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=-band_gap&page=1726",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=1724",
"results": [
{
"id": "mp-1224501",
"created_at": "2022-09-04T14:45:30.857835Z",
"structure_string": "H16 N16\n1.0\n-0.029224 -0.025646 -4.172620\n2.174910 -7.067531 1.449481\n-10.654125 0.090688 -0.072373\nH N\n16 16\ndirect\n0.637650 0.145213 0.089051 H\n0.362350 0.854787 0.910949 H\n0.107317 0.024210 0.387415 H\n0.892683 0.975790 0.612585 H\n0.422520 0.054952 0.285748 H\n0.577480 0.945048 0.714252 H\n0.967409 0.274862 0.194886 H\n0.032591 0.725138 0.805114 H\n0.175919 0.623397 0.314549 H\n0.824081 0.376603 0.685451 H\n0.946852 0.644155 0.100599 H\n0.053148 0.355845 0.899401 H\n0.427822 0.535664 0.395228 H\n0.572178 0.464336 0.604772 H\n0.690603 0.780041 0.192098 H\n0.309397 0.219959 0.807902 H\n0.463635 0.562430 0.049287 N\n0.536365 0.437570 0.950713 N\n0.720578 0.647730 0.139331 N\n0.279422 0.352270 0.860669 N\n0.193156 0.523817 0.360132 N\n0.806844 0.476183 0.639868 N\n0.067343 0.057242 0.053202 N\n0.932657 0.942758 0.946798 N\n0.850929 0.144575 0.136052 N\n0.149071 0.855425 0.863948 N\n0.558917 0.006875 0.446509 N\n0.441082 0.993125 0.553491 N\n0.324076 0.987882 0.351587 N\n0.675924 0.012118 0.648413 N\n0.959748 0.527084 0.453070 N\n0.040252 0.472916 0.546930 N\n",
"nsites": 32,
"nelements": 2,
"elements": [
"H",
"N"
],
"chemical_system": "H-N",
"density": 1.2714555372111203,
"density_atomic": 0.10199224513958163,
"volume": 313.74934394479067,
"volume_molar": 5.904508476853698,
"formula_full": "H16 N16",
"formula_reduced": "HN",
"formula_anonymous": "AB",
"energy": -190.52838095,
"energy_per_atom": -5.9540119046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.75238095,
"band_gap": 2.8669,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022633,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.155000Z",
"spacegroup": 2
},
{
"id": "mp-1178034",
"created_at": "2022-09-04T14:39:38.712661Z",
"structure_string": "Li4 Cr2 C4 O12\n1.0\n0.000000 5.925400 8.318488\n2.656114 0.000000 8.318488\n2.656114 5.925400 0.000000\nLi Cr C O\n4 2 4 12\ndirect\n0.789115 0.045685 0.758941 Li\n0.204315 0.460885 0.843741 Li\n0.491059 0.843741 0.460885 Li\n0.406259 0.758941 0.045685 Li\n0.866908 0.133092 0.133092 Cr\n0.116908 0.383092 0.383092 Cr\n0.160898 0.634533 0.244777 C\n0.615467 0.089102 0.290208 C\n0.959792 0.244777 0.634533 C\n0.005223 0.290208 0.089102 C\n0.167835 0.775403 0.202889 O\n0.504648 0.303106 0.439890 O\n0.946894 0.745352 0.497645 O\n0.356879 0.377328 0.044962 O\n0.872672 0.893121 0.029170 O\n0.474597 0.082165 0.396126 O\n0.047111 0.396126 0.082165 O\n0.810110 0.497645 0.745352 O\n0.205038 0.029170 0.893121 O\n0.220830 0.044962 0.377328 O\n0.752355 0.439890 0.303106 O\n0.853874 0.202889 0.775403 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O",
"density": 2.3578171933484207,
"density_atomic": 0.08402023784580057,
