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{
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"results": [
{
"id": "mp-1022477",
"created_at": "2022-09-04T14:46:07.266327Z",
"structure_string": "Mg12 Zr2 Mo2\n1.0\n5.052454 0.000000 0.000000\n0.000000 5.840102 0.000000\n0.000000 0.000000 11.311303\nMg Zr Mo\n12 2 2\ndirect\n0.500000 0.249508 0.424129 Mg\n0.500000 0.750492 0.424129 Mg\n0.000000 0.742131 0.084626 Mg\n0.000000 0.257869 0.084626 Mg\n0.000000 0.000000 0.326054 Mg\n0.000000 0.500000 0.311611 Mg\n0.500000 0.749508 0.924129 Mg\n0.500000 0.250492 0.924129 Mg\n0.000000 0.242131 0.584626 Mg\n0.000000 0.757869 0.584626 Mg\n0.000000 0.500000 0.826054 Mg\n0.000000 0.000000 0.811611 Mg\n0.500000 0.000000 0.173965 Zr\n0.500000 0.500000 0.673965 Zr\n0.500000 0.500000 0.170857 Mo\n0.500000 0.000000 0.670857 Mo\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Mo-Zr",
"density": 3.3134472787159805,
"density_atomic": 0.04793851161321172,
"volume": 333.760883714847,
"volume_molar": 12.562218886955003,
"formula_full": "Mg12 Zr2 Mo2",
"formula_reduced": "Mg6ZrMo",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:20.930000Z",
"spacegroup": 38
},
{
"id": "mp-1027843",
"created_at": "2022-09-04T14:44:29.901603Z",
"structure_string": "Mg14 Zr1 Mo1\n1.0\n6.382824 0.135449 0.000000\n-3.074110 5.324514 0.000000\n0.000000 0.000000 10.136536\nMg Zr Mo\n14 1 1\ndirect\n0.166721 0.333360 0.625000 Mg\n0.163533 0.831766 0.625000 Mg\n0.658639 0.325588 0.125000 Mg\n0.663847 0.333729 0.625000 Mg\n0.658639 0.833050 0.125000 Mg\n0.663847 0.830117 0.625000 Mg\n0.331090 0.159402 0.368101 Mg\n0.331090 0.159402 0.881899 Mg\n0.331090 0.671689 0.368101 Mg\n0.331090 0.671689 0.881899 Mg\n0.841704 0.170853 0.376917 Mg\n0.841704 0.170853 0.873083 Mg\n0.850375 0.675188 0.362984 Mg\n0.850375 0.675188 0.887016 Mg\n0.158059 0.329029 0.125000 Zr\n0.158195 0.829097 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Mo"
],
"chemical_system": "Mg-Mo-Zr",
"density": 2.5115754104923274,
"density_atomic": 0.04588270200727742,
"volume": 348.71529574396584,
"volume_molar": 13.125078725844945,
"formula_full": "Mg14 Zr1 Mo1",
"formula_reduced": "Mg14ZrMo",
"formula_anonymous": "ABC14",
"energy": -40.21355284,
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"energy_uncorrected": -40.21355284,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.979000Z",
"spacegroup": 38
},
{
"id": "mp-1027837",
"created_at": "2022-09-04T14:40:03.124157Z",
"structure_string": "Mg14 Zr1 Mo1\n1.0\n6.341059 0.000000 0.000000\n-3.170530 5.491518 -0.000000\n-0.000000 0.000000 10.020177\nMg Zr Mo\n14 1 1\ndirect\n0.174432 0.837216 0.125000 Mg\n0.164841 0.832420 0.625000 Mg\n0.662784 0.325568 0.125000 Mg\n0.667580 0.335159 0.625000 Mg\n0.662784 0.837216 0.125000 Mg\n0.667580 0.832420 0.625000 Mg\n0.326049 0.173951 0.384643 Mg\n0.326049 0.173951 0.865357 Mg\n0.326049 0.652100 0.384643 Mg\n0.326049 0.652100 0.865357 Mg\n0.847900 0.173951 0.384643 Mg\n0.847900 0.173951 0.865357 Mg\n0.833333 0.666667 0.369378 Mg\n0.833333 0.666667 0.880622 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Mo"
