HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=1749",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=1747",
"results": [
{
"id": "mp-1208443",
"created_at": "2022-09-04T14:46:37.668671Z",
"structure_string": "Th8 Mg2\n1.0\n-5.729867 -5.729867 0.000000\n-5.729867 0.000000 -5.729867\n0.000000 -5.729867 -5.729867\nTh Mg\n8 2\ndirect\n0.601947 0.601947 0.601947 Th\n0.194159 0.601947 0.601947 Th\n0.601947 0.194159 0.601947 Th\n0.555841 0.148053 0.148053 Th\n0.148053 0.148053 0.148053 Th\n0.601947 0.601947 0.194159 Th\n0.148053 0.555841 0.148053 Th\n0.148053 0.148053 0.555841 Th\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 8.407385487908574,
"density_atomic": 0.026578861875869365,
"volume": 376.238833953943,
"volume_molar": 22.657632174489123,
"formula_full": "Th8 Mg2",
"formula_reduced": "Th4Mg",
"formula_anonymous": "AB4",
"energy": -53.19957768,
"energy_per_atom": -5.319957768,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.19957768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0135891,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.440000Z",
"spacegroup": 227
},
{
"id": "mp-1188076",
"created_at": "2022-09-04T14:47:56.824484Z",
"structure_string": "Th1 Mg149\n1.0\n13.811336 -7.973982 -0.000000\n-0.000000 15.947963 0.000000\n0.000000 0.000000 15.606257\nTh Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Th\n0.600055 0.200110 0.000000 Mg\n0.799182 0.200817 0.000000 Mg\n0.401635 0.200817 0.000000 Mg\n0.203317 0.207107 0.000000 Mg\n0.003790 0.207107 0.000000 Mg\n0.799890 0.399945 0.000000 Mg\n0.600055 0.399945 0.000000 Mg\n0.400384 0.400585 0.000000 Mg\n0.000200 0.400586 0.000000 Mg\n0.201945 0.403889 0.000000 Mg\n0.799182 0.598365 0.000000 Mg\n0.599414 0.599615 0.000000 Mg\n0.000200 0.599615 0.000000 Mg\n0.200642 0.600320 0.000000 Mg\n0.399680 0.600321 0.000000 Mg\n0.003790 0.796683 0.000000 Mg\n0.792893 0.796683 0.000000 Mg\n0.596110 0.798055 0.000000 Mg\n0.201945 0.798055 0.000000 Mg\n0.399680 0.799358 0.000000 Mg\n0.203317 0.996210 0.000000 Mg\n0.792893 0.996210 0.000000 Mg\n0.400384 0.999799 0.000000 Mg\n0.599414 0.999799 0.000000 Mg\n0.868677 0.131322 0.163926 Mg\n0.262646 0.131322 0.163926 Mg\n0.868677 0.737354 0.163926 Mg\n0.666666 0.333333 0.166096 Mg\n0.465373 0.132912 0.166486 Mg\n0.667539 0.132912 0.166486 Mg\n0.867088 0.332461 0.166486 Mg\n0.465373 0.332461 0.166486 Mg\n0.667539 0.534627 0.166486 Mg\n0.867088 0.534627 0.166486 Mg\n0.466603 0.533397 0.167310 Mg\n0.066792 0.533397 0.167310 Mg\n0.466603 0.933208 0.167310 Mg\n0.267214 0.534429 0.167386 Mg\n0.465571 0.732785 0.167386 Mg\n0.267214 0.732785 0.167386 Mg\n0.268072 0.336290 0.167922 Mg\n0.068217 0.336290 0.167922 Mg\n0.663710 0.731928 0.167922 Mg\n0.068217 0.731928 0.167922 Mg\n0.268072 0.931782 0.167922 Mg\n0.663710 0.931782 0.167922 Mg\n0.068657 0.137314 0.170813 Mg\n0.862685 0.931343 0.170813 Mg\n0.068657 0.931343 0.170813 Mg\n0.800130 0.199870 0.332681 Mg\n0.399740 0.199870 0.332681 Mg\n0.800130 0.600260 0.332681 Mg\n0.600046 0.200093 0.332864 Mg\n0.600046 0.399953 0.332864 Mg\n0.799907 0.399954 0.332864 Mg\n0.200841 0.000170 0.333628 Mg\n0.799330 0.000170 0.333628 Mg\n0.200841 0.200669 0.333628 Mg\n0.999830 0.200669 0.333628 Mg\n0.799330 0.799159 0.333628 Mg\n0.999830 0.799159 0.333628 Mg\n0.599722 0.000216 0.333739 Mg\n0.400494 0.000216 