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{
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"results": [
{
"id": "mp-13274",
"created_at": "2022-09-04T14:44:29.577182Z",
"structure_string": "Na4 C1 O4\n1.0\n2.656141 4.587660 0.000000\n-2.656141 4.587660 0.000000\n0.000000 2.458828 4.875693\nNa C O\n4 1 4\ndirect\n0.746869 0.935021 0.533030 Na\n0.064979 0.253131 0.466970 Na\n0.488463 0.776623 0.113096 Na\n0.223377 0.511537 0.886904 Na\n0.775158 0.224842 0.000000 C\n0.843331 0.990432 0.888554 O\n0.009568 0.156669 0.111446 O\n0.729792 0.499076 0.787132 O\n0.500924 0.270208 0.212868 O\n",
"nsites": 9,
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"formula_full": "Na4 C1 O4",
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{
"id": "mp-1071319",
"created_at": "2022-09-04T14:44:48.163261Z",
"structure_string": "Zn3 Te3\n1.0\n2.175884 -3.768741 0.000000\n2.175884 3.768741 0.000000\n0.000000 0.000000 9.780184\nZn Te\n3 3\ndirect\n0.523145 0.000000 0.833333 Zn\n0.476855 0.476855 0.500000 Zn\n0.000000 0.523145 0.166667 Zn\n0.508394 0.000000 0.333333 Te\n0.491606 0.491606 0.000000 Te\n0.000000 0.508394 0.666667 Te\n",
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"elements": [
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"Te"
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"formula_full": "Zn3 Te3",
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"spacegroup": 152
},
{
"id": "mp-1026771",
"created_at": "2022-09-04T14:40:34.735122Z",
"structure_string": "Li1 Hf1 Mg14\n1.0\n6.384784 -0.008886 0.000000\n-3.200088 5.542714 0.000000\n0.000000 0.000000 10.184889\nLi Hf Mg\n1 1 14\ndirect\n0.171695 0.335847 0.125000 Li\n0.167720 0.833860 0.125000 Hf\n0.166469 0.333234 0.625000 Mg\n0.166572 0.833286 0.625000 Mg\n0.662363 0.336274 0.125000 Mg\n0.666952 0.333391 0.625000 Mg\n0.662363 0.826088 0.125000 Mg\n0.666952 0.833560 0.625000 Mg\n0.330674 0.163445 0.372344 Mg\n0.330674 0.163445 0.877656 Mg\n0.330674 0.667230 0.372344 Mg\n0.330674 0.667230 0.877656 Mg\n0.835014 0.167507 0.371878 Mg\n0.835014 0.167507 0.878122 Mg\n0.838095 0.669048 0.373714 Mg\n0.838095 0.669048 0.876286 Mg\n",
"nsites": 16,
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"elements": [
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"Hf",
"Mg"
],
"chemical_system": "Hf-Li-Mg",
"density": 2.423885093822973,
"density_atomic": 0.04442670560219486,
"volume": 360.1437419930938,
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"formula_full": "Li1 Hf1 Mg14",
"formula_reduced": "LiHfMg14",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:35:04.795000Z",
"spacegroup": 38
},
{
"id": "mp-1172939",
"created_at": "2022-09-04T14:41:28.225621Z",
"structure_string": "Na2 Mg4 H6 S4 O16\n1.0\n5.982155 -0.019329 -2.242993\n-3.763162 6.879731 -1.075010\n-0.023353 0.024836 9.006933\nNa Mg H S O\n2 4 6 4 16\ndirect\n0.459429 0.830563 0.093953 Na\n0.540571 0.169437 0.906047 Na\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.820340 0.826858 0.812722 Mg\n0.179660 0.173143 0.187278 Mg\n0.613050 0.718394 0.504239 H\n0.386950 0.281606 0.495761 H\n0.709008 0.440274 0.726476 H\n0.290992 0.559726 0.273525 H\n0.459260 0.440422 0.727608 H\n0.540740 0.559578 0.272392 H\n0.933761 0.704232 0.162485 S\n0.066239 0.295768 0.837515 S\n0.770563 0.253626 0.292435 S\n0.229437 0.746374 0.707565 S\n0.819481 0.752632 0.277787 O\n0.180519 0.247368 0.722213 O\n0.789298 0.247679 0.721498 O\n0.210702 0.752321 0.278502 O\n0.971209 0.864129 0.076595 O\n0.028791 0.135871 0.923405 O\n0.728245 0.084517 0.372448 O\n0.271755 0.915483 0.627552 O\n0.502125 0.802682 0.832516 O\n0.497876 0.197318 0.167484 O\n0.128686 0.796365 0.828968 O\n0.871314 0.203635 0.171032 O\n0.714807 0.854995 0.573533 O\n0.285193 0.145005 0.426467 O\n0.615214 0.516016 0.714693 O\n0.384786 0.483984 0.285307 O\n",