"volume": 261.84167724418774,
"volume_molar": 7.167488350904489,
"formula_full": "Li4 Cr2 C4 O12",
"formula_reduced": "Li2Cr(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.52618248,
"energy_per_atom": -7.660281021818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.28418248,
"band_gap": 2.8669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996187,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.320000Z",
"spacegroup": 43
},
{
"id": "mp-3211",
"created_at": "2022-09-04T14:41:17.389543Z",
"structure_string": "Nd2 S1 O2\n1.0\n1.991404 -3.449212 0.000000\n1.991404 3.449212 0.000000\n0.000000 0.000000 6.849174\nNd S O\n2 1 2\ndirect\n0.666667 0.333333 0.719543 Nd\n0.333333 0.666667 0.280457 Nd\n0.000000 0.000000 0.000000 S\n0.333333 0.666667 0.629381 O\n0.666667 0.333333 0.370619 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nd",
"S",
"O"
],
"chemical_system": "Nd-O-S",
"density": 6.221851592150614,
"density_atomic": 0.053140121834130784,
"volume": 94.09086444338193,
"volume_molar": 11.332568598162501,
"formula_full": "Nd2 S1 O2",
"formula_reduced": "Nd2SO2",
"formula_anonymous": "AB2C2",
"energy": -40.82863347,
"energy_per_atom": -8.165726694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.95163347,
"band_gap": 2.8667,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.619000Z",
"spacegroup": 164
},
{
"id": "mp-770700",
"created_at": "2022-09-04T14:39:45.160583Z",
"structure_string": "Li4 Ti6 O14\n1.0\n3.794958 0.000000 0.000000\n0.000000 7.846332 0.000000\n0.000000 1.501048 9.208910\nLi Ti O\n4 6 14\ndirect\n0.250000 0.698213 0.414845 Li\n0.250000 0.490686 0.856662 Li\n0.750000 0.509314 0.143338 Li\n0.750000 0.301787 0.585155 Li\n0.750000 0.842625 0.975785 Ti\n0.750000 0.956305 0.278083 Ti\n0.750000 0.725321 0.668962 Ti\n0.250000 0.274679 0.331038 Ti\n0.250000 0.043695 0.721917 Ti\n0.250000 0.157375 0.024215 Ti\n0.250000 0.909452 0.948214 O\n0.250000 0.007627 0.249806 O\n0.750000 0.819037 0.452406 O\n0.250000 0.791566 0.674024 O\n0.750000 0.643597 0.899103 O\n0.750000 0.760180 0.170569 O\n0.750000 0.510974 0.652761 O\n0.250000 0.489026 0.347239 O\n0.250000 0.239820 0.829431 O\n0.250000 0.356403 0.100897 O\n0.750000 0.208434 0.325976 O\n0.250000 0.180963 0.547594 O\n0.750000 0.992373 0.750194 O\n0.750000 0.090548 0.051786 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.2637870518510677,
"density_atomic": 0.08752444367588794,
"volume": 274.2091122438262,
"volume_molar": 6.880524465029003,
"formula_full": "Li4 Ti6 O14",
"formula_reduced": "Li2Ti3O7",
"formula_anonymous": "A2B3C7",
"energy": -200.63712841,
"energy_per_atom": -8.359880350416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.01912841,
"band_gap": 2.8666,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.530000Z",
"spacegroup": 11
},
{
"id": "mp-17060",
"created_at": "2022-09-04T14:43:11.702937Z",