0.333739 Mg\n0.400494 0.400277 0.333739 Mg\n0.999784 0.400278 0.333739 Mg\n0.599722 0.599506 0.333739 Mg\n0.999784 0.599506 0.333739 Mg\n0.199973 0.599987 0.333888 Mg\n0.400014 0.599987 0.333888 Mg\n0.400014 0.800027 0.333888 Mg\n0.200275 0.400551 0.334227 Mg\n0.200275 0.799724 0.334227 Mg\n0.599449 0.799724 0.334227 Mg\n0.000000 0.000000 0.334667 Mg\n0.267045 0.133522 0.500000 Mg\n0.866478 0.133522 0.500000 Mg\n0.066808 0.133617 0.500000 Mg\n0.667276 0.134392 0.500000 Mg\n0.467116 0.134393 0.500000 Mg\n0.865607 0.332723 0.500000 Mg\n0.467116 0.332724 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.266789 0.333617 0.500000 Mg\n0.066827 0.333617 0.500000 Mg\n0.865607 0.532883 0.500000 Mg\n0.667276 0.532884 0.500000 Mg\n0.466995 0.533005 0.500000 Mg\n0.066010 0.533005 0.500000 Mg\n0.266703 0.533407 0.500000 Mg\n0.666383 0.733210 0.500000 Mg\n0.066827 0.733211 0.500000 Mg\n0.866478 0.732955 0.500000 Mg\n0.266703 0.733297 0.500000 Mg\n0.466593 0.733297 0.500000 Mg\n0.866383 0.933192 0.500000 Mg\n0.066808 0.933193 0.500000 Mg\n0.266789 0.933173 0.500000 Mg\n0.666383 0.933173 0.500000 Mg\n0.466995 0.933990 0.500000 Mg\n0.000000 0.000000 0.665333 Mg\n0.200275 0.400551 0.665773 Mg\n0.200275 0.799724 0.665773 Mg\n0.599449 0.799724 0.665773 Mg\n0.199973 0.599987 0.666112 Mg\n0.400014 0.599987 0.666112 Mg\n0.400014 0.800027 0.666112 Mg\n0.599722 0.000216 0.666261 Mg\n0.400494 0.000216 0.666261 Mg\n0.400494 0.400277 0.666261 Mg\n0.999784 0.400278 0.666261 Mg\n0.599722 0.599506 0.666261 Mg\n0.999784 0.599506 0.666261 Mg\n0.200841 0.000170 0.666372 Mg\n0.799330 0.000170 0.666372 Mg\n0.200841 0.200669 0.666372 Mg\n0.999830 0.200669 0.666372 Mg\n0.799330 0.799159 0.666372 Mg\n0.999830 0.799159 0.666372 Mg\n0.600046 0.200093 0.667136 Mg\n0.600046 0.399953 0.667136 Mg\n0.799907 0.399954 0.667136 Mg\n0.800130 0.199870 0.667320 Mg\n0.399740 0.199870 0.667320 Mg\n0.800130 0.600260 0.667320 Mg\n0.068657 0.137314 0.829187 Mg\n0.862685 0.931343 0.829187 Mg\n0.068657 0.931343 0.829187 Mg\n0.268072 0.336290 0.832078 Mg\n0.068217 0.336290 0.832078 Mg\n0.663710 0.731928 0.832078 Mg\n0.068217 0.731928 0.832078 Mg\n0.268072 0.931782 0.832078 Mg\n0.663710 0.931782 0.832078 Mg\n0.267214 0.534429 0.832614 Mg\n0.465571 0.732785 0.832614 Mg\n0.267214 0.732785 0.832614 Mg\n0.466603 0.533397 0.832690 Mg\n0.066792 0.533397 0.832690 Mg\n0.466603 0.933208 0.832690 Mg\n0.465373 0.132912 0.833513 Mg\n0.667539 0.132912 0.833513 Mg\n0.867088 0.332461 0.833513 Mg\n0.465373 0.332461 0.833513 Mg\n0.667539 0.534627 0.833513 Mg\n0.867088 0.534627 0.833513 Mg\n0.666666 0.333333 0.833904 Mg\n0.868677 0.131322 0.836074 Mg\n0.262646 0.131322 0.836074 Mg\n0.868677 0.737354 0.836074 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 1.861499341304372,
"density_atomic": 0.0436366692962297,
"volume": 3437.475921494318,
"volume_molar": 13.800642572232995,
"formula_full": "Th1 Mg149",
"formula_reduced": "ThMg149",
"formula_anonymous": "AB149",
"energy": -248.44725464,
"energy_per_atom": -1.6563150309333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.44725464,
"band_gap": 0.0701999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.7593984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.856000Z",
"spacegroup": 187
},
{
"id": "mp-978964",
"created_at": "2022-09-04T14:48:02.232536Z",