],
"chemical_system": "Mg-Mo-Zr",
"density": 2.5100803339788116,
"density_atomic": 0.04585538920995462,
"volume": 348.9230006693871,
"volume_molar": 13.132896402703896,
"formula_full": "Mg14 Zr1 Mo1",
"formula_reduced": "Mg14ZrMo",
"formula_anonymous": "ABC14",
"energy": -39.43287765,
"energy_per_atom": -2.464554853125,
"energy_above_hull": null,
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"energy_uncorrected": -39.43287765,
"band_gap": 0.0,
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"total_magnetization": 1.32078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.957000Z",
"spacegroup": 187
},
{
"id": "mp-1022473",
"created_at": "2022-09-04T14:47:10.806284Z",
"structure_string": "Mg12 Zr2 Mo2\n1.0\n4.923125 0.000000 0.000000\n0.000000 6.124665 0.000000\n0.000000 0.000000 11.156647\nMg Zr Mo\n12 2 2\ndirect\n0.000000 0.256370 0.071415 Mg\n0.000000 0.743630 0.071415 Mg\n0.000000 0.000000 0.329709 Mg\n0.500000 0.746854 0.426653 Mg\n0.500000 0.253146 0.426653 Mg\n0.500000 0.000000 0.173250 Mg\n0.000000 0.756370 0.571415 Mg\n0.000000 0.243630 0.571415 Mg\n0.000000 0.500000 0.829709 Mg\n0.500000 0.246854 0.926653 Mg\n0.500000 0.753146 0.926653 Mg\n0.500000 0.500000 0.673250 Mg\n0.000000 0.500000 0.301078 Zr\n0.000000 0.000000 0.801078 Zr\n0.500000 0.500000 0.199827 Mo\n0.500000 0.000000 0.699827 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"Mo"
],
"chemical_system": "Mg-Mo-Zr",
"density": 3.287445845820626,
"density_atomic": 0.04756232636323933,
"volume": 336.40070247628415,
"volume_molar": 12.661577387969148,
"formula_full": "Mg12 Zr2 Mo2",
"formula_reduced": "Mg6ZrMo",
"formula_anonymous": "ABC6",
"energy": -55.38488761,
"energy_per_atom": -3.461555475625,
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"energy_uncorrected": -55.38488761,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.399000Z",
"spacegroup": 38
},
{
"id": "mp-1185783",
"created_at": "2022-09-04T14:45:21.071988Z",
"structure_string": "Mg6 N2\n1.0\n2.811109 -4.868983 0.000000\n2.811109 4.868983 0.000000\n0.000000 0.000000 4.731501\nMg N\n6 2\ndirect\n0.171229 0.342457 0.250000 Mg\n0.171229 0.828771 0.250000 Mg\n0.657543 0.828771 0.250000 Mg\n0.342457 0.171229 0.750000 Mg\n0.828771 0.171229 0.750000 Mg\n0.828771 0.657543 0.750000 Mg\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mg",
"N"
],
"chemical_system": "Mg-N",
"density": 2.2287555057811916,
"density_atomic": 0.06176537909441554,
"volume": 129.5223977783909,
"volume_molar": 9.750026387427265,
"formula_full": "Mg6 N2",
"formula_reduced": "Mg3N",
"formula_anonymous": "AB3",
"energy": -22.3214423,
"energy_per_atom": -2.7901802875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -21.5994423,
"band_gap": 0.0,
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"total_magnetization": 0.0024553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.389000Z",
"spacegroup": 194
},
{
"id": "mp-1078930",
