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{
"id": "mp-978287",
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"structure_string": "Mg3 Mo1\n1.0\n4.200631 0.000000 0.000000\n0.000000 4.200631 0.000000\n0.000000 0.000000 4.200631\nMg Mo\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mo\n",
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{
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"structure_string": "Mg3 Mn1\n1.0\n4.297571 0.000000 0.000000\n0.000000 4.297571 0.000000\n0.000000 0.000000 4.297571\nMg Mn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n",
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"spacegroup": 221
},
{
"id": "mp-978285",
"created_at": "2022-09-04T14:43:14.257719Z",
"structure_string": "Mg3 Mn1\n1.0\n0.000000 3.402089 3.402089\n3.402089 0.000000 3.402089\n3.402089 3.402089 0.000000\nMg Mn\n3 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Mn\n",
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"density": 2.6958341181876,
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"formula_full": "Mg3 Mn1",
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"updated_at": "2021-11-28T01:36:08.810000Z",
"spacegroup": 225
},
{
"id": "mp-978284",
"created_at": "2022-09-04T14:44:54.587199Z",
"structure_string": "Na4 P6 H2 O18\n1.0\n6.788579 0.000000 0.000000\n-0.000420 7.269104 0.000000\n-1.703944 -0.317815 7.663073\nNa P H O\n4 6 2 18\ndirect\n0.584931 0.642941 0.845393 Na\n0.415069 0.357059 0.154607 Na\n0.087910 0.653501 0.853234 Na\n0.912090 0.346499 0.146766 Na\n0.095436 0.161527 0.777631 P\n0.904564 0.838473 0.222369 P\n0.536657 0.169769 0.776014 P\n0.463343 0.830231 0.223986 P\n0.766873 0.362230 0.552209 P\n0.233127 0.637770 0.447791 P\n0.796386 0.979667 0.821616 H\n0.203614 0.020333 0.178384 H\n0.124836 0.310723 0.918872 O\n0.875164 0.689277 0.081128 O\n0.585158 0.315214 0.918968 O\n0.414842 0.684786 0.081032 O\n0.639758 0.980349 0.820848 O\n0.360242 0.019651 0.179152 O\n0.009052 0.978403 0.811379 O\n0.990948 0.021597 0.188621 O\n0.305259 0.115658 0.715849 O\n0.694741 0.884342 0.284151 O\n0.965217 0.231419 0.595517 O\n0.034783 0.768581 0.404483 O\n0.589765 0.227343 0.597978 O\n0.410235 0.772657 0.402022 O\n0.793931 0.527994 0.673886 O\n0.206069 0.472006 0.326114 O\n0.284279 0.622608 0.640627 O\n0.715721 0.377392 0.359373 O\n",
"nsites": 30,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.4933710406584404,
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"volume": 378.1487955892579,
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"formula_full": "Na4 P6 H2 O18",
"formula_reduced": "Na2P3HO9",
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"energy": -208.50189818,
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"spacegroup": 2
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{
"id": "mp-978283",
"created_at": "2022-09-04T14:40:27.621761Z",
"structure_string": "Mg3 In1\n1.0\n-2.274178 2.274178 4.464399\n2.274178 -2.274178 4.464399\n2.274178 2.274178 -4.464399\nMg In\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "In-Mg",
"density": 3.375342256067938,
"density_atomic": 0.04330999064893565,
"volume": 92.3574431687923,
"volume_molar": 13.904738074904191,
"formula_full": "Mg3 In1",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:57.245000Z",
"spacegroup": 139
},
{
"id": "mp-978282",
"created_at": "2022-09-04T14:44:49.776425Z",
"structure_string": "Mg3 Hg1\n1.0\n4.410621 0.000000 0.000000\n0.000000 4.410621 0.000000\n0.000000 0.000000 4.410621\nMg Hg\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Mg",
"density": 5.293161498815855,
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"volume": 85.8023579125699,
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"formula_full": "Mg3 Hg1",
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"energy": -5.63217233,
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"updated_at": "2021-11-28T01:36:41.675000Z",
"spacegroup": 221
},
{
"id": "mp-978281",
"created_at": "2022-09-04T14:39:58.311154Z",
"structure_string": "Mg3 Ga1\n1.0\n4.350551 0.000000 0.000000\n0.000000 4.350551 0.000000\n0.000000 0.000000 4.350551\nMg Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 2.87641500687575,
"density_atomic": 0.04857660949135101,
"volume": 82.34415785466035,
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"formula_full": "Mg3 Ga1",
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"energy": -8.16804644,