"structure_string": "Na8 Al8 Se16\n1.0\n5.412762 5.412223 0.000000\n-5.412762 5.412223 0.000000\n0.000000 2.723196 14.047410\nNa Al Se\n8 8 16\ndirect\n0.221417 0.846468 0.119247 Na\n0.153532 0.778583 0.380753 Na\n0.778583 0.153532 0.880753 Na\n0.846468 0.221417 0.619247 Na\n0.657598 0.780807 0.372736 Na\n0.219193 0.342402 0.127264 Na\n0.342402 0.219193 0.627264 Na\n0.780807 0.657598 0.872736 Na\n0.712341 0.090496 0.151818 Al\n0.909504 0.287659 0.348182 Al\n0.287659 0.909504 0.848182 Al\n0.090496 0.712341 0.651818 Al\n0.416344 0.287723 0.348339 Al\n0.712277 0.583656 0.151661 Al\n0.583656 0.712277 0.651661 Al\n0.287723 0.416344 0.848339 Al\n0.946020 0.053980 0.250000 Se\n0.053980 0.946020 0.750000 Se\n0.429671 0.570329 0.250000 Se\n0.570329 0.429671 0.750000 Se\n0.736998 0.862618 0.050119 Se\n0.137382 0.263002 0.449881 Se\n0.263002 0.137382 0.949881 Se\n0.862618 0.736998 0.550119 Se\n0.429603 0.054150 0.250139 Se\n0.945850 0.570397 0.249861 Se\n0.570397 0.945850 0.749861 Se\n0.054150 0.429603 0.750139 Se\n0.636361 0.260704 0.453630 Se\n0.739296 0.363639 0.046370 Se\n0.363639 0.739296 0.546370 Se\n0.260704 0.636361 0.953630 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Na",
"Al",
"Se"
],
"chemical_system": "Al-Na-Se",
"density": 3.3554791756951485,
"density_atomic": 0.038880255507233036,
"volume": 823.0398587284727,
"volume_molar": 15.488943376104304,
"formula_full": "Na8 Al8 Se16",
"formula_reduced": "NaAlSe2",
"formula_anonymous": "ABC2",
"energy": -136.99627245,
"energy_per_atom": -4.2811335140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.44427245,
"band_gap": 2.8666,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.291000Z",
"spacegroup": 15
},
{
"id": "mp-1517057",
"created_at": "2022-09-04T14:46:08.911519Z",
"structure_string": "K1 Sr1 Sm1 W1 O6\n1.0\n-0.000000 -4.247153 -4.247153\n4.247153 0.000000 -4.247153\n4.247153 -4.247153 0.000000\nK Sr Sm W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 W\n0.729975 0.270025 0.270025 O\n0.270025 0.729975 0.729975 O\n0.729975 0.270025 0.729975 O\n0.270025 0.729975 0.270025 O\n0.729975 0.729975 0.270025 O\n0.270025 0.270025 0.729975 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Sm",
"W",
"O"
],
"chemical_system": "K-O-Sm-Sr-W",
"density": 6.035511255503668,
"density_atomic": 0.0652643903128577,
"volume": 153.2229130167773,
"volume_molar": 9.227299498442694,
"formula_full": "K1 Sr1 Sm1 W1 O6",
"formula_reduced": "KSrSmWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.08301753,
"energy_per_atom": -7.908301753000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.52301753,
"band_gap": 2.8665000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.758000Z",
"spacegroup": 216
},
{
"id": "mp-705527",
"created_at": "2022-09-04T14:41:16.173633Z",