"created_at": "2022-09-04T14:40:17.250536Z",
"structure_string": "Mg1 N8\n1.0\n-3.148077 3.148077 4.351241\n3.148077 -3.148077 4.351241\n3.148077 3.148077 -4.351241\nMg N\n1 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.674464 0.932642 0.607106 N\n0.325536 0.067358 0.392894 N\n0.932642 0.325536 0.258178 N\n0.067358 0.674464 0.741822 N\n0.728772 0.728772 0.000000 N\n0.271228 0.271228 0.000000 N\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Mg",
"N"
],
"chemical_system": "Mg-N",
"density": 1.3127070238378564,
"density_atomic": 0.0521769498163793,
"volume": 172.4899602539575,
"volume_molar": 11.541764670401525,
"formula_full": "Mg1 N8",
"formula_reduced": "MgN8",
"formula_anonymous": "AB8",
"energy": -60.10671244,
"energy_per_atom": -6.678523604444445,
"energy_above_hull": null,
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"energy_uncorrected": -57.21871244,
"band_gap": 0.7719,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.736000Z",
"spacegroup": 87
},
{
"id": "mp-1559",
"created_at": "2022-09-04T14:40:33.462006Z",
"structure_string": "Mg24 N16\n1.0\n-5.012242 5.012242 5.012242\n5.012242 -5.012242 5.012242\n5.012242 5.012242 -5.012242\nMg N\n24 16\ndirect\n0.465177 0.736679 0.006995 Mg\n0.458181 0.493005 0.229683 Mg\n0.229683 0.458181 0.493005 Mg\n0.270317 0.763321 0.228498 Mg\n0.736679 0.006995 0.465177 Mg\n0.271502 0.034823 0.041819 Mg\n0.006995 0.465177 0.736679 Mg\n0.228498 0.270317 0.763321 Mg\n0.041819 0.271502 0.034823 Mg\n0.034823 0.041819 0.271502 Mg\n0.763321 0.228498 0.270317 Mg\n0.493005 0.229683 0.458181 Mg\n0.771502 0.729683 0.236679 Mg\n0.993005 0.534823 0.263321 Mg\n0.728498 0.965177 0.958181 Mg\n0.263321 0.993005 0.534823 Mg\n0.729683 0.236679 0.771502 Mg\n0.770317 0.541819 0.506995 Mg\n0.541819 0.506995 0.770317 Mg\n0.534823 0.263321 0.993005 Mg\n0.958181 0.728498 0.965177 Mg\n0.965177 0.958181 0.728498 Mg\n0.236679 0.771502 0.729683 Mg\n0.506995 0.770317 0.541819 Mg\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.719004 0.750000 0.469004 N\n0.250000 0.030996 0.780996 N\n0.469004 0.719004 0.750000 N\n0.750000 0.469004 0.719004 N\n0.030996 0.780996 0.250000 N\n0.780996 0.250000 0.030996 N\n0.280996 0.250000 0.530996 N\n0.750000 0.969004 0.219004 N\n0.530996 0.280996 0.250000 N\n0.250000 0.530996 0.280996 N\n0.969004 0.219004 0.750000 N\n0.219004 0.750000 0.969004 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Mg",
"N"
],
"chemical_system": "Mg-N",
"density": 2.661928509622494,
"density_atomic": 0.0794152497391392,
"volume": 503.6815993325058,
"volume_molar": 7.583103723505681,
"formula_full": "Mg24 N16",
"formula_reduced": "Mg3N2",
"formula_anonymous": "A2B3",
"energy": -207.61147363,
"energy_per_atom": -5.19028684075,
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"energy_uncorrected": -201.83547363,
"band_gap": 1.5099999999999998,
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"updated_at": "2021-11-28T01:35:06.874000Z",
"spacegroup": 206
},
{
"id": "mp-1186271",