"nsites": 32,
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"elements": [
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"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.3940530448022037,
"density_atomic": 0.08647731502948566,
"volume": 370.03924080077127,
"volume_molar": 6.963838733830562,
"formula_full": "Na2 Mg4 H6 S4 O16",
"formula_reduced": "NaMg2H3(SO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -190.17187055,
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"updated_at": "2021-11-28T01:35:17.138000Z",
"spacegroup": 2
},
{
"id": "mp-1019103",
"created_at": "2022-09-04T14:44:18.951851Z",
"structure_string": "Sm2 Sb2 Pd2\n1.0\n2.298542 -3.981192 0.000000\n2.298542 3.981192 0.000000\n0.000000 0.000000 7.848779\nSm Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 6,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Pd-Sb-Sm",
"density": 8.751715839221216,
"density_atomic": 0.04176895284001037,
"volume": 143.64736465819692,
"volume_molar": 14.417744162911852,
"formula_full": "Sm2 Sb2 Pd2",
"formula_reduced": "SmSbPd",
"formula_anonymous": "ABC",
"energy": -34.37582003,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:33.209000Z",
"spacegroup": 194
},
{
"id": "mp-1173391",
"created_at": "2022-09-04T14:46:15.987027Z",
"structure_string": "P4 H48 Au2 C16 I2\n1.0\n5.944041 -10.140809 0.000000\n5.944041 10.140809 0.000000\n0.000000 0.000000 7.856265\nP H Au C I\n4 48 2 16 2\ndirect\n0.511304 0.806547 0.250000 P\n0.806547 0.511304 0.750000 P\n0.488696 0.193453 0.750000 P\n0.193453 0.488696 0.250000 P\n0.690587 0.721671 0.250000 H\n0.721671 0.690587 0.750000 H\n0.309413 0.278329 0.750000 H\n0.278329 0.309413 0.250000 H\n0.642555 0.573284 0.136688 H\n0.573284 0.642555 0.863312 H\n0.642555 0.573284 0.363312 H\n0.573284 0.642555 0.636688 H\n0.357445 0.426716 0.863312 H\n0.426716 0.357445 0.136688 H\n0.357445 0.426716 0.636688 H\n0.426716 0.357445 0.363312 H\n0.665872 0.989601 0.416351 H\n0.989601 0.665872 0.583649 H\n0.665872 0.989601 0.083649 H\n0.989601 0.665872 0.916351 H\n0.334128 0.010399 0.583649 H\n0.010399 0.334128 0.416351 H\n0.334128 0.010399 0.916351 H\n0.010399 0.334128 0.083649 H\n0.689036 0.850894 0.446273 H\n0.850894 0.689036 0.553727 H\n0.689036 0.850894 0.053727 H\n0.850894 0.689036 0.946274 H\n0.310964 0.149106 0.553727 H\n0.149106 0.310964 0.446274 H\n0.310964 0.149106 0.946273 H\n0.149106 0.310964 0.053727 H\n0.556255 0.856542 0.549792 H\n0.856542 0.556255 0.450208 H\n0.556255 0.856542 0.950208 H\n0.856542 0.556255 0.049792 H\n0.443745 0.143458 0.450208 H\n0.143458 0.443745 0.549792 H\n0.443745 0.143458 0.049792 H\n0.143458 0.443745 0.950208 H\n0.342898 0.845640 0.364949 H\n0.845640 0.342898 0.635051 H\n0.342898 0.845640 0.135051 H\n0.845640 0.342898 0.864949 H\n0.657102 0.154360 0.635051 H\n0.154360 0.657102 0.364949 H\n0.657102 0.154360 0.864949 H\n0.154360 0.657102 0.135051 H\n0.464672 