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=-is_magnetic&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=12184",
"results": [
{
"id": "mp-1221285",
"created_at": "2022-09-04T14:39:10.572862Z",
"structure_string": "Pr8 In12 Cu36\n1.0\n5.182540 0.000000 0.000000\n0.000000 10.805826 0.000000\n0.000000 0.000000 17.103502\nPr In Cu\n8 12 36\ndirect\n0.500000 0.889153 0.744456 Pr\n0.500000 0.110847 0.255544 Pr\n0.000000 0.610847 0.244456 Pr\n0.000000 0.389153 0.755544 Pr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.576367 0.807712 In\n0.500000 0.423633 0.192288 In\n0.000000 0.923633 0.307712 In\n0.000000 0.076367 0.692288 In\n0.500000 0.805628 0.553520 In\n0.500000 0.194372 0.446480 In\n0.000000 0.694372 0.053520 In\n0.000000 0.305628 0.946480 In\n0.500000 0.797269 0.281435 In\n0.500000 0.202731 0.718565 In\n0.000000 0.702731 0.781435 In\n0.000000 0.297269 0.218565 In\n0.500000 0.659059 0.147753 Cu\n0.500000 0.340941 0.852247 Cu\n0.000000 0.840941 0.647753 Cu\n0.000000 0.159059 0.352247 Cu\n0.256464 0.632056 0.653477 Cu\n0.256464 0.367944 0.346523 Cu\n0.243536 0.867944 0.153477 Cu\n0.243536 0.132056 0.846523 Cu\n0.743536 0.367944 0.346523 Cu\n0.743536 0.632056 0.653477 Cu\n0.756464 0.132056 0.846523 Cu\n0.756464 0.867944 0.153477 Cu\n0.500000 0.953327 0.408920 Cu\n0.500000 0.046673 0.591080 Cu\n0.000000 0.546673 0.908920 Cu\n0.000000 0.453327 0.091080 Cu\n0.256100 0.756635 0.911922 Cu\n0.256100 0.243365 0.088078 Cu\n0.243900 0.743365 0.411922 Cu\n0.243900 0.256635 0.588078 Cu\n0.743900 0.243365 0.088078 Cu\n0.743900 0.756635 0.911922 Cu\n0.756100 0.256635 0.588078 Cu\n0.756100 0.743365 0.411922 Cu\n0.500000 0.566701 0.333518 Cu\n0.500000 0.433299 0.666482 Cu\n0.000000 0.933299 0.833518 Cu\n0.000000 0.066701 0.166482 Cu\n0.500000 0.809572 0.034368 Cu\n0.500000 0.190428 0.965632 Cu\n0.000000 0.690428 0.534368 Cu\n0.000000 0.309572 0.465632 Cu\n0.500000 0.958797 0.913756 Cu\n0.500000 0.041203 0.086244 Cu\n0.000000 0.541203 0.413756 Cu\n0.000000 0.458797 0.586244 Cu\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Pr",
"In",
"Cu"
],
"chemical_system": "Cu-In-Pr",
"density": 8.308960136958081,
"density_atomic": 0.05846586122824061,
"volume": 957.8239133669081,
"volume_molar": 10.300268624267082,
"formula_full": "Pr8 In12 Cu36",
"formula_reduced": "Pr2(InCu3)3",
"formula_anonymous": "A2B3C9",
"energy": -229.61252291,
"energy_per_atom": -4.100223623392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.61252291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.893000Z",
"spacegroup": 58
},
{
"id": "mp-1039674",
"created_at": "2022-09-04T14:39:14.196197Z",
"structure_string": "Rb1 Mg30 B1 O32\n1.0\n8.556619 0.000000 0.000000\n0.000000 8.556619 0.000000\n0.000000 0.000000 8.664274\nRb Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255261 0.255261 0.000000 Mg\n0.255261 0.744739 0.000000 Mg\n0.744739 0.255261 0.000000 Mg\n0.744739 0.744739 0.000000 Mg\n0.250074 0.250074 0.500000 Mg\n0.250074 0.749926 0.500000 Mg\n0.749926 0.250074 0.500000 Mg\n0.749926 0.749926 0.500000 Mg\n0.000000 0.252748 0.253435 Mg\n0.000000 0.747252 0.253435 Mg\n0.500000 0.255451 0.251549 Mg\n0.500000 0.744549 0.251549 Mg\n0.000000 0.252748 0.746565 Mg\n0.000000 0.747252 0.746565 Mg\n0.500000 0.255451 0.748451 Mg\n0.500000 0.744549 0.748451 Mg\n0.252748 