"structure_string": "Th3 Mg1\n1.0\n4.964193 0.000000 0.000000\n0.000000 4.964193 0.000000\n0.000000 0.000000 4.964193\nTh Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Th\n0.500000 0.000000 0.500000 Th\n0.000000 0.500000 0.500000 Th\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 9.778863649581654,
"density_atomic": 0.032697460048733876,
"volume": 122.33366120910328,
"volume_molar": 18.417763187184296,
"formula_full": "Th3 Mg1",
"formula_reduced": "Th3Mg",
"formula_anonymous": "AB3",
"energy": -23.57632021,
"energy_per_atom": -5.8940800525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.57632021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.162000Z",
"spacegroup": 221
},
{
"id": "mp-979263",
"created_at": "2022-09-04T14:44:27.691294Z",
"structure_string": "Th2 Mg6\n1.0\n3.392436 -5.875872 0.000000\n3.392436 5.875872 0.000000\n0.000000 0.000000 5.221530\nTh Mg\n2 6\ndirect\n0.666667 0.333333 0.250000 Th\n0.333333 0.666667 0.750000 Th\n0.160779 0.321558 0.250000 Mg\n0.160779 0.839221 0.250000 Mg\n0.678442 0.839221 0.250000 Mg\n0.321558 0.160779 0.750000 Mg\n0.839221 0.160779 0.750000 Mg\n0.839221 0.678442 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 4.865195828481517,
"density_atomic": 0.03843069371293481,
"volume": 208.1669422820593,
"volume_molar": 15.670132850016959,
"formula_full": "Th2 Mg6",
"formula_reduced": "ThMg3",
"formula_anonymous": "AB3",
"energy": -24.04049954,
"energy_per_atom": -3.0050624425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.04049954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.840000Z",
"spacegroup": 194
},
{
"id": "mp-570571",
"created_at": "2022-09-04T14:44:10.255382Z",
"structure_string": "Th8 Mg16\n1.0\n3.037490 -5.261088 0.000000\n3.037490 5.261088 0.000000\n0.000000 0.000000 19.594166\nTh Mg\n8 16\ndirect\n0.333333 0.666667 0.843522 Th\n0.000000 0.000000 0.091891 Th\n0.000000 0.000000 0.908109 Th\n0.666667 0.333333 0.156478 Th\n0.000000 0.000000 0.591891 Th\n0.666667 0.333333 0.343522 Th\n0.000000 0.000000 0.408109 Th\n0.333333 0.666667 0.656478 Th\n0.500000 0.500000 0.500000 Mg\n0.838601 0.161399 0.750000 Mg\n0.666667 0.333333 0.873844 Mg\n0.161399 0.322798 0.250000 Mg\n0.322798 0.161399 0.750000 Mg\n0.838601 0.677202 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.677202 0.838601 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.161399 0.838601 0.250000 Mg\n0.333333 0.666667 0.373844 Mg\n0.000000 0.500000 0.000000 Mg\n0.666667 0.333333 0.626156 Mg\n0.000000 0.500000 0.500000 Mg\n0.333333 0.666667 0.126156 Mg\n0.500000 0.000000 0.000000 Mg\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Th",
"Mg"
],
"chemical_system": "Mg-Th",
"density": 5.953247349559461,
"density_atomic": 0.03832340070036483,
"volume": 626.2492253139613,
"volume_molar": 15.714004107006792,
"formula_full": "Th8 Mg16",
"formula_reduced": "ThMg2",
"formula_anonymous": "AB2",
"energy": -84.41574113,
"energy_per_atom": -3.5173225470833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.41574113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1700924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.644000Z",
"spacegroup": 194
},
{
"id": "mp-1185828",
"created_at": "2022-09-04T14:45:22.477698Z",
