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{
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"results": [
{
"id": "mp-1185990",
"created_at": "2022-09-04T14:45:55.022386Z",
"structure_string": "Mg1 Tl3\n1.0\n-2.379864 2.379864 5.063878\n2.379864 -2.379864 5.063878\n2.379864 2.379864 -5.063878\nMg Tl\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n",
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{
"id": "mp-570849",
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"structure_string": "Mg10 Tl4\n1.0\n-3.118321 3.727828 7.197542\n3.118321 -3.727828 7.197542\n3.118321 3.727828 -7.197542\nMg Tl\n10 4\ndirect\n0.074924 0.915485 0.159439 Mg\n0.734206 0.984206 0.250000 Mg\n0.500000 0.750000 0.250000 Mg\n0.243954 0.584515 0.659439 Mg\n0.925076 0.084515 0.840561 Mg\n0.265794 0.015794 0.750000 Mg\n0.265794 0.515794 0.250000 Mg\n0.734206 0.484206 0.750000 Mg\n0.756046 0.415485 0.340561 Mg\n0.500000 0.250000 0.750000 Mg\n0.357093 0.122938 0.234155 Tl\n0.111217 0.377062 0.734155 Tl\n0.888783 0.622938 0.265845 Tl\n0.642907 0.877062 0.765845 Tl\n",
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"spacegroup": 72
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{
"id": "mp-1022541",
"created_at": "2022-09-04T14:46:11.775103Z",
"structure_string": "Mg12 Zr2 Ti2\n1.0\n5.081701 0.000000 0.000000\n0.000000 6.253004 0.000000\n0.000000 0.000000 11.082734\nMg Zr Ti\n12 2 2\ndirect\n0.500000 0.248401 0.417941 Mg\n0.500000 0.751599 0.417941 Mg\n0.000000 0.746174 0.087713 Mg\n0.000000 0.253826 0.087713 Mg\n0.000000 0.000000 0.329664 Mg\n0.000000 0.500000 0.326620 Mg\n0.500000 0.748401 0.917941 Mg\n0.500000 0.251599 0.917941 Mg\n0.000000 0.246174 0.587713 Mg\n0.000000 0.753826 0.587713 Mg\n0.000000 0.500000 0.829664 Mg\n0.000000 0.000000 0.826620 Mg\n0.500000 0.000000 0.166551 Zr\n0.500000 0.500000 0.666551 Zr\n0.500000 0.500000 0.165851 Ti\n0.500000 0.000000 0.665851 Ti\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Ti-Zr",
"density": 2.6869453207274665,
"density_atomic": 0.045433402076887314,
"volume": 352.1638105137509,
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"formula_full": "Mg12 Zr2 Ti2",
"formula_reduced": "Mg6ZrTi",
"formula_anonymous": "ABC6",
"energy": -49.72707622,
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"updated_at": "2021-11-28T01:37:22.487000Z",
"spacegroup": 38
},
{
"id": "mp-1022545",
"created_at": "2022-09-04T14:47:09.951475Z",
"structure_string": "Mg12 Zr2 Ti2\n1.0\n5.000343 0.000000 0.000000\n0.000000 6.310927 0.000000\n0.000000 0.000000 11.173781\nMg Zr Ti\n12 2 2\ndirect\n0.000000 0.259071 0.080234 Mg\n0.000000 0.740929 0.080234 Mg\n0.000000 0.000000 0.333952 Mg\n0.500000 0.744469 0.419012 Mg\n0.500000 0.255531 0.419012 Mg\n0.500000 0.000000 0.167061 Mg\n0.000000 0.759071 0.580234 Mg\n0.000000 0.240929 0.580234 Mg\n0.000000 0.500000 0.833952 Mg\n0.500000 0.244469 0.919012 Mg\n0.500000 0.755531 0.919012 Mg\n0.500000 0.500000 0.667061 Mg\n0.000000 0.500000 0.321541 Zr\n0.000000 0.000000 0.821541 Zr\n0.500000 0.500000 0.178954 Ti\n0.500000 0.000000 0.678954 Ti\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Ti-Zr",
"density": 2.6835546582648675,
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"formula_full": "Mg12 Zr2 Ti2",
"formula_reduced": "Mg6ZrTi",
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"updated_at": "2021-11-28T01:37:55.456000Z",
"spacegroup": 38
},
{
"id": "mp-1027919",
"created_at": "2022-09-04T14:47:10.050958Z",