"structure_string": "Re8 H8 C32 O32\n1.0\n6.432683 7.270066 0.000000\n-6.432683 7.270066 0.000000\n0.000000 1.304040 13.536520\nRe H C O\n8 8 32 32\ndirect\n0.817765 0.389290 0.429366 Re\n0.610710 0.182235 0.070634 Re\n0.182235 0.610710 0.570634 Re\n0.389290 0.817765 0.929366 Re\n0.840368 0.714349 0.517305 Re\n0.285651 0.159632 0.982695 Re\n0.159632 0.285651 0.482695 Re\n0.714349 0.840368 0.017305 Re\n0.779321 0.550626 0.491994 H\n0.449374 0.220679 0.008006 H\n0.220679 0.449374 0.508006 H\n0.550626 0.779321 0.991994 H\n0.992722 0.395803 0.471967 H\n0.604197 0.007278 0.028033 H\n0.007278 0.604197 0.528033 H\n0.395803 0.992722 0.971967 H\n0.627649 0.438136 0.395042 C\n0.561864 0.372351 0.104958 C\n0.372351 0.561864 0.604958 C\n0.438136 0.627649 0.895042 C\n0.814555 0.205830 0.382821 C\n0.794170 0.185445 0.117179 C\n0.185445 0.794170 0.617179 C\n0.205830 0.814555 0.882821 C\n0.756695 0.318651 0.567089 C\n0.681349 0.243305 0.932911 C\n0.243305 0.681349 0.432911 C\n0.318651 0.756695 0.067089 C\n0.885270 0.462308 0.295973 C\n0.537692 0.114730 0.204027 C\n0.114730 0.537692 0.704027 C\n0.462308 0.885270 0.795973 C\n0.867868 0.894954 0.560019 C\n0.105046 0.132132 0.939981 C\n0.132132 0.105046 0.439981 C\n0.894954 0.867868 0.060019 C\n0.649275 0.781950 0.491020 C\n0.218050 0.350725 0.008980 C\n0.350725 0.218050 0.508980 C\n0.781950 0.649275 0.991020 C\n0.905870 0.770346 0.378602 C\n0.229654 0.094130 0.121398 C\n0.094130 0.229654 0.621398 C\n0.770346 0.905870 0.878602 C\n0.783489 0.650757 0.655693 C\n0.349243 0.216511 0.844307 C\n0.216511 0.349243 0.344307 C\n0.650757 0.783489 0.155693 C\n0.512766 0.468389 0.374822 O\n0.531611 0.487234 0.125178 O\n0.487234 0.531611 0.625178 O\n0.468389 0.512766 0.874822 O\n0.802371 0.096479 0.356366 O\n0.903521 0.197629 0.143634 O\n0.197629 0.903521 0.643634 O\n0.096479 0.802371 0.856366 O\n0.719142 0.278599 0.644875 O\n0.721401 0.280858 0.855125 O\n0.280858 0.721401 0.355125 O\n0.278599 0.719142 0.144875 O\n0.921130 0.504336 0.217568 O\n0.495664 0.078870 0.282432 O\n0.078870 0.495664 0.782432 O\n0.504336 0.921130 0.717568 O\n0.878114 0.005499 0.584654 O\n0.994501 0.121886 0.915346 O\n0.121886 0.994501 0.415346 O\n0.005499 0.878114 0.084654 O\n0.533716 0.820942 0.476282 O\n0.179058 0.466284 0.023718 O\n0.466284 0.179058 0.523718 O\n0.820942 0.533716 0.976282 O\n0.941391 0.804205 0.298585 O\n0.195795 0.058609 0.201415 O\n0.058609 0.195795 0.701415 O\n0.804205 0.941391 0.798585 O\n0.749599 0.616824 0.736167 O\n0.383176 0.250401 0.763833 O\n0.250401 0.383176 0.263833 O\n0.616824 0.749599 0.236167 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.1398829947825764,
"density_atomic": 0.06318623210214229,
"volume": 1266.0985999399013,
"volume_molar": 9.530779981096266,
"formula_full": "Re8 H8 C32 O32",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -652.82436366,
"energy_per_atom": -8.16030454575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.84036366,
"band_gap": 2.8664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.190000Z",
"spacegroup": 15
},
{
"id": "mp-1198652",
"created_at": "2022-09-04T14:41:06.608804Z",