"structure_string": "Mg5 Te1\n1.0\n5.524828 -2.788862 0.000000\n5.524828 2.788862 0.000000\n4.117046 0.000000 4.620758\nMg Te\n5 1\ndirect\n0.668453 0.331547 0.000000 Mg\n0.000000 0.668453 0.331547 Mg\n0.331547 0.000000 0.668453 Mg\n0.829808 0.829808 0.829808 Mg\n0.170192 0.170192 0.170192 Mg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 2.90520914521465,
"density_atomic": 0.04213686723315926,
"volume": 142.3931201814251,
"volume_molar": 14.291856883135646,
"formula_full": "Mg5 Te1",
"formula_reduced": "Mg5Te",
"formula_anonymous": "AB5",
"energy": -12.09284704,
"energy_per_atom": -2.0154745066666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.67084704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.787000Z",
"spacegroup": 155
},
{
"id": "mp-1039",
"created_at": "2022-09-04T14:42:40.680502Z",
"structure_string": "Mg2 Te2\n1.0\n2.305440 -3.993140 0.000000\n2.305440 3.993140 0.000000\n0.000000 0.000000 7.509375\nMg Te\n2 2\ndirect\n0.333333 0.666667 0.996891 Mg\n0.666667 0.333333 0.496891 Mg\n0.333333 0.666667 0.373109 Te\n0.666667 0.333333 0.873109 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 3.648791210911923,
"density_atomic": 0.028930626751661935,
"volume": 138.26178168678,
"volume_molar": 20.81579777615449,
"formula_full": "Mg2 Te2",
"formula_reduced": "MgTe",
"formula_anonymous": "AB",
"energy": -13.83370599,
"energy_per_atom": -3.4584264975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.98970599,
"band_gap": 2.3612,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.366000Z",
"spacegroup": 186
},
{
"id": "mp-1185638",
"created_at": "2022-09-04T14:41:05.821130Z",
"structure_string": "Mg149 Te1\n1.0\n13.773927 -7.952384 0.000000\n0.000000 15.904769 -0.000000\n-0.000000 -0.000000 15.573247\nMg Te\n149 1\ndirect\n0.797284 0.001482 -0.000000 Mg\n0.204198 0.001482 -0.000000 Mg\n0.400461 0.200231 -0.000000 Mg\n0.799769 0.200231 -0.000000 Mg\n0.600312 0.200625 -0.000000 Mg\n0.204198 0.202716 -0.000000 Mg\n0.998518 0.202715 -0.000000 Mg\n0.199644 0.399288 -0.000000 Mg\n0.799375 0.399687 -0.000000 Mg\n0.600312 0.399688 -0.000000 Mg\n0.000336 0.401362 -0.000000 Mg\n0.401026 0.401362 -0.000000 Mg\n0.598638 0.598973 -0.000000 Mg\n0.000336 0.598974 -0.000000 Mg\n0.799769 0.599539 -0.000000 Mg\n0.399704 0.600296 -0.000000 Mg\n0.200592 0.600296 -0.000000 Mg\n0.797284 0.795802 -0.000000 Mg\n0.998518 0.795803 -0.000000 Mg\n0.399704 0.799408 -0.000000 Mg\n0.199644 0.800356 -0.000000 Mg\n0.600713 0.800356 -0.000000 Mg\n0.598638 0.999664 -0.000000 Mg\n0.401026 0.999665 -0.000000 Mg\n0.666666 0.333333 0.166238 Mg\n0.666678 0.133374 0.166205 Mg\n0.466697 0.133374 0.166205 Mg\n0.466697 0.333322 0.166205 Mg\n0.866626 0.333322 0.166205 Mg\n0.666678 0.533303 0.166205 Mg\n0.866626 0.533304 0.166205 Mg\n0.266593 0.533186 0.166341 Mg\n0.466813 0.733407 0.166341 Mg\n0.266593 0.733407 0.166341 Mg\n0.266672 0.332963 0.166285 Mg\n0.066291 0.332964 0.166285 Mg\n0.066291 0.733327 0.166285 Mg\n0.667036 0.733327 0.166285 Mg\n0.667036 0.933708 0.166285 Mg\n0.266672 0.933709 0.166285 Mg\n0.466534 0.533467 0.166552 Mg\n0.066932 0.533467 0.166552 Mg\n0.466534 0.933068 0.166552 Mg\n0.266872 0.133436 0.167252 Mg\n0.866564 0.133437 0.167252 Mg\n0.866564 0.733128 0.167252 Mg\n0.067185 0.134369 0.169660 Mg\n0.067185 0.932816 0.169660 Mg\n0.865631 0.932816 0.169660 Mg\n-0.000000 0.000000 0.332676 Mg\n0.199813 0.399624 0.332679 Mg\n0.199813 0.800188 0.332679 