0.983720 0.250000 H\n0.983720 0.464672 0.750000 H\n0.535328 0.016280 0.750000 H\n0.016281 0.535328 0.250000 H\n0.426638 0.573362 0.250000 Au\n0.573362 0.426638 0.750000 Au\n0.624227 0.616298 0.250000 C\n0.616298 0.624227 0.750000 C\n0.375773 0.383702 0.750000 C\n0.383702 0.375773 0.250000 C\n0.616398 0.883032 0.433897 C\n0.883032 0.616398 0.566103 C\n0.616398 0.883032 0.066103 C\n0.883032 0.616398 0.933897 C\n0.383602 0.116968 0.566103 C\n0.116968 0.383602 0.433897 C\n0.383602 0.116968 0.933897 C\n0.116968 0.383602 0.066103 C\n0.403765 0.876850 0.250000 C\n0.876850 0.403765 0.750000 C\n0.596235 0.123150 0.750000 C\n0.123150 0.596235 0.250000 C\n0.726099 0.273901 0.250000 I\n0.273901 0.726099 0.750000 I\n",
"nsites": 72,
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],
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"density": 1.7746404768465707,
"density_atomic": 0.07602071976783788,
"volume": 947.110211793352,
"volume_molar": 7.921709737018025,
"formula_full": "P4 H48 Au2 C16 I2",
"formula_reduced": "P2H24AuC8I",
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"energy": -355.10543897,
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"spacegroup": 63
},
{
"id": "mp-1026401",
"created_at": "2022-09-04T14:45:26.627440Z",
"structure_string": "K1 Li1 Mg14\n1.0\n6.547003 0.081865 0.000000\n-3.202605 5.547073 0.000000\n0.000000 0.000000 10.689095\nK Li Mg\n1 1 14\ndirect\n0.165603 0.332801 0.125000 K\n0.167210 0.833605 0.125000 Li\n0.165982 0.332990 0.625000 Mg\n0.164477 0.832238 0.625000 Mg\n0.665002 0.330180 0.125000 Mg\n0.666982 0.334758 0.625000 Mg\n0.665002 0.834821 0.125000 Mg\n0.666982 0.832222 0.625000 Mg\n0.339677 0.163498 0.389209 Mg\n0.339677 0.163498 0.860791 Mg\n0.339677 0.676181 0.389209 Mg\n0.339677 0.676181 0.860791 Mg\n0.823952 0.161976 0.388213 Mg\n0.823952 0.161976 0.861787 Mg\n0.833074 0.666538 0.371666 Mg\n0.833074 0.666538 0.878334 Mg\n",
"nsites": 16,
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"elements": [
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"Li",
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],
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"density": 1.640638364723127,
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"volume": 390.99517494774375,
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"formula_full": "K1 Li1 Mg14",
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"formula_anonymous": "ABC14",
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"spacegroup": 38
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{
"id": "mp-20052",
"created_at": "2022-09-04T14:40:39.563565Z",
"structure_string": "Li4 Mn4 As4 O16\n1.0\n4.999295 0.000000 0.000000\n0.000000 6.246389 0.000000\n0.000000 0.000000 10.915898\nLi Mn As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.989812 0.250000 0.276641 Mn\n0.510188 0.250000 0.776641 Mn\n0.010188 0.750001 0.723359 Mn\n0.489812 0.750001 0.223359 Mn\n0.070966 0.250000 0.590869 As\n0.429034 0.250000 0.090869 As\n0.929034 0.750001 0.409131 As\n0.570966 0.750001 0.909131 As\n0.771045 0.250000 0.093512 O\n0.228955 0.750001 0.906488 O\n0.728955 0.250000 0.593512 O\n0.271045 0.750001 0.406488 O\n0.714993 0.750001 0.052717 O\n0.285007 0.250000 0.947283 O\n0.214993 0.250000 0.447283 O\n0.785007 0.750001 0.552716 O\n0.221778 0.464614 0.665513 O\n0.721778 0.535387 0.834487 O\n0.778222 0.964614 0.334487 O\n0.278222 0.035387 0.165513 O\n0.778222 0.535387 0.334487 O\n0.278222 0.464614 0.165513 O\n0.221778 0.035387 0.665513 O\n0.721778 0.964614 0.834487 O\n",