"created_at": "2022-09-04T14:46:23.331784Z",
"structure_string": "Na1 Mg149\n1.0\n13.825210 -7.982007 0.000000\n0.000000 15.964013 0.000000\n0.000000 0.000000 15.666809\nNa Mg\n1 149\ndirect\n-0.000001 -0.000000 0.000000 Na\n0.799883 0.200119 0.000000 Mg\n0.400237 0.200119 0.000000 Mg\n0.600146 0.200294 0.000000 Mg\n0.001212 0.203543 0.000000 Mg\n0.202332 0.203543 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.600146 0.399852 0.000000 Mg\n0.400657 0.400887 0.000000 Mg\n0.000230 0.400888 0.000000 Mg\n0.200970 0.401942 0.000000 Mg\n0.000230 0.599341 0.000000 Mg\n0.599112 0.599343 0.000000 Mg\n0.799883 0.599763 0.000000 Mg\n0.399757 0.600243 0.000000 Mg\n0.200484 0.600242 0.000000 Mg\n0.001212 0.797668 0.000000 Mg\n0.796457 0.797670 0.000000 Mg\n0.598058 0.799029 0.000000 Mg\n0.200970 0.799029 0.000000 Mg\n0.399757 0.799514 0.000000 Mg\n0.202332 0.998788 0.000000 Mg\n0.796457 0.998787 0.000000 Mg\n0.400657 0.999770 0.000000 Mg\n0.599112 0.999769 0.000000 Mg\n0.265301 0.132651 0.165981 Mg\n0.867350 0.132651 0.165980 Mg\n0.867350 0.734699 0.165980 Mg\n0.666667 0.333333 0.166492 Mg\n0.666916 0.133142 0.166634 Mg\n0.466228 0.133143 0.166635 Mg\n0.466228 0.333085 0.166635 Mg\n0.866857 0.333085 0.166635 Mg\n0.866857 0.533771 0.166635 Mg\n0.666916 0.533773 0.166634 Mg\n0.466604 0.533395 0.167141 Mg\n0.066789 0.533395 0.167141 Mg\n0.466604 0.933210 0.167141 Mg\n0.266961 0.533922 0.167171 Mg\n0.266961 0.733039 0.167171 Mg\n0.466076 0.733039 0.167171 Mg\n0.267249 0.334547 0.167294 Mg\n0.067296 0.334546 0.167294 Mg\n0.067296 0.732751 0.167294 Mg\n0.665454 0.732751 0.167294 Mg\n0.665454 0.932703 0.167294 Mg\n0.267249 0.932703 0.167294 Mg\n0.067703 0.135405 0.168971 Mg\n0.067703 0.932297 0.168971 Mg\n0.864595 0.932297 0.168971 Mg\n0.400062 0.200030 0.332991 Mg\n0.799970 0.200030 0.332991 Mg\n0.799970 0.599940 0.332991 Mg\n0.600103 0.200206 0.333183 Mg\n0.799794 0.399897 0.333183 Mg\n0.600103 0.399897 0.333183 Mg\n0.000000 0.000000 0.333390 Mg\n0.599716 0.000192 0.333705 Mg\n0.400475 0.000190 0.333705 Mg\n0.999809 0.400284 0.333704 Mg\n0.400475 0.400284 0.333705 Mg\n0.599716 0.599524 0.333705 Mg\n0.999809 0.599525 0.333704 Mg\n0.399991 0.600009 0.333758 Mg\n0.200019 0.600009 0.333758 Mg\n0.399991 0.799983 0.333758 Mg\n0.200203 0.400405 0.333837 Mg\n0.599593 0.799797 0.333839 Mg\n0.200203 0.799797 0.333837 Mg\n0.799453 0.000117 0.333851 Mg\n0.200663 0.000116 0.333850 Mg\n0.200663 0.200548 0.333850 Mg\n0.999884 0.200548 0.333851 Mg\n0.799453 0.799336 0.333851 Mg\n0.999884 0.799336 0.333851 Mg\n0.066765 0.133530 0.500000 Mg\n0.866476 0.133523 0.500000 Mg\n0.267048 0.133524 0.500000 Mg\n0.466928 0.133723 0.500000 Mg\n0.666796 0.133724 0.500000 Mg\n0.866277 0.333203 0.500000 Mg\n0.466928 0.333204 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.066926 0.333779 0.500000 Mg\n0.266852 0.333778 0.500000 Mg\n0.866277 0.533073 0.500000 Mg\n0.666796 0.533073 0.500000 Mg\n0.466610 0.533391 0.500000 Mg\n0.066781 0.533391 0.500000 Mg\n0.266835 0.533670 0.500000 Mg\n0.866476 0.732953 