0.000000 0.253435 Mg\n0.255451 0.500000 0.251549 Mg\n0.747252 0.000000 0.253435 Mg\n0.744549 0.500000 0.251549 Mg\n0.252748 0.000000 0.746565 Mg\n0.255451 0.500000 0.748451 Mg\n0.747252 0.000000 0.746565 Mg\n0.744549 0.500000 0.748451 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.278935 O\n0.000000 0.500000 0.249393 O\n0.500000 0.000000 0.249393 O\n0.500000 0.500000 0.257022 O\n0.000000 0.000000 0.721065 O\n0.000000 0.500000 0.750607 O\n0.500000 0.000000 0.750607 O\n0.500000 0.500000 0.742978 O\n0.250909 0.250909 0.247588 O\n0.250909 0.749091 0.247588 O\n0.749091 0.250909 0.247588 O\n0.749091 0.749091 0.247588 O\n0.250909 0.250909 0.752412 O\n0.250909 0.749091 0.752412 O\n0.749091 0.250909 0.752412 O\n0.749091 0.749091 0.752412 O\n0.000000 0.281724 0.000000 O\n0.000000 0.718276 0.000000 O\n0.500000 0.298733 0.000000 O\n0.500000 0.701267 0.000000 O\n0.000000 0.256761 0.500000 O\n0.000000 0.743239 0.500000 O\n0.500000 0.250933 0.500000 O\n0.500000 0.749067 0.500000 O\n0.281724 0.000000 0.000000 O\n0.298733 0.500000 0.000000 O\n0.718276 0.000000 0.000000 O\n0.701267 0.500000 0.000000 O\n0.256761 0.000000 0.500000 O\n0.250933 0.500000 0.500000 O\n0.743239 0.000000 0.500000 O\n0.749067 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O-Rb",
"density": 3.500877918734877,
"density_atomic": 0.10088890460476088,
"volume": 634.3611346631658,
"volume_molar": 5.969081321273281,
"formula_full": "Rb1 Mg30 B1 O32",
"formula_reduced": "RbMg30BO32",
"formula_anonymous": "ABC30D32",
"energy": -397.13529799,
"energy_per_atom": -6.20523903109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.15129799,
"band_gap": 3.7001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.482000Z",
"spacegroup": 123
},
{
"id": "mp-10429",
"created_at": "2022-09-04T14:39:14.218673Z",
"structure_string": "La4 Y4 O12\n1.0\n5.915933 0.000000 0.000000\n0.000000 6.123557 0.000000\n0.000000 0.000000 8.610897\nLa Y O\n4 4 12\ndirect\n0.984148 0.452330 0.250000 La\n0.484148 0.047670 0.750000 La\n0.515852 0.952330 0.250000 La\n0.015852 0.547670 0.750000 La\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.691076 0.192975 0.070924 O\n0.191076 0.307025 0.929076 O\n0.808924 0.692975 0.429076 O\n0.308924 0.807025 0.570924 O\n0.308924 0.807025 0.929076 O\n0.808924 0.692975 0.070924 O\n0.191076 0.307025 0.570924 O\n0.691076 0.192975 0.429076 O\n0.132746 0.062728 0.250000 O\n0.632746 0.437272 0.750000 O\n0.367254 0.562728 0.250000 O\n0.867254 0.937272 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Y",
"O"
],
"chemical_system": "La-O-Y",
"density": 5.872769225450698,
"density_atomic": 0.0641142534508639,
"volume": 311.9431159769749,
"volume_molar": 9.392826767631739,
"formula_full": "La4 Y4 O12",
"formula_reduced": "LaYO3",
"formula_anonymous": "ABC3",
"energy": -182.65557611,
"energy_per_atom": -9.1327788055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.41157611,
"band_gap": 4.341600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.223000Z",
"spacegroup": 62
},
{
"id": "mp-30365",
"created_at": "2022-09-04T14:39:10.599560Z",
"structure_string": "Be4 Au4\n1.0\n4.723566 0.000000 0.000000\n0.000000 4.723566 0.000000\n0.000000 0.000000 4.723566\nBe Au\n4 4\ndirect\n0.153453 0.346547 0.653453 Be\n0.346547 0.653453 0.153453 Be\n0.653453 0.153453 0.346547 Be\n0.846547 0.846547 0.846547 Be\n0.844944 0.655056 0.344944 Au\n0.655056 0.344944 0.844944 Au\n0.344944 0.844944 0.655056 Au\n0.155056 0.155056 0.155056 Au\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Be",