Mg\n0.600376 0.800188 0.332679 Mg\n0.800011 0.199989 0.332895 Mg\n0.399977 0.199989 0.332895 Mg\n0.800011 0.600023 0.332895 Mg\n0.600222 0.200446 0.332907 Mg\n0.600222 0.399777 0.332907 Mg\n0.799554 0.399777 0.332907 Mg\n0.200322 0.600162 0.333005 Mg\n0.399838 0.600162 0.333005 Mg\n0.399838 0.799678 0.333005 Mg\n0.399995 -0.000014 0.333303 Mg\n0.599991 -0.000014 0.333303 Mg\n0.399995 0.400009 0.333303 Mg\n0.000014 0.400009 0.333303 Mg\n0.599991 0.600005 0.333303 Mg\n0.000014 0.600005 0.333303 Mg\n0.799854 0.000105 0.334386 Mg\n0.200252 0.000106 0.334386 Mg\n0.200252 0.200146 0.334386 Mg\n0.999894 0.200146 0.334386 Mg\n0.999894 0.799748 0.334386 Mg\n0.799854 0.799748 0.334386 Mg\n0.066495 0.132990 0.500000 Mg\n0.666532 0.133207 0.500000 Mg\n0.466677 0.133208 0.500000 Mg\n0.266895 0.133447 0.500000 Mg\n0.866552 0.133447 0.500000 Mg\n0.666666 0.333333 0.500000 Mg\n0.866792 0.333468 0.500000 Mg\n0.466677 0.333468 0.500000 Mg\n0.066845 0.333441 0.500000 Mg\n0.266597 0.333441 0.500000 Mg\n0.866792 0.533323 0.500000 Mg\n0.666532 0.533323 0.500000 Mg\n0.466621 0.533379 0.500000 Mg\n0.066756 0.533379 0.500000 Mg\n0.266643 0.533286 0.500000 Mg\n0.866552 0.733104 0.500000 Mg\n0.466714 0.733357 0.500000 Mg\n0.266643 0.733357 0.500000 Mg\n0.666560 0.733403 0.500000 Mg\n0.066845 0.733403 0.500000 Mg\n0.466621 0.933243 0.500000 Mg\n0.666560 0.933156 0.500000 Mg\n0.266597 0.933156 0.500000 Mg\n0.867011 0.933506 0.500000 Mg\n0.066495 0.933506 0.500000 Mg\n0.799854 0.000105 0.665614 Mg\n0.200252 0.000106 0.665614 Mg\n0.200252 0.200146 0.665614 Mg\n0.999894 0.200146 0.665614 Mg\n0.999894 0.799748 0.665614 Mg\n0.799854 0.799748 0.665614 Mg\n0.399995 -0.000014 0.666696 Mg\n0.599991 -0.000014 0.666696 Mg\n0.399995 0.400009 0.666696 Mg\n0.000014 0.400009 0.666696 Mg\n0.599991 0.600005 0.666696 Mg\n0.000014 0.600005 0.666696 Mg\n0.200322 0.600162 0.666994 Mg\n0.399838 0.600162 0.666994 Mg\n0.399838 0.799678 0.666994 Mg\n0.600222 0.200446 0.667093 Mg\n0.600222 0.399777 0.667093 Mg\n0.799554 0.399777 0.667093 Mg\n0.800011 0.199989 0.667105 Mg\n0.399977 0.199989 0.667105 Mg\n0.800011 0.600023 0.667105 Mg\n0.199813 0.399624 0.667321 Mg\n0.199813 0.800188 0.667321 Mg\n0.600376 0.800188 0.667321 Mg\n-0.000000 0.000000 0.667324 Mg\n0.067185 0.134369 0.830340 Mg\n0.067185 0.932816 0.830340 Mg\n0.865631 0.932816 0.830340 Mg\n0.266872 0.133436 0.832748 Mg\n0.866564 0.133437 0.832748 Mg\n0.866564 0.733128 0.832748 Mg\n0.466534 0.533467 0.833448 Mg\n0.066932 0.533467 0.833448 Mg\n0.466534 0.933068 0.833448 Mg\n0.266672 0.332963 0.833714 Mg\n0.066291 0.332964 0.833714 Mg\n0.066291 0.733327 0.833714 Mg\n0.667036 0.733327 0.833714 Mg\n0.667036 0.933708 0.833714 Mg\n0.266672 0.933709 0.833714 Mg\n0.266593 0.533186 0.833659 Mg\n0.466813 0.733407 0.833659 Mg\n0.266593 0.733407 0.833659 Mg\n0.666678 0.133374 0.833796 Mg\n0.466697 0.133374 0.833796 Mg\n0.466697 0.333322 0.833796 Mg\n0.866626 0.333322 0.833796 Mg\n0.666678 0.533303 0.833796 Mg\n0.866626 0.533304 0.833796 Mg\n0.666666 0.333333 0.833762 Mg\n-0.000000 0.000000 -0.000000 Te\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 1.824758671746656,
"density_atomic": 0.04396701124454312,
"volume": 3411.6487737978086,
"volume_molar": 13.696952759661203,
"formula_full": "Mg149 Te1",
"formula_reduced": "Mg149Te",
"formula_anonymous": "AB149",