"structure_string": "Te4 H72 C36 S24 N12 Cl4\n1.0\n9.454016 0.000000 0.000000\n0.000000 14.614235 0.000000\n0.000000 0.000000 15.633955\nTe H C S N Cl\n4 72 36 24 12 4\ndirect\n0.665759 0.997052 0.028344 Te\n0.334241 0.497052 0.971656 Te\n0.834241 0.497052 0.528344 Te\n0.165759 0.997052 0.471656 Te\n0.984195 0.668485 0.194253 H\n0.015805 0.168485 0.805747 H\n0.515805 0.168485 0.694253 H\n0.484195 0.668485 0.305747 H\n0.853288 0.748333 0.230754 H\n0.146712 0.248333 0.769246 H\n0.646712 0.248333 0.730754 H\n0.353288 0.748333 0.269246 H\n0.033398 0.757633 0.266129 H\n0.966602 0.257633 0.733871 H\n0.466602 0.257633 0.766129 H\n0.533398 0.757633 0.233871 H\n0.136119 0.767171 0.036200 H\n0.863881 0.267171 0.963800 H\n0.363881 0.267171 0.536200 H\n0.636119 0.767171 0.463800 H\n0.199581 0.852116 0.109357 H\n0.800419 0.352116 0.890643 H\n0.300419 0.352116 0.609357 H\n0.699581 0.852116 0.390643 H\n0.191976 0.734959 0.140634 H\n0.808024 0.234959 0.859366 H\n0.308024 0.234959 0.640634 H\n0.691976 0.734959 0.359366 H\n0.057398 0.119662 0.003580 H\n0.942602 0.619662 0.996420 H\n0.442602 0.619662 0.503580 H\n0.557398 0.119662 0.496420 H\n0.110026 0.216302 0.064975 H\n0.889974 0.716302 0.935025 H\n0.389974 0.716302 0.564975 H\n0.610026 0.216302 0.435025 H\n0.215694 0.182141 0.975779 H\n0.784306 0.682141 0.024221 H\n0.284306 0.682141 0.475779 H\n0.715694 0.182141 0.524221 H\n0.229162 0.035990 0.206952 H\n0.770838 0.535990 0.793048 H\n0.270838 0.535990 0.706952 H\n0.729162 0.035990 0.293048 H\n0.120449 0.135152 0.195986 H\n0.879551 0.635152 0.804014 H\n0.379551 0.635152 0.695986 H\n0.620449 0.135152 0.304014 H\n0.065225 0.030374 0.148393 H\n0.934775 0.530374 0.851607 H\n0.434775 0.530374 0.648393 H\n0.565225 0.030374 0.351607 H\n0.777327 0.932336 0.686012 H\n0.222673 0.432336 0.313988 H\n0.722673 0.432336 0.186012 H\n0.277327 0.932336 0.813988 H\n0.620551 0.999831 0.679416 H\n0.379449 0.499831 0.320584 H\n0.879449 0.499831 0.179416 H\n0.120551 0.999831 0.820584 H\n0.625681 0.888955 0.631392 H\n0.374319 0.388955 0.368608 H\n0.874319 0.388955 0.131392 H\n0.125681 0.888955 0.868608 H\n0.511273 0.788965 0.687710 H\n0.488727 0.288965 0.312290 H\n0.988727 0.288965 0.187710 H\n0.011273 0.788965 0.812290 H\n0.568526 0.745472 0.788537 H\n0.431474 0.245472 0.211463 H\n0.931474 0.245472 0.288537 H\n0.068526 0.745472 0.711463 H\n0.414751 0.815374 0.783004 H\n0.585249 0.315374 0.216996 H\n0.085249 0.315374 0.283004 H\n0.914751 0.815374 0.716996 H\n0.964115 0.740158 0.211971 C\n0.035885 0.240158 0.788029 C\n0.535885 0.240158 0.711971 C\n0.464115 0.740158 0.288029 C\n0.138617 0.788411 0.103587 C\n0.861383 0.288411 0.896413 C\n0.361383 0.288411 0.603587 C\n0.638617 0.788411 0.396413 C\n0.149562 0.157468 0.028270 C\n0.850438 0.657468 0.971730 C\n0.350438 0.657468 0.528270 C\n0.649562 0.157468 0.471730 C\n0.157806 0.072806 0.163950 C\n0.842194 0.572806 0.836050 C\n0.342194 0.572806 0.663950 