"Au"
],
"chemical_system": "Au-Be",
"density": 12.98140039607364,
"density_atomic": 0.07590668464058326,
"volume": 105.39256243214747,
"volume_molar": 7.933610575293501,
"formula_full": "Be4 Au4",
"formula_reduced": "BeAu",
"formula_anonymous": "AB",
"energy": -29.14272077,
"energy_per_atom": -3.64284009625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.14272077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.696000Z",
"spacegroup": 198
},
{
"id": "mp-655141",
"created_at": "2022-09-04T14:39:14.231552Z",
"structure_string": "S18\n1.0\n7.240188 -12.540373 0.000000\n7.240188 12.540373 0.000000\n0.000000 0.000000 4.925908\nS\n18\ndirect\n0.202070 0.653034 0.642949 S\n0.274032 0.464548 0.324691 S\n0.190515 0.725968 0.324691 S\n0.535452 0.809485 0.324691 S\n0.120788 0.378923 0.336764 S\n0.346966 0.549036 0.642949 S\n0.650047 0.062383 0.194181 S\n0.450964 0.797930 0.642949 S\n0.536110 0.480660 0.074399 S\n0.937617 0.587664 0.194181 S\n0.258135 0.879212 0.336764 S\n0.519340 0.055450 0.074399 S\n0.412336 0.349953 0.194181 S\n0.944550 0.463890 0.074399 S\n0.621077 0.741865 0.336764 S\n0.827329 0.569158 0.441015 S\n0.430842 0.258170 0.441015 S\n0.741830 0.172671 0.441015 S\n",
"nsites": 18,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.0714607269981216,
"density_atomic": 0.02012314772812868,
"volume": 894.4922654838493,
"volume_molar": 29.92643517486128,
"formula_full": "S18",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -68.02454049,
"energy_per_atom": -3.7791411383333338,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.02454049,
"band_gap": 0.8323,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.552000Z",
"spacegroup": 143
},
{
"id": "mp-1184344",
"created_at": "2022-09-04T14:39:10.608334Z",
"structure_string": "Ga3 Pb1\n1.0\n0.000000 3.602232 3.602232\n3.602232 0.000000 3.602232\n3.602232 3.602232 0.000000\nGa Pb\n3 1\ndirect\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ga",
"Pb"
],
"chemical_system": "Ga-Pb",
"density": 7.395753870995987,
"density_atomic": 0.042787307271044864,
"volume": 93.48566794963726,
"volume_molar": 14.074596285883405,
"formula_full": "Ga3 Pb1",
"formula_reduced": "Ga3Pb",
"formula_anonymous": "AB3",
"energy": -12.42513276,
"energy_per_atom": -3.10628319,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42513276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.606000Z",
"spacegroup": 225
},
{
"id": "mp-776782",
"created_at": "2022-09-04T14:39:10.596685Z",
"structure_string": "Ba24 Y4 I60\n1.0\n8.636689 8.354691 0.000000\n-8.636689 8.354691 0.000000\n0.000000 0.027543 34.384851\nBa Y I\n24 4 60\ndirect\n0.005195 0.026609 0.616126 Ba\n0.026609 0.005195 0.116126 Ba\n0.944631 0.454082 0.635125 Ba\n0.181853 0.248770 0.742537 Ba\n0.454082 0.944631 0.135125 Ba\n0.248770 0.181853 0.242537 Ba\n0.436222 0.079822 0.629166 Ba\n0.224226 0.321246 0.523410 Ba\n0.079822 0.436222 0.129166 Ba\n0.321246 0.224226 0.023410 Ba\n0.393757 0.542201 0.642716 Ba\n0.542201 0.393757 0.142716 Ba\n0.457799 0.606243 0.857284 Ba\n0.606243 0.457799 0.357284 Ba\n0.678754 0.775774 0.976590 Ba\n0.920178 0.563778 