"energy": -246.20480254,
"energy_per_atom": -1.6413653502666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.78280254,
"band_gap": 0.1577000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.950000Z",
"spacegroup": 187
},
{
"id": "mp-1017510",
"created_at": "2022-09-04T14:42:48.368226Z",
"structure_string": "Mg2 Te2\n1.0\n2.122228 -3.675806 0.000000\n2.122228 3.675806 0.000000\n0.000000 0.000000 6.863667\nMg Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 4.7110784798275915,
"density_atomic": 0.0373533165422243,
"volume": 107.0855380533182,
"volume_molar": 16.122104587935468,
"formula_full": "Mg2 Te2",
"formula_reduced": "MgTe",
"formula_anonymous": "AB",
"energy": -13.64246631,
"energy_per_atom": -3.4106165775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.79846631,
"band_gap": 0.8200000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.449000Z",
"spacegroup": 194
},
{
"id": "mp-2604",
"created_at": "2022-09-04T14:44:58.112083Z",
"structure_string": "Mg4 Te8\n1.0\n7.108897 0.000000 0.000000\n0.000000 7.108897 0.000000\n0.000000 0.000000 7.108897\nMg Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.386685 0.386685 0.386685 Te\n0.113315 0.613315 0.886685 Te\n0.886685 0.113315 0.613315 Te\n0.613315 0.886685 0.113315 Te\n0.613315 0.613315 0.613315 Te\n0.886685 0.386685 0.113315 Te\n0.113315 0.886685 0.386685 Te\n0.386685 0.113315 0.886685 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 5.1676370653038575,
"density_atomic": 0.0334021621952462,
"volume": 359.25818005002805,
"volume_molar": 18.029194412022438,
"formula_full": "Mg4 Te8",
"formula_reduced": "MgTe2",
"formula_anonymous": "AB2",
"energy": -41.86133835,
"energy_per_atom": -3.4884448624999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.48533835,
"band_gap": 1.4961000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.485000Z",
"spacegroup": 205
},
{
"id": "mp-1008786",
"created_at": "2022-09-04T14:43:08.093719Z",
"structure_string": "Mg1 Te1\n1.0\n0.000000 2.989566 2.989566\n2.989566 0.000000 2.989566\n2.989566 2.989566 0.000000\nMg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 4.720268834151547,
"density_atomic": 0.0374261852527898,
"volume": 53.43852135854314,
"volume_molar": 16.090714881370662,
"formula_full": "Mg1 Te1",
"formula_reduced": "MgTe",
"formula_anonymous": "AB",
"energy": -6.786017429999999,
"energy_per_atom": -3.3930087149999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.36401743,
"band_gap": 0.4271000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.166000Z",
"spacegroup": 225
},
{
"id": "mp-1185797",
"created_at": "2022-09-04T14:43:39.201597Z",
"structure_string": "Mg3 Te1\n1.0\n-2.139360 2.139360 5.282488\n2.139360 -2.139360 5.282488\n2.139360 2.139360 -5.282488\nMg Te\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 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Te"
],
"chemical_system": "Mg-Te",
"density": 3.4429420320231383,
"density_atomic": 0.04136125786605282,
"volume": 96.70885766950992,
"volume_molar": 14.55985884061486,
"formula_full": "Mg3 Te1",
"formula_reduced": "Mg3Te",
"formula_anonymous": "AB3",
"energy": -8.99158265,
"energy_per_atom": -2.2478956625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.56958265,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.331000Z",
"spacegroup": 139
}
]
}