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"updated_at": "2021-11-28T01:34:42.521000Z",
"spacegroup": 221
},
{
"id": "mp-978280",
"created_at": "2022-09-04T14:41:04.435000Z",
"structure_string": "Mg3 Ga1\n1.0\n-2.183014 2.183014 4.365708\n2.183014 -2.183014 4.365708\n2.183014 2.183014 -4.365708\nMg Ga\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga-Mg",
"density": 2.846142368998619,
"density_atomic": 0.04806536820491796,
"volume": 83.22000120641388,
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"updated_at": "2021-11-28T01:35:19.736000Z",
"spacegroup": 139
},
{
"id": "mp-978279",
"created_at": "2022-09-04T14:40:26.426562Z",
"structure_string": "Mg3 Cu1\n1.0\n-1.623299 2.410839 4.878979\n1.623299 -2.410839 4.878979\n1.623299 2.410839 -4.878979\nMg Cu\n3 1\ndirect\n0.783243 0.717354 0.065888 Mg\n0.091172 0.500000 0.591172 Mg\n0.348534 0.282646 0.065888 Mg\n0.610378 0.000000 0.610378 Cu\n",
"nsites": 4,
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"density": 2.9668936378844295,
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"volume": 76.37578195384211,
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"updated_at": "2021-11-28T01:35:03.548000Z",
"spacegroup": 44
},
{
"id": "mp-978278",
"created_at": "2022-09-04T14:40:12.664550Z",
"structure_string": "Na4 B24 H24\n1.0\n10.590845 0.000000 0.000000\n0.000000 6.856777 0.000000\n0.000000 6.202506 6.995973\nNa B H\n4 24 24\ndirect\n0.190441 0.887552 0.488249 Na\n0.690441 0.112448 0.011751 Na\n0.809559 0.112448 0.511751 Na\n0.309559 0.887552 0.988249 Na\n0.348635 0.590292 0.425534 B\n0.848635 0.409708 0.074466 B\n0.651365 0.409708 0.574466 B\n0.151365 0.590292 0.925534 B\n0.521710 0.207289 0.720554 B\n0.021710 0.792711 0.779446 B\n0.478290 0.792711 0.279446 B\n0.978290 0.207289 0.220554 B\n0.397318 0.261268 0.569450 B\n0.897318 0.738732 0.930550 B\n0.602682 0.738732 0.430550 B\n0.102682 0.261268 0.069450 B\n0.442445 0.741637 0.487223 B\n0.942445 0.258363 0.012777 B\n0.557555 0.258363 0.512777 B\n0.057555 0.741637 0.987223 B\n0.392593 0.412377 0.667677 B\n0.892593 0.587623 0.832323 B\n0.607407 0.587623 0.332323 B\n0.107407 0.412377 0.167677 B\n0.548740 0.504129 0.671138 B\n0.048740 0.495871 0.828862 B\n0.451260 0.495871 0.328862 B\n0.951260 0.504129 0.171138 B\n0.316321 0.353708 0.786024 H\n0.816321 0.646292 0.713976 H\n0.683679 0.646292 0.213976 H\n0.183679 0.353708 0.286024 H\n0.580989 0.512606 0.790555 H\n0.080989 0.487394 0.709445 H\n0.419011 0.487394 0.209445 H\n0.919011 0.512606 0.290555 H\n0.405229 0.916489 0.476160 H\n0.905229 0.083511 0.023840 H\n0.594771 0.083511 0.523840 H\n0.094771 0.916489 0.976160 H\n0.324170 0.091689 0.620436 H\n0.824170 0.908311 0.879564 H\n0.675830 0.908311 0.379564 H\n0.175830 0.091689 0.120436 H\n0.240457 0.651772 0.373040 H\n0.740457 0.348228 0.126960 H\n0.759543 0.348228 0.626960 H\n0.259543 0.651772 0.873040 H\n0.537928 0.994479 0.875938 H\n0.037928 0.005521 0.624062 H\n0.462072 0.005521 0.124062 H\n0.962072 0.994479 0.375938 H\n",
"nsites": 52,
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"density": 1.227698391528994,
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"formula_full": "Na4 B24 H24",
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"energy": -268.30938982,
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"updated_at": "2021-11-28T01:34:55.175000Z",
"spacegroup": 14
},
{
"id": "mp-978277",
"created_at": "2022-09-04T14:40:05.627010Z",
"structure_string": "Mg3 Cr1\n1.0\n-2.174187 2.174187 4.368142\n2.174187 -2.174187 4.368142\n2.174187 2.174187 -4.368142\nMg Cr\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
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"volume": 82.59438593346538,
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"updated_at": "2021-11-28T01:34:49.181000Z",
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{
"id": "mp-978276",
"created_at": "2022-09-04T14:42:00.630378Z",
"structure_string": "Mg3 Co1\n1.0\n0.000000 3.254178 3.254178\n3.254178 0.000000 3.254178\n3.254178 3.254178 0.000000\nMg Co\n3 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Co\n",
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"volume": 68.92137128169769,
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"formula_full": "Mg3 Co1",
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"updated_at": "2021-11-28T01:35:33.338000Z",
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]
}