"structure_string": "Mg14 Zr1 Ti1\n1.0\n6.408422 0.000000 -0.000000\n-3.204211 5.549855 -0.000000\n0.000000 0.000000 10.111831\nMg Zr Ti\n14 1 1\ndirect\n0.171177 0.835588 0.125000 Mg\n0.168426 0.834212 0.625000 Mg\n0.664412 0.328823 0.125000 Mg\n0.665788 0.331574 0.625000 Mg\n0.664412 0.835588 0.125000 Mg\n0.665788 0.834212 0.625000 Mg\n0.330513 0.169487 0.376662 Mg\n0.330513 0.169487 0.873338 Mg\n0.330513 0.661027 0.376662 Mg\n0.330513 0.661027 0.873338 Mg\n0.838973 0.169487 0.376662 Mg\n0.838973 0.169487 0.873338 Mg\n0.833333 0.666667 0.373899 Mg\n0.833333 0.666667 0.876101 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ti\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Zr",
"Ti"
],
"chemical_system": "Mg-Ti-Zr",
"density": 2.213345710839272,
"density_atomic": 0.044489491388152475,
"volume": 359.6354892081502,
"volume_molar": 13.536097114393383,
"formula_full": "Mg14 Zr1 Ti1",
"formula_reduced": "Mg14ZrTi",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:37:55.801000Z",
"spacegroup": 187
},
{
"id": "mp-1027932",
"created_at": "2022-09-04T14:42:47.743345Z",
"structure_string": "Mg14 Zr1 Ti1\n1.0\n6.414222 0.066682 0.000000\n-3.149363 5.454856 0.000000\n0.000000 0.000000 10.189174\nMg Zr Ti\n14 1 1\ndirect\n0.166178 0.333089 0.625000 Mg\n0.165816 0.832907 0.625000 Mg\n0.663316 0.329561 0.125000 Mg\n0.666050 0.333286 0.625000 Mg\n0.663316 0.833754 0.125000 Mg\n0.666050 0.832762 0.625000 Mg\n0.331149 0.163950 0.372192 Mg\n0.331149 0.163950 0.877808 Mg\n0.331149 0.667200 0.372192 Mg\n0.331149 0.667200 0.877808 Mg\n0.837052 0.168526 0.373881 Mg\n0.837052 0.168526 0.876119 Mg\n0.838859 0.669430 0.370273 Mg\n0.838859 0.669430 0.879727 Mg\n0.165917 0.332958 0.125000 Zr\n0.166938 0.833469 0.125000 Ti\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ti-Zr",
"density": 2.219456547031802,
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"volume": 358.6453037654523,
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"formula_full": "Mg14 Zr1 Ti1",
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"updated_at": "2021-11-28T01:35:52.726000Z",
"spacegroup": 38
},
{
"id": "mp-1027951",
"created_at": "2022-09-04T14:48:26.675818Z",
"structure_string": "Mg14 Ti1 Zn1\n1.0\n6.328398 0.000000 0.000000\n-3.164199 5.480553 0.000000\n0.000000 0.000000 10.030903\nMg Ti Zn\n14 1 1\ndirect\n0.164943 0.832471 0.125000 Mg\n0.171298 0.835649 0.625000 Mg\n0.667529 0.335057 0.125000 Mg\n0.664351 0.328702 0.625000 Mg\n0.667529 0.832471 0.125000 Mg\n0.664351 0.835649 0.625000 Mg\n0.328328 0.171672 0.374424 Mg\n0.328328 0.171672 0.875576 Mg\n0.328328 0.656656 0.374424 Mg\n0.328328 0.656656 0.875576 Mg\n0.843344 0.171672 0.374424 Mg\n0.843344 0.171672 0.875576 Mg\n0.833333 0.666667 0.376942 Mg\n0.833333 0.666667 0.873058 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Zn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mg-Ti-Zn",
"density": 2.164772395025501,
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"formula_full": "Mg14 Ti1 Zn1",
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"spacegroup": 187
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{
"id": "mp-1027959",
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"structure_string": "Mg14 Ti1 Zn1\n1.0\n6.316294 0.022811 0.000000\n-3.138393 5.435855 0.000000\n0.000000 0.000000 10.077971\nMg Ti Zn\n14 1 1\ndirect\n0.167068 0.333534 0.625000 Mg\n0.168222 0.834110 0.625000 Mg\n0.664442 0.337041 0.125000 Mg\n0.665319 0.331688 0.625000 Mg\n0.664442 0.827400 0.125000 Mg\n0.665319 0.833630 0.625000 Mg\n0.328804 0.162944 0.366284 Mg\n0.328804 0.162944 0.883716 Mg\n0.328804 0.665862 0.366284 Mg\n0.328804 0.665862 0.883716 Mg\n0.837877 0.168939 0.368357 Mg\n0.837877 0.168939 0.881643 Mg\n0.839434 0.669718 0.372484 Mg\n0.839434 0.669718 0.877516 Mg\n0.161356 0.830677 0.125000 Ti\n0.173992 0.336996 0.125000 Zn\n",
"nsites": 16,
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"formula_full": "Mg14 Ti1 Zn1",
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"spacegroup": 38
