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{
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"results": [
{
"id": "mp-1094356",
"created_at": "2022-09-04T14:44:17.719989Z",
"structure_string": "Mg4 Ti2\n1.0\n1.478499 5.837488 0.000000\n-1.478499 5.837488 0.000000\n0.000000 1.957585 7.186276\nMg Ti\n4 2\ndirect\n0.003541 0.003541 0.998278 Mg\n0.333195 0.333195 0.332500 Mg\n0.669285 0.669285 0.658165 Mg\n0.275870 0.275870 0.948815 Mg\n0.596507 0.596507 0.306224 Ti\n0.954936 0.954936 0.589352 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
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"density": 2.582985445315131,
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"volume": 124.04547444813258,
"volume_molar": 12.450321796127296,
"formula_full": "Mg4 Ti2",
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"updated_at": "2021-11-28T01:36:32.543000Z",
"spacegroup": 8
},
{
"id": "mp-1094319",
"created_at": "2022-09-04T14:41:08.466343Z",
"structure_string": "Mg4 Ti2\n1.0\n2.660675 -4.608424 0.000000\n2.660675 4.608424 0.000000\n0.000000 0.000000 5.085433\nMg Ti\n4 2\ndirect\n0.657449 0.000000 0.000000 Mg\n0.342551 0.342551 0.000000 Mg\n0.000000 0.657449 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.500000 Ti\n0.333333 0.666667 0.500000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
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"density": 2.5692164398495807,
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"updated_at": "2021-11-28T01:35:11.488000Z",
"spacegroup": 189
},
{
"id": "mp-1094348",
"created_at": "2022-09-04T14:41:13.256194Z",
"structure_string": "Mg3 Ti3\n1.0\n1.485135 5.463268 0.000000\n-1.485135 5.463268 0.000000\n0.000000 1.854427 7.215093\nMg Ti\n3 3\ndirect\n0.611815 0.611815 0.275353 Mg\n0.333904 0.333904 0.327598 Mg\n0.941953 0.941953 0.619089 Mg\n0.004470 0.004470 0.981977 Ti\n0.663206 0.663206 0.695755 Ti\n0.277985 0.277985 0.933561 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.0707801537182657,
"density_atomic": 0.05124610745191072,
"volume": 117.08206336706435,
"volume_molar": 11.751411101128353,
"formula_full": "Mg3 Ti3",
"formula_reduced": "MgTi",
"formula_anonymous": "AB",
"energy": -27.76928127,
"energy_per_atom": -4.628213545,
"energy_above_hull": null,
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"energy_uncorrected": -27.76928127,
"band_gap": 0.0,
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"total_magnetization": 0.1051123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.320000Z",
"spacegroup": 8
},
{
"id": "mp-1094506",
"created_at": "2022-09-04T14:40:03.841212Z",
"structure_string": "Mg2 Ti4\n1.0\n1.475508 -7.960140 0.000000\n1.475508 7.960140 0.000000\n0.000000 0.000000 4.799702\nMg Ti\n2 4\ndirect\n0.782318 0.217682 0.250000 Mg\n0.217682 0.782318 0.750000 Mg\n0.099642 0.900358 0.250000 Ti\n0.450063 0.549937 0.250000 Ti\n0.549937 0.450063 0.750000 Ti\n0.900358 0.099642 0.750000 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.535858832267576,
"density_atomic": 0.05321630370820267,
"volume": 112.74740224160233,
"volume_molar": 11.316345443721145,
"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
"formula_anonymous": "AB2",
"energy": -34.19670208,
"energy_per_atom": -5.699450346666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.19670208,
"band_gap": 0.0,
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"total_magnetization": 0.0979098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.973000Z",
"spacegroup": 63
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
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"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7848070777448541,
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"volume": 3413.834469573526,
"volume_molar": 13.70572780474114,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"energy": -249.39406402,
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"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 187
},
{
"id": "mp-1094398",
"created_at": "2022-09-04T14:40:59.059134Z",
"structure_string": "Mg6 Ti8\n1.0\n4.021596 -6.965609 0.000000\n4.021596 6.965609 0.000000\n0.000000 0.000000 4.724453\nMg Ti\n6 8\ndirect\n0.752732 0.803891 0.250000 Mg\n0.247268 0.196109 0.750000 Mg\n0.948841 0.752732 0.750000 Mg\n0.196109 0.948841 0.250000 Mg\n0.803891 0.051159 0.750000 Mg\n0.051159 0.247268 0.250000 Mg\n0.514294 0.619318 0.750000 Ti\n0.485706 0.380682 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.894976 0.514294 0.250000 Ti\n0.380682 0.894976 0.750000 Ti\n0.619318 0.105024 0.250000 Ti\n0.105024 0.485706 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n",
"nsites": 14,
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"elements": [
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],
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"volume": 264.69093093443036,