C\n0.657806 0.072806 0.336050 C\n0.661141 0.929685 0.686004 C\n0.338859 0.429685 0.313996 C\n0.838859 0.429685 0.186004 C\n0.161141 0.929685 0.813996 C\n0.520663 0.804452 0.755842 C\n0.479337 0.304452 0.244158 C\n0.979337 0.304452 0.255842 C\n0.020663 0.804452 0.744158 C\n0.902988 0.859122 0.105412 C\n0.097012 0.359122 0.894588 C\n0.597012 0.359122 0.605412 C\n0.402988 0.859122 0.394588 C\n0.359199 0.066083 0.064137 C\n0.640801 0.566083 0.935863 C\n0.140801 0.566083 0.564137 C\n0.859199 0.066083 0.435863 C\n0.634230 0.923452 0.841508 C\n0.365770 0.423452 0.158492 C\n0.865770 0.423452 0.341508 C\n0.134230 0.923452 0.658492 C\n0.737230 0.873623 0.151142 S\n0.262770 0.373623 0.848858 S\n0.762770 0.373623 0.651142 S\n0.237230 0.873623 0.348858 S\n0.944378 0.921612 0.016263 S\n0.055622 0.421612 0.983737 S\n0.555622 0.421612 0.516263 S\n0.444378 0.921612 0.483737 S\n0.445589 0.990442 0.131960 S\n0.554411 0.490442 0.868040 S\n0.054411 0.490442 0.631960 S\n0.945589 0.990442 0.368040 S\n0.443374 0.096628 0.971272 S\n0.556626 0.596628 0.028728 S\n0.056626 0.596628 0.471272 S\n0.943374 0.096628 0.528728 S\n0.571408 0.865558 0.930908 S\n0.428592 0.365558 0.069092 S\n0.928592 0.365558 0.430908 S\n0.071408 0.865558 0.569092 S\n0.726392 0.023691 0.851645 S\n0.273608 0.523691 0.148355 S\n0.773608 0.523691 0.351645 S\n0.226392 0.023691 0.648355 S\n0.995660 0.799253 0.138846 N\n0.004340 0.299253 0.861154 N\n0.504340 0.299253 0.638846 N\n0.495660 0.799253 0.361154 N\n0.230904 0.098248 0.085059 N\n0.769096 0.598248 0.914941 N\n0.269096 0.598248 0.585059 N\n0.730904 0.098248 0.414941 N\n0.607733 0.886955 0.764394 N\n0.392267 0.386955 0.235606 N\n0.892267 0.386955 0.264394 N\n0.107733 0.886955 0.735606 N\n0.755495 0.145847 0.103221 Cl\n0.244505 0.645847 0.896779 Cl\n0.744505 0.645847 0.603221 Cl\n0.255495 0.145847 0.396779 Cl\n",
"nsites": 152,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Te",
"density": 1.6103946143478394,
"density_atomic": 0.07036915091455033,
"volume": 2160.0374315241415,
"volume_molar": 8.557927275991608,
"formula_full": "Te4 H72 C36 S24 N12 Cl4",
"formula_reduced": "TeH18C9S6N3Cl",
"formula_anonymous": "ABC3D6E9F18",
"energy": -830.82231021,
"energy_per_atom": -5.465936251381579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -810.27431021,
"band_gap": 2.8664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0927361,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.042000Z",
"spacegroup": 33
},
{
"id": "mp-714851",
"created_at": "2022-09-04T14:46:30.903440Z",
"structure_string": "B1 N1\n1.0\n0.000000 2.169916 3.022540\n1.257670 0.000000 3.022540\n1.257670 2.169916 0.000000\nB N\n1 1\ndirect\n0.979643 0.022163 0.016501 B\n0.668506 0.316493 0.667615 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"B",
"N"
],
"chemical_system": "B-N",
"density": 2.4980374883647456,
"density_atomic": 0.12123229295130557,
"volume": 16.49725457888786,