0.500000 Mg\n0.666222 0.733148 0.500000 Mg\n0.066926 0.733147 0.500000 Mg\n0.266835 0.733165 0.500000 Mg\n0.466330 0.733166 0.500000 Mg\n0.666222 0.933075 0.500000 Mg\n0.266852 0.933074 0.500000 Mg\n0.466610 0.933219 0.500000 Mg\n0.866472 0.933236 0.500000 Mg\n0.066765 0.933235 0.500000 Mg\n0.799453 0.000117 0.666149 Mg\n0.200663 0.000116 0.666150 Mg\n0.200663 0.200548 0.666150 Mg\n0.999884 0.200548 0.666149 Mg\n0.799453 0.799336 0.666149 Mg\n0.999884 0.799336 0.666149 Mg\n0.200203 0.400405 0.666163 Mg\n0.599593 0.799797 0.666161 Mg\n0.200203 0.799797 0.666163 Mg\n0.399991 0.600009 0.666242 Mg\n0.200019 0.600009 0.666242 Mg\n0.399991 0.799983 0.666242 Mg\n0.599716 0.000192 0.666295 Mg\n0.400475 0.000190 0.666295 Mg\n0.999809 0.400284 0.666296 Mg\n0.400475 0.400284 0.666295 Mg\n0.599716 0.599524 0.666295 Mg\n0.999809 0.599525 0.666296 Mg\n0.000000 0.000000 0.666610 Mg\n0.600103 0.200206 0.666817 Mg\n0.799794 0.399897 0.666817 Mg\n0.600103 0.399897 0.666817 Mg\n0.400062 0.200030 0.667009 Mg\n0.799970 0.200030 0.667009 Mg\n0.799970 0.599940 0.667009 Mg\n0.067703 0.135405 0.831029 Mg\n0.067703 0.932297 0.831029 Mg\n0.864595 0.932297 0.831029 Mg\n0.267249 0.334547 0.832706 Mg\n0.067296 0.334546 0.832706 Mg\n0.067296 0.732751 0.832706 Mg\n0.665454 0.732751 0.832706 Mg\n0.665454 0.932703 0.832706 Mg\n0.267249 0.932703 0.832706 Mg\n0.266961 0.533922 0.832830 Mg\n0.266961 0.733039 0.832830 Mg\n0.466076 0.733039 0.832830 Mg\n0.466604 0.533395 0.832859 Mg\n0.066789 0.533395 0.832859 Mg\n0.466604 0.933210 0.832859 Mg\n0.666916 0.133142 0.833366 Mg\n0.466228 0.133143 0.833365 Mg\n0.466228 0.333085 0.833365 Mg\n0.866857 0.333085 0.833365 Mg\n0.866857 0.533771 0.833365 Mg\n0.666916 0.533773 0.833366 Mg\n0.666667 0.333333 0.833508 Mg\n0.265301 0.132651 0.834020 Mg\n0.867350 0.132651 0.834021 Mg\n0.867350 0.734699 0.834021 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7501888808713693,
"density_atomic": 0.043380734468128054,
"volume": 3457.756117757882,
"volume_molar": 13.8820627032594,
"formula_full": "Na1 Mg149",
"formula_reduced": "NaMg149",
"formula_anonymous": "AB149",
"energy": -243.33044247,
"energy_per_atom": -1.6222029498000001,
"energy_above_hull": null,
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"energy_uncorrected": -243.33044247,
"band_gap": 0.5468999999999999,
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"updated_at": "2021-11-28T01:37:29.983000Z",
"spacegroup": 187
},
{
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{
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{
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{
"id": "mp-976768",
"created_at": "2022-09-04T14:39:20.364975Z",
"structure_string": "Na1 Mg3\n1.0\n-2.359671 2.359671 4.549344\n2.359671 -2.359671 4.549344\n2.359671 2.359671 -4.549344\nNa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n",
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"updated_at": "2021-11-28T01:34:43.519000Z",
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]
}