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"formula_full": "Mg6 Ti8",
"formula_reduced": "Mg3Ti4",
"formula_anonymous": "A3B4",
"energy": -71.06437658,
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"updated_at": "2021-11-28T01:35:10.142000Z",
"spacegroup": 176
},
{
"id": "mp-1185971",
"created_at": "2022-09-04T14:41:01.647795Z",
"structure_string": "Mg1 Ti3\n1.0\n4.159066 0.000000 0.000000\n0.000000 4.159066 0.000000\n0.000000 0.000000 4.159066\nMg Ti\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n",
"nsites": 4,
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"volume": 71.9428165949881,
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"formula_full": "Mg1 Ti3",
"formula_reduced": "MgTi3",
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"energy": -24.66651443,
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"updated_at": "2021-11-28T01:35:12.788000Z",
"spacegroup": 221
},
{
"id": "mp-1094373",
"created_at": "2022-09-04T14:46:37.183512Z",
"structure_string": "Mg4 Ti2\n1.0\n2.680907 -4.790016 0.000000\n2.680907 4.790016 0.000000\n0.000000 0.000000 4.891997\nMg Ti\n4 2\ndirect\n0.830647 0.498978 0.750000 Mg\n0.498978 0.830647 0.750000 Mg\n0.501022 0.169353 0.250000 Mg\n0.169353 0.501022 0.250000 Mg\n0.144274 0.144274 0.750000 Ti\n0.855726 0.855726 0.250000 Ti\n",
"nsites": 6,
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"elements": [
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"density": 2.550163309713726,
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"volume": 125.64201431190085,
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"formula_full": "Mg4 Ti2",
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"updated_at": "2021-11-28T01:37:39.592000Z",
"spacegroup": 63
},
{
"id": "mp-1094349",
"created_at": "2022-09-04T14:46:23.331601Z",
"structure_string": "Mg3 Ti3\n1.0\n2.613938 4.570171 0.000000\n-2.613938 4.570171 0.000000\n0.000000 3.366183 4.859436\nMg Ti\n3 3\ndirect\n0.335299 0.664701 0.000000 Mg\n0.162475 0.164285 0.503626 Mg\n0.835715 0.837525 0.496374 Mg\n0.658595 0.994494 0.007066 Ti\n0.005506 0.341405 0.992934 Ti\n0.502409 0.497591 0.500000 Ti\n",
"nsites": 6,
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"volume": 116.1030409637988,
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"formula_full": "Mg3 Ti3",
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"updated_at": "2021-11-28T01:37:30.579000Z",
"spacegroup": 5
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{
"id": "mp-1094396",
"created_at": "2022-09-04T14:48:02.406424Z",
"structure_string": "Mg6 Ti2\n1.0\n4.955303 0.000000 0.000000\n0.000000 5.483768 0.000000\n0.000000 0.000000 6.200814\nMg Ti\n6 2\ndirect\n0.000000 0.668452 0.247394 Mg\n0.000000 0.165098 0.500000 Mg\n0.000000 0.668452 0.752606 Mg\n0.500000 0.834902 0.000000 Mg\n0.500000 0.331548 0.252606 Mg\n0.500000 0.331548 0.747394 Mg\n0.000000 0.155456 0.000000 Ti\n0.500000 0.844544 0.500000 Ti\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Mg-Ti",
"density": 2.380582941186634,
"density_atomic": 0.04747795389258333,
"volume": 168.4992579524305,
"volume_molar": 12.684078116813572,
"formula_full": "Mg6 Ti2",
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"spacegroup": 59
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{
"id": "mp-1094328",
"created_at": "2022-09-04T14:47:08.821476Z",
"structure_string": "Mg1 Ti3\n1.0\n0.000000 3.329896 3.329896\n3.329896 0.000000 3.329896\n3.329896 3.329896 0.000000\nMg Ti\n1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.775663731612014,
"density_atomic": 0.054167399526049174,
"volume": 73.84515474250144,
"volume_molar": 11.11764790758313,
"formula_full": "Mg1 Ti3",
"formula_reduced": "MgTi3",
"formula_anonymous": "AB3",
"energy": -24.40378976,
"energy_per_atom": -6.10094744,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.40378976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4286249,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.710000Z",
"spacegroup": 225
},
{
"id": "mp-1094381",
"created_at": "2022-09-04T14:41:24.793508Z",
"structure_string": "Mg2 Ti4\n1.0\n2.638618 4.455312 0.000000\n-2.638618 4.455312 0.000000\n0.000000 2.802801 4.691259\nMg Ti\n2 4\ndirect\n0.089978 0.910022 0.250000 Mg\n0.910022 0.089978 0.750000 Mg\n0.249640 0.417481 0.758390 Ti\n0.582519 0.750360 0.741610 Ti\n0.417481 0.249640 0.258390 Ti\n0.750360 0.582519 0.241610 Ti\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 3.6143267531279393,
"density_atomic": 0.05439728205206329,
"volume": 110.29962846778702,
"volume_molar": 11.070664806811942,
"formula_full": "Mg2 Ti4",
"formula_reduced": "MgTi2",
"formula_anonymous": "AB2",
"energy": -33.89071848,
"energy_per_atom": -5.6484530799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.89071848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.854000Z",
"spacegroup": 15
}
]
}