0.870834 Ba\n0.775774 0.678754 0.476590 Ba\n0.563778 0.920178 0.370834 Ba\n0.751230 0.818147 0.757463 Ba\n0.545918 0.055369 0.864875 Ba\n0.818147 0.751230 0.257463 Ba\n0.055369 0.545918 0.364875 Ba\n0.973391 0.994805 0.883874 Ba\n0.994805 0.973391 0.383874 Ba\n0.252358 0.292945 0.886890 Y\n0.292945 0.252358 0.386890 Y\n0.707055 0.747642 0.613110 Y\n0.747642 0.707055 0.113110 Y\n0.177834 0.101525 0.945752 I\n0.101525 0.177834 0.445752 I\n0.215917 0.089850 0.828432 I\n0.243165 0.042837 0.556555 I\n0.089850 0.215917 0.328432 I\n0.042837 0.243165 0.056555 I\n0.469320 0.240631 0.936485 I\n0.154808 0.512260 0.702471 I\n0.240631 0.469320 0.436485 I\n0.707985 0.013417 0.612682 I\n0.512260 0.154808 0.202471 I\n0.458366 0.319262 0.828274 I\n0.013417 0.707985 0.112682 I\n0.169689 0.558814 0.578797 I\n0.434499 0.292003 0.698812 I\n0.264065 0.493612 0.938345 I\n0.740307 0.038788 0.938911 I\n0.997432 0.788949 0.812616 I\n0.319262 0.458366 0.328274 I\n0.558814 0.169689 0.078797 I\n0.292003 0.434499 0.198812 I\n0.493612 0.264065 0.438345 I\n0.038788 0.740307 0.438911 I\n0.788949 0.997432 0.312616 I\n0.187739 0.479361 0.823273 I\n0.463675 0.334155 0.577570 I\n0.787963 0.069519 0.808211 I\n0.479361 0.187739 0.323273 I\n0.334155 0.463675 0.077570 I\n0.069519 0.787963 0.308211 I\n0.930481 0.212037 0.691789 I\n0.665845 0.536325 0.922430 I\n0.520639 0.812261 0.676727 I\n0.212037 0.930481 0.191789 I\n0.536325 0.665845 0.422430 I\n0.812261 0.520639 0.176727 I\n0.211051 0.002568 0.687384 I\n0.961212 0.259693 0.561089 I\n0.506388 0.735935 0.561655 I\n0.707997 0.565501 0.801188 I\n0.441186 0.830311 0.921203 I\n0.680738 0.541634 0.671726 I\n0.002568 0.211051 0.187384 I\n0.259693 0.961212 0.061089 I\n0.735935 0.506388 0.061655 I\n0.565501 0.707997 0.301188 I\n0.830311 0.441186 0.421203 I\n0.986583 0.292015 0.887318 I\n0.541634 0.680738 0.171726 I\n0.487740 0.845192 0.797529 I\n0.292015 0.986583 0.387318 I\n0.759369 0.530680 0.563515 I\n0.845192 0.487740 0.297529 I\n0.530680 0.759369 0.063515 I\n0.957163 0.756835 0.943445 I\n0.910150 0.784083 0.671568 I\n0.756835 0.957163 0.443445 I\n0.784083 0.910150 0.171568 I\n0.898475 0.822166 0.554248 I\n0.822166 0.898475 0.054248 I\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Y",
"I"
],
"chemical_system": "Ba-I-Y",
"density": 3.7699361109774654,
"density_atomic": 0.017734047051323552,
"volume": 4962.206299854846,
"volume_molar": 33.9580736566871,
"formula_full": "Ba24 Y4 I60",
"formula_reduced": "Ba6YI15",
"formula_anonymous": "AB6C15",
"energy": -333.98313367000003,
"energy_per_atom": -3.7952628826136365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.24313367,
"band_gap": 2.955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.101000Z",
"spacegroup": 15
},
{
"id": "mp-4624",
"created_at": "2022-09-04T14:39:10.604423Z",
"structure_string": "Ta2 B2 O8\n1.0\n-3.141149 3.141149 2.763385\n3.141149 -3.141149 2.763385\n3.141149 3.141149 -2.763385\nTa B O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.250000 0.750000 0.500000 Ta\n0.500000 0.500000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.324213 0.146310 0.822097 O\n0.752116 0.074213 0.677903 O\n0.497884 0.675787 0.822097 O\n0.925787 0.603690 0.677903 O\n0.925787 0.247884 0.322097 O\n0.853690 0.675787 0.177903 O\n0.324213 0.502116 0.177903 O\n0.396310 0.074213 0.322097 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"B",
