 0.840496 O\n0.977388 0.014594 0.152237 O\n0.980177 0.107613 0.441876 O\n0.081067 0.240571 0.756758 O\n0.269823 0.211699 0.627437 O\n0.477388 0.325151 0.962794 O\n0.483813 0.324309 0.243242 O\n0.175691 0.016187 0.756758 O\n0.961699 0.834262 0.441876 O\n0.983813 0.740571 0.159504 O\n0.174849 0.022612 0.037206 O\n",
"nsites": 80,
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"elements": [
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"Mn",
"V",
"Ag",
"O"
],
"chemical_system": "Ag-Ca-Mn-O-V",
"density": 4.094238957102675,
"density_atomic": 0.07672447027089621,
"volume": 1042.6921126667758,
"volume_molar": 7.849048339776378,
"formula_full": "Ca8 Mn8 V12 Ag4 O48",
"formula_reduced": "Ca2Mn2V3AgO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -645.53932846,
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"energy_uncorrected": -578.81932846,
"band_gap": 1.8921,
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"updated_at": "2021-11-28T01:36:29.048000Z",
"spacegroup": 142
},
{
"id": "mp-1233090",
"created_at": "2022-09-04T14:45:16.409448Z",
"structure_string": "Ca1 Mn4 Ag4 O16\n1.0\n5.596707 -0.276372 0.034731\n-0.607614 8.008648 0.196465\n0.060313 0.232785 8.608695\nCa Mn Ag O\n1 4 4 16\ndirect\n0.700876 0.455708 0.185951 Ca\n0.774218 0.103356 0.297427 Mn\n0.266230 0.642779 0.206853 Mn\n0.733323 0.367494 0.791213 Mn\n0.227790 0.879997 0.698486 Mn\n0.279721 0.102646 0.047559 Ag\n0.704202 0.699190 0.517143 Ag\n0.244064 0.320720 0.509790 Ag\n0.715506 0.878631 0.953157 Ag\n0.909684 0.037728 0.138358 O\n0.515522 0.186136 0.241051 O\n0.260760 0.037471 0.572423 O\n0.280940 0.494438 0.083645 O\n0.763706 0.516173 0.916766 O\n0.491758 0.821776 0.743397 O\n0.742301 0.971765 0.450059 O\n0.061816 0.720883 0.628983 O\n0.581680 0.198144 0.876578 O\n0.093601 0.935818 0.857566 O\n0.422118 0.821431 0.131940 O\n0.993542 0.322963 0.734499 O\n0.987262 0.672689 0.255487 O\n0.585058 0.430697 0.638311 O\n0.938293 0.290234 0.340798 O\n0.423948 0.572613 0.362247 O\n",
"nsites": 25,
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"elements": [
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],
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"density": 4.094983434180548,
"density_atomic": 0.06508165046774006,
"volume": 384.1328518918263,
"volume_molar": 9.25320841853124,
"formula_full": "Ca1 Mn4 Ag4 O16",
"formula_reduced": "CaMn4(AgO4)4",
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"energy": -156.9482966,
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"spacegroup": 1
},
{
"id": "mp-1233177",
"created_at": "2022-09-04T14:42:57.031721Z",
"structure_string": "Ca1 Mn4 Ag4 O16\n1.0\n5.542784 -0.267243 0.489733\n-0.561302 8.276991 0.138023\n0.778567 0.218105 9.158749\nCa Mn Ag O\n1 4 4 16\ndirect\n0.085660 0.152993 0.902266 Ca\n0.814610 0.139474 0.323962 Mn\n0.236773 0.627595 0.213909 Mn\n0.697011 0.376454 0.765927 Mn\n0.206897 0.847352 0.685766 Mn\n0.470097 0.246758 0.109557 Ag\n0.699435 0.691539 0.490058 Ag\n0.276297 0.312649 0.517419 Ag\n0.652123 0.775445 0.923906 Ag\n0.949788 0.118235 0.148605 O\n0.532322 0.202232 0.329360 O\n0.260118 0.017152 0.589417 O\n0.247338 0.473072 0.109483 O\n0.728234 0.524495 0.880675 O\n0.468178 0.784646 0.708832 O\n0.781660 0.968125 0.421560 O\n0.050170 0.710177 0.607979 O\n0.491965 0.218488 0.871614 O\n0.043106 0.881212 0.850835 O\n0.371975 0.792695 0.115365 O\n0.968480 0.294377 0.720336 O\n0.953149 0.651503 0.275710 O\n0.570594 0.432172 0.616842 O\n0.980787 0.286040 0.390797 O\n0.379902 0.595490 0.351697 O\n",
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"volume": 415.39586597901706,
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"formula_full": "Ca1 Mn4 Ag4 O16",
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{
"id": "mp-1227417",
"created_at": "2022-09-04T14:48:23.818654Z",
"structure_string": "Ca4 Mg2 Ag6\n1.0\n3.006607 -5.207597 0.000000\n3.006607 5.207597 0.000000\n0.000000 0.000000 9.063194\nCa Mg Ag\n4 2 6\ndirect\n0.333333 0.666667 0.440742 Ca\n0.666667 0.333333 0.559258 Ca\n0.666667 0.333333 0.940742 Ca\n0.333333 0.666667 0.059258 Ca\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.831051 0.168949 0.250000 Ag\n0.831051 0.662103 0.250000 Ag\n0.337897 0.168949 0.250000 Ag\n0.168949 0.831051 0.750000 Ag\n0.168949 0.337897 0.750000 Ag\n0.662103 0.831051 0.750000 Ag\n",