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{
"id": "mp-1093856",
"created_at": "2022-09-04T14:47:44.030623Z",
"structure_string": "Mg1 Ti1 Zn2\n1.0\n-5.525518 5.565561 7.894743\n5.525518 -5.565561 7.894743\n5.525518 5.565561 -7.894743\nMg Ti Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.254311 0.254311 Zn\n0.000000 0.745689 0.745689 Zn\n",
"nsites": 4,
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"spacegroup": 71
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{
"id": "mp-1022608",
"created_at": "2022-09-04T14:45:59.875420Z",
"structure_string": "Mg12 Ti2 Zn2\n1.0\n4.932414 0.000000 0.000000\n0.000000 6.140540 0.000000\n0.000000 0.000000 10.956812\nMg Ti Zn\n12 2 2\ndirect\n0.500000 0.252677 0.419120 Mg\n0.500000 0.747323 0.419120 Mg\n0.000000 0.748346 0.085861 Mg\n0.000000 0.251654 0.085861 Mg\n0.000000 0.000000 0.328045 Mg\n0.000000 0.500000 0.328353 Mg\n0.500000 0.752677 0.919120 Mg\n0.500000 0.247323 0.919120 Mg\n0.000000 0.248346 0.585861 Mg\n0.000000 0.751654 0.585861 Mg\n0.000000 0.500000 0.828045 Mg\n0.000000 0.000000 0.828353 Mg\n0.500000 0.500000 0.169809 Ti\n0.500000 0.000000 0.669809 Ti\n0.500000 0.000000 0.163828 Zn\n0.500000 0.500000 0.663828 Zn\n",
"nsites": 16,
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"elements": [
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"density": 2.5930223883151515,
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"volume": 331.8564755393597,
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"formula_full": "Mg12 Ti2 Zn2",
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"spacegroup": 38
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{
"id": "mp-1022614",
"created_at": "2022-09-04T14:43:21.628550Z",
"structure_string": "Mg12 Ti2 Zn2\n1.0\n4.889100 0.000000 0.000000\n0.000000 6.250895 0.000000\n0.000000 0.000000 10.845433\nMg Ti Zn\n12 2 2\ndirect\n0.000000 0.742805 0.086765 Mg\n0.000000 0.257195 0.086765 Mg\n0.000000 0.000000 0.332804 Mg\n0.500000 0.257536 0.417146 Mg\n0.500000 0.742464 0.417146 Mg\n0.500000 0.000000 0.165772 Mg\n0.000000 0.242805 0.586765 Mg\n0.000000 0.757195 0.586765 Mg\n0.000000 0.500000 0.832804 Mg\n0.500000 0.757536 0.917146 Mg\n0.500000 0.242464 0.917146 Mg\n0.500000 0.500000 0.665772 Mg\n0.500000 0.500000 0.174037 Ti\n0.500000 0.000000 0.674037 Ti\n0.000000 0.500000 0.319565 Zn\n0.000000 0.000000 0.819565 Zn\n",
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"formula_full": "Mg12 Ti2 Zn2",
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{
"id": "mp-1028032",
"created_at": "2022-09-04T14:43:55.279498Z",
"structure_string": "Y1 Mg14 Ti1\n1.0\n6.485214 -0.000000 0.000000\n-3.242607 5.616359 0.000000\n0.000000 -0.000000 10.223843\nY Mg Ti\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Y\n0.174798 0.837398 0.125000 Mg\n0.167927 0.833963 0.625000 Mg\n0.662602 0.325202 0.125000 Mg\n0.666037 0.332073 0.625000 Mg\n0.662602 0.837398 0.125000 Mg\n0.666037 0.833963 0.625000 Mg\n0.332574 0.167426 0.382085 Mg\n0.332574 0.167426 0.867915 Mg\n0.332574 0.665149 0.382085 Mg\n0.332574 0.665149 0.867915 Mg\n0.834851 0.167426 0.382085 Mg\n0.834851 0.167426 0.867915 Mg\n0.833333 0.666667 0.371805 Mg\n0.833333 0.666667 0.878195 Mg\n0.166667 0.333333 0.625000 Ti\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Ti-Y",
"density": 2.1272236112702076,
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"volume_molar": 14.016005631346522,
"formula_full": "Y1 Mg14 Ti1",
"formula_reduced": "YMg14Ti",
"formula_anonymous": "ABC14",
"energy": -35.81131202,
"energy_per_atom": -2.23820700125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.81131202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4651072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.378000Z",
"spacegroup": 187
}
]
}