"O"
],
"chemical_system": "B-O-Ta",
"density": 7.788023921778603,
"density_atomic": 0.11002788976937548,
"volume": 109.06325682654335,
"volume_molar": 5.473285702945626,
"formula_full": "Ta2 B2 O8",
"formula_reduced": "TaBO4",
"formula_anonymous": "ABC4",
"energy": -114.40248355,
"energy_per_atom": -9.533540295833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.90648355,
"band_gap": 3.1837000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010047,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.933000Z",
"spacegroup": 141
},
{
"id": "mp-540962",
"created_at": "2022-09-04T14:39:10.611867Z",
"structure_string": "K2 La2 P8 O24\n1.0\n8.655124 0.000000 0.000000\n0.000000 7.408108 0.000000\n0.000000 0.284944 8.185866\nK La P O\n2 2 8 24\ndirect\n0.055301 0.272926 0.281289 K\n0.555301 0.727074 0.718711 K\n0.248101 0.765497 0.242244 La\n0.748101 0.234503 0.757756 La\n0.323976 0.103745 0.892782 P\n0.823976 0.896255 0.107218 P\n0.124586 0.433891 0.900398 P\n0.624586 0.566109 0.099602 P\n0.495285 0.376414 0.394141 P\n0.995285 0.623586 0.605859 P\n0.100764 0.001847 0.619070 P\n0.600764 0.998153 0.380930 P\n0.482741 0.085182 0.822192 O\n0.982741 0.914818 0.177808 O\n0.277100 0.313535 0.868359 O\n0.777100 0.686465 0.131641 O\n0.203203 0.992445 0.783049 O\n0.703203 0.007555 0.216951 O\n0.001690 0.168418 0.612091 O\n0.501690 0.831582 0.387909 O\n0.484458 0.683135 0.075135 O\n0.984458 0.316865 0.924865 O\n0.158146 0.560311 0.035661 O\n0.658146 0.439689 0.964339 O\n0.200702 0.969947 0.472778 O\n0.700702 0.030053 0.527222 O\n0.988156 0.832142 0.656013 O\n0.488156 0.167858 0.343987 O\n0.128775 0.546091 0.728386 O\n0.628775 0.453909 0.271614 O\n0.342429 0.458932 0.348683 O\n0.842429 0.541068 0.651317 O\n0.293421 0.040000 0.066133 O\n0.793421 0.960000 0.933867 O\n0.054367 0.610366 0.434605 O\n0.554367 0.389634 0.565395 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"La",
"P",
"O"
],
"chemical_system": "K-La-O-P",
"density": 3.12511150884791,
"density_atomic": 0.06858944207930921,
"volume": 524.8621203008707,
"volume_molar": 8.77998213345527,
"formula_full": "K2 La2 P8 O24",
"formula_reduced": "KLa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.70184733,
"energy_per_atom": -7.769495759166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.21384733,
"band_gap": 4.8558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.754000Z",
"spacegroup": 4
},
{
"id": "mp-1348904",
"created_at": "2022-09-04T14:39:10.612470Z",
"structure_string": "Ta8 Cu8 O32\n1.0\n8.998453 0.000000 0.000000\n0.000000 6.502003 0.000000\n0.000000 0.374066 11.730661\nTa Cu O\n8 8 32\ndirect\n0.576320 0.910797 0.873850 Ta\n0.923680 0.910797 0.373850 Ta\n0.895319 0.392194 0.143593 Ta\n0.076320 0.089203 0.626150 Ta\n0.104681 0.607806 0.856407 Ta\n0.395319 0.607806 0.356407 Ta\n0.604681 0.392194 0.643593 Ta\n0.423680 0.089203 0.126150 Ta\n0.886442 0.178242 0.889985 Cu\n0.956470 0.627379 0.610319 Cu\n0.043530 0.372621 0.389681 Cu\n0.113558 0.821758 0.110015 Cu\n0.613558 0.178242 0.389985 Cu\n0.543530 0.627379 0.110319 Cu\n0.386442 0.821758 0.610015 Cu\n0.456470 0.372621 0.889681 Cu\n0.714484 0.930901 0.371878 O\n0.014763 0.361431 0.587436 O\n0.345500 0.811889 0.457699 O\n0.845500 0.188111 0.042301 O\n0.785516 