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"volume": 340.8766555752494,
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"formula_full": "Li4 Mn4 As4 O16",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:40:40.527317Z",
"structure_string": "Ti2 P4 O14\n1.0\n8.132225 0.000000 0.000000\n0.000000 4.916800 0.000000\n0.000000 1.914162 6.769430\nTi P O\n2 4 14\ndirect\n0.549006 0.790095 0.727772 Ti\n0.049006 0.209905 0.272228 Ti\n0.867906 0.610419 0.509983 P\n0.284710 0.754369 0.106675 P\n0.784710 0.245631 0.893325 P\n0.367906 0.389581 0.490017 P\n0.725565 0.987452 0.832813 O\n0.388983 0.838891 0.919338 O\n0.993051 0.850342 0.460538 O\n0.693322 0.720455 0.522748 O\n0.378490 0.578704 0.629691 O\n0.641937 0.444081 0.905857 O\n0.913078 0.418954 0.728878 O\n0.413078 0.581046 0.271122 O\n0.141937 0.555919 0.094143 O\n0.878490 0.421296 0.370309 O\n0.193322 0.279545 0.477252 O\n0.493051 0.149658 0.539462 O\n0.888983 0.161109 0.080662 O\n0.225565 0.012548 0.167187 O\n",
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{
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],
"chemical_system": "Ge-Nb-Sc",
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"formula_full": "Sc4 Nb6 Ge6",
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"updated_at": "2021-11-28T01:35:07.450000Z",
"spacegroup": 38
},
{
"id": "mp-1176675",
"created_at": "2022-09-04T14:40:22.993108Z",
"structure_string": "Li4 Lu4 O8\n1.0\n6.125548 0.000000 0.000000\n0.000000 5.992638 0.000000\n0.000000 2.852722 5.326357\nLi Lu O\n4 4 8\ndirect\n0.147463 0.721547 0.545579 Li\n0.647463 0.278453 0.954421 Li\n0.352537 0.721547 0.045579 Li\n0.852537 0.278453 0.454421 Li\n0.871461 0.761119 0.985940 Lu\n0.628539 0.761119 0.485940 Lu\n0.371461 0.238881 0.514060 Lu\n0.128539 0.238881 0.014060 Lu\n0.157135 0.000542 0.821612 O\n0.342865 0.000542 0.321612 O\n0.887529 0.541558 0.765595 O\n0.387529 0.458442 0.734405 O\n0.612471 0.541558 0.265595 O\n0.112471 0.458442 0.234405 O\n0.657135 0.999458 0.678388 O\n0.842865 0.999458 0.178388 O\n",
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"updated_at": "2021-11-28T01:34:46.756000Z",
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},
{
"id": "mp-1102319",
"created_at": "2022-09-04T14:41:14.701688Z",
"structure_string": "Lu8 Pt4\n1.0\n4.688928 0.000000 0.000000\n0.000000 7.015893 0.000000\n0.000000 0.000000 8.633898\nLu Pt\n8 4\ndirect\n0.250000 0.855019 0.920686 Lu\n0.250000 0.355019 0.579314 Lu\n0.750000 0.144981 0.079314 Lu\n0.750000 0.644981 0.420686 Lu\n0.250000 0.988516 0.331640 Lu\n0.250000 0.488516 0.168360 Lu\n0.750000 0.011484 0.668360 Lu\n0.750000 0.511484 0.831640 Lu\n0.250000 0.257953 0.905548 Pt\n0.250000 0.757953 0.594452 Pt\n0.750000 0.742047 0.094452 Pt\n0.750000 0.242047 0.405548 Pt\n",
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"chemical_system": "Lu-Pt",
"density": 12.745488922806876,
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"volume": 284.0294904280188,
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"formula_full": "Lu8 Pt4",
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"updated_at": "2021-11-28T01:35:23.882000Z",
"spacegroup": 62
}
]
}