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"formula_full": "Ca4 Mg2 Ag6",
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"spacegroup": 194
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{
"id": "mp-1093662",
"created_at": "2022-09-04T14:42:46.384672Z",
"structure_string": "Ca1 Mg1 Ag2\n1.0\n-5.738357 6.274529 8.865973\n5.738357 -6.274529 8.865973\n5.738357 6.274529 -8.865973\nCa Mg Ag\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.248258 0.248258 Ag\n0.000000 0.751742 0.751742 Ag\n",
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"volume": 1276.8947168749228,
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"formula_full": "Ca1 Mg1 Ag2",
"formula_reduced": "CaMgAg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:49.552000Z",
"spacegroup": 71
},
{
"id": "mp-1097380",
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"structure_string": "Li1 Ca2 Ag1\n1.0\n-6.266142 6.387362 8.858483\n6.266142 -6.387362 8.858483\n6.266142 6.387362 -8.858483\nLi Ca Ag\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.265457 0.000000 0.265457 Ca\n0.734543 0.000000 0.734543 Ca\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"volume": 1418.2118506762372,
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"formula_full": "Li1 Ca2 Ag1",
"formula_reduced": "LiCa2Ag",
"formula_anonymous": "ABC2",
"energy": -4.27229858,
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"updated_at": "2021-11-28T01:37:52.415000Z",
"spacegroup": 71
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{
"id": "mp-862795",
"created_at": "2022-09-04T14:39:40.716721Z",
"structure_string": "Ca1 La1 Ag2\n1.0\n0.000000 3.778111 3.778111\n3.778111 0.000000 3.778111\n3.778111 3.778111 0.000000\nCa La Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 La\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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"density": 6.076926046223074,
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"volume": 107.85844019043917,
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"formula_full": "Ca1 La1 Ag2",
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"energy": -13.90414314,
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"updated_at": "2021-11-28T01:34:31.415000Z",
"spacegroup": 225
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{
"id": "mp-1183617",
"created_at": "2022-09-04T14:40:40.115780Z",
"structure_string": "Ca1 In1 Ag2\n1.0\n0.000000 3.546107 3.546107\n3.546107 0.000000 3.546107\n3.546107 3.546107 0.000000\nCa In Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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{
"id": "mp-1093681",
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"structure_string": "Ca1 In1 Ag2\n1.0\n-5.789687 6.618928 9.372994\n5.789687 -6.618928 9.372994\n5.789687 6.618928 -9.372994\nCa In Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 In\n0.000000 0.254820 0.254820 Ag\n0.000000 0.745180 0.745180 Ag\n",
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"elements": [
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"volume_molar": 216.30770224668626,
"formula_full": "Ca1 In1 Ag2",
"formula_reduced": "CaInAg2",
"formula_anonymous": "ABC2",
"energy": -6.21533922,
"energy_per_atom": -1.553834805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.21533922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.594000Z",
"spacegroup": 71
},
{
"id": "mp-984704",
"created_at": "2022-09-04T14:45:55.268851Z",
"structure_string": "Ca1 Ag1 Hg2\n1.0\n0.000000 3.613373 3.613373\n3.613373 0.000000 3.613373\n3.613373 3.613373 0.000000\nCa Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Ag",
"Hg"
],
"chemical_system": "Ag-Ca-Hg",
"density": 9.663910115312847,
"density_atomic": 0.04239275199508862,
"volume": 94.35575214516427,
"volume_molar": 14.205590523346281,
"formula_full": "Ca1 Ag1 Hg2",
"formula_reduced": "CaAgHg2",
"formula_anonymous": "ABC2",
"energy": -6.78003048,
"energy_per_atom": -1.69500762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.78003048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.700000Z",
"spacegroup": 225
}
]
}