0.930901 0.871878 O\n0.285516 0.069099 0.628122 O\n0.924664 0.899381 0.566876 O\n0.070476 0.542352 0.115169 O\n0.429524 0.542352 0.615169 O\n0.116119 0.722176 0.701891 O\n0.616119 0.277824 0.798109 O\n0.929524 0.457648 0.884831 O\n0.075336 0.100619 0.433124 O\n0.484683 0.118117 0.275454 O\n0.751275 0.580662 0.625625 O\n0.748725 0.580662 0.125625 O\n0.984683 0.881883 0.224546 O\n0.570476 0.457648 0.384831 O\n0.515317 0.881883 0.724546 O\n0.654500 0.188111 0.542301 O\n0.485237 0.361431 0.087436 O\n0.883881 0.277824 0.298109 O\n0.214484 0.069099 0.128122 O\n0.575336 0.899381 0.066876 O\n0.154500 0.811889 0.957699 O\n0.251275 0.419338 0.874375 O\n0.985237 0.638569 0.412564 O\n0.514763 0.638569 0.912564 O\n0.424664 0.100619 0.933124 O\n0.248725 0.419338 0.374375 O\n0.383881 0.722176 0.201891 O\n0.015317 0.118117 0.775454 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ta",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ta",
"density": 5.970968167956245,
"density_atomic": 0.06993647434283402,
"volume": 686.3371431150543,
"volume_molar": 8.610872676364838,
"formula_full": "Ta8 Cu8 O32",
"formula_reduced": "TaCuO4",
"formula_anonymous": "ABC4",
"energy": -385.68789443,
"energy_per_atom": -8.035164467291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.70389443,
"band_gap": 0.2219999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.099000Z",
"spacegroup": 14
},
{
"id": "mp-556040",
"created_at": "2022-09-04T14:39:10.628450Z",
"structure_string": "Ca8 S16 Cl16 O48\n1.0\n9.389647 0.000000 0.000000\n0.000000 10.446264 0.000000\n0.000000 0.000000 17.638126\nCa S Cl O\n8 16 16 48\ndirect\n0.639019 0.401947 0.371618 Ca\n0.860981 0.901947 0.628382 Ca\n0.639019 0.901947 0.128382 Ca\n0.139019 0.098053 0.371618 Ca\n0.360981 0.598053 0.628382 Ca\n0.139019 0.598053 0.128382 Ca\n0.860981 0.401947 0.871618 Ca\n0.360981 0.098053 0.871618 Ca\n0.031918 0.649603 0.746419 S\n0.221519 0.387210 0.969076 S\n0.968082 0.350397 0.253581 S\n0.468082 0.149603 0.253581 S\n0.278481 0.387210 0.469076 S\n0.221519 0.887210 0.530924 S\n0.968082 0.850397 0.246419 S\n0.468082 0.649603 0.246419 S\n0.031918 0.149603 0.753581 S\n0.778481 0.112790 0.469076 S\n0.721519 0.612790 0.530924 S\n0.278481 0.887210 0.030924 S\n0.531918 0.350397 0.753581 S\n0.531918 0.850397 0.746419 S\n0.721519 0.112790 0.969076 S\n0.778481 0.612790 0.030924 S\n0.858262 0.487766 0.583625 Cl\n0.380853 0.256979 0.167926 Cl\n0.358262 0.012234 0.583625 Cl\n0.619147 0.243021 0.667926 Cl\n0.880853 0.743021 0.332074 Cl\n0.619147 0.743021 0.832074 Cl\n0.119147 0.256979 0.667926 Cl\n0.119147 0.756979 0.832074 Cl\n0.880853 0.243021 0.167926 Cl\n0.141738 0.012234 0.083625 Cl\n0.641738 0.987766 0.416375 Cl\n0.858262 0.987766 0.916375 Cl\n0.141738 0.512234 0.416375 Cl\n0.358262 0.512234 0.916375 Cl\n0.641738 0.487766 0.083625 Cl\n0.380853 0.756979 0.332074 Cl\n0.785331 0.238867 0.958674 O\n0.562256 0.237446 0.293392 O\n0.956760 0.546734 0.784941 O\n0.280013 0.429843 0.548005 O\n0.085621 0.903761 0.569514 O\n0.719987 0.570157 0.451995 O\n0.543240 0.046734 0.215059 O\n0.914379 0.596239 0.069514 O\n0.085621 0.403761 0.930486 O\n0.847824 0.394221 0.298920 O\n0.285331 0.761133 0.541326 O\n0.543240 0.546734 0.284941 O\n0.780013 0.570157 0.951995 O\n0.414379 0.403761 0.430486 O\n0.956760 0.046734 0.715059 O\n0.562256 0.737446 0.206608 O\n0.585621 0.096239 0.930486 O\n0.152176 0.605779 0.701080 O\n0.043240 0.453266 0.215059 O\n0.714669 0.738867 0.041326 O\n0.152176 0.105779 0.798920 O\n0.285331 0.261133 0.958674 O\n0.347824 0.605779 0.201080 O\n0.785331 0.738867 0.541326 O\n0.914379 0.096239 0.430486 O\n0.437744 0.762554 0.706608 O\n0.062256 0.262554 0.293392 O\n0.414379 0.903761 0.069514 O\n0.219987 0.929843 0.451995 O\n0.437744 0.262554 0.793392 O\n0.219987 0.429843 0.048005 O\n0.585621 0.596239 0.569514 O\n0.714669 0.238867 0.458674 O\n0.280013 0.929843 0.951995 O\n0.456760 0.953266 0.784941 O\n0.214669 0.261133 0.458674 O\n0.652176 0.394221 0.798920 O\n0.062256 0.762554 0.206608 O\n0.043240 0.953266 0.284941 O\n0.719987 0.070157 0.048005 O\n0.214669 0.761133 0.041326 O\n0.652176 0.894221 0.701080 O\n0.937744 0.237446 0.793392 O\n0.937744 0.737446 0.706608 O\n0.847824 0.894221 0.201080 O\n0.456760 0.453266 0.715059 O\n0.780013 0.070157 0.548005 O\n0.347824 0.105779 0.298920 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ca",
"S",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-O-S",
"density": 2.081721170350627,
"density_atomic": 0.05086510774496774,
"volume": 1730.0661278694754,
"volume_molar": 11.839433802429705,
"formula_full": "Ca8 S16 Cl16 O48",
"formula_reduced": "CaS2(ClO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -531.34431582,
"energy_per_atom": -6.038003588863637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.54431582000007,
"band_gap": 4.6536,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002442,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.012000Z",
"spacegroup": 61
},
{
"id": "mp-1246442",
"created_at": "2022-09-04T14:39:14.252286Z",
"structure_string": "Mg14 Si2 N12\n1.0\n0.000000 -5.495801 0.000000\n-5.144829 -2.747901 -5.757085\n5.144829 -2.747901 -5.757085\nMg Si N\n14 2 12\ndirect\n0.281343 0.957887 0.042113 Mg\n0.718657 0.042113 0.957887 Mg\n0.218657 0.457887 0.542113 Mg\n0.781343 0.542113 0.457887 Mg\n0.725142 0.151125 0.608917 Mg\n0.514817 0.608917 0.151125 Mg\n0.774858 0.891083 0.348875 Mg\n0.985183 0.348875 0.891083 Mg\n0.274858 0.848875 0.391083 Mg\n0.485183 0.391083 0.848875 Mg\n0.225142 0.108917 0.651125 Mg\n0.014817 0.651125 0.108917 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.750000 0.250000 0.250000 Si\n0.250000 0.750000 0.750000 Si\n0.021732 0.066782 0.277173 N\n0.634313 0.277173 0.066782 N\n0.478268 0.222827 0.433218 N\n0.865687 0.433218 0.222827 N\n0.978268 0.933218 0.722827 N\n0.365687 0.722827 0.933218 N\n0.521732 0.777173 0.566782 N\n0.134313 0.566782 0.777173 N\n0.870839 0.344542 0.655458 N\n0.129161 0.655458 0.344542 N\n0.629161 0.844542 0.155458 N\n0.370839 0.155458 0.844542 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"N"
],
"chemical_system": "Mg-N-Si",
"density": 2.8793531021810943,
"density_atomic": 0.08600495059743458,
"volume": 325.5626543064976,
"volume_molar": 7.002086180117676,
"formula_full": "Mg14 Si2 N12",
"formula_reduced": "Mg7SiN6",
"formula_anonymous": "AB6C7",
"energy": -159.84792944,
"energy_per_atom": -5.708854622857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.51592944,
"band_gap": 1.5538999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048341,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.899000Z",
"spacegroup": 72
}
]
}