"volume_molar": 4.967439461380861,
"formula_full": "B1 N1",
"formula_reduced": "BN",
"formula_anonymous": "AB",
"energy": -17.742282420000002,
"energy_per_atom": -8.871141210000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.38128242,
"band_gap": 2.8663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.014000Z",
"spacegroup": 1
},
{
"id": "mp-1029510",
"created_at": "2022-09-04T14:41:24.775068Z",
"structure_string": "Sr6 B4 N8\n1.0\n3.714360 4.838002 0.000000\n-3.714360 4.838002 0.000000\n0.000000 0.196245 7.678914\nSr B N\n6 4 8\ndirect\n0.016046 0.235272 0.906472 Sr\n0.764728 0.983954 0.593528 Sr\n0.983954 0.764728 0.093528 Sr\n0.235272 0.016046 0.406472 Sr\n0.572113 0.427887 0.250000 Sr\n0.427887 0.572113 0.750000 Sr\n0.000276 0.456838 0.379275 B\n0.543162 0.999724 0.120725 B\n0.999724 0.543162 0.620725 B\n0.456838 0.000276 0.879275 B\n0.867053 0.393575 0.538480 N\n0.606425 0.132947 0.961520 N\n0.132947 0.606425 0.461520 N\n0.393575 0.867053 0.038480 N\n0.003249 0.377863 0.206832 N\n0.622137 0.996751 0.293168 N\n0.996751 0.622137 0.793168 N\n0.377863 0.003249 0.706832 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"B",
"N"
],
"chemical_system": "B-N-Sr",
"density": 4.09758146433614,
"density_atomic": 0.06522178318473432,
"volume": 275.9814148137711,
"volume_molar": 9.233327373069327,
"formula_full": "Sr6 B4 N8",
"formula_reduced": "Sr3(BN2)2",
"formula_anonymous": "A2B3C4",
"energy": -123.35502423,
"energy_per_atom": -6.853056901666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.46702423,
"band_gap": 2.8663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.563000Z",
"spacegroup": 15
},
{
"id": "mp-15740",
"created_at": "2022-09-04T14:39:08.174061Z",
"structure_string": "Sr4 Zn8 As8 O32\n1.0\n9.908130 0.000000 0.000000\n0.000000 8.743960 0.000000\n0.000000 0.299975 9.435859\nSr Zn As O\n4 8 8 32\ndirect\n0.916807 0.250039 0.615124 Sr\n0.416807 0.749961 0.884876 Sr\n0.083193 0.749961 0.384876 Sr\n0.583193 0.250039 0.115124 Sr\n0.686062 0.577637 0.450407 Zn\n0.186062 0.422363 0.049593 Zn\n0.313938 0.422363 0.549593 Zn\n0.813938 0.577637 0.950407 Zn\n0.926380 0.074005 0.220668 Zn\n0.426380 0.925995 0.279332 Zn\n0.073620 0.925995 0.779332 Zn\n0.573620 0.074005 0.720668 Zn\n0.416544 0.558353 0.250433 As\n0.916544 0.441647 0.249567 As\n0.583456 0.441647 0.749567 As\n0.083456 0.558353 0.750433 As\n0.204067 0.049228 0.062901 As\n0.704067 0.950772 0.437099 As\n0.795933 0.950772 0.937099 As\n0.295933 0.049228 0.562901 As\n0.430921 0.736734 0.167411 O\n0.930921 0.263266 0.332589 O\n0.569079 0.263266 0.832589 O\n0.069079 0.736734 0.667411 O\n0.633205 0.783430 0.499154 O\n0.133205 0.216570 0.000846 O\n0.366795 0.216570 0.500846 O\n0.866795 0.783430 0.999154 O\n0.701602 0.431216 0.616976 O\n0.201602 0.568784 0.883024 O\n0.298398 0.568784 0.383024 O\n0.798398 0.431216 0.116976 O\n0.706992 0.084345 0.567856 O\n0.206992 0.915655 0.932144 O\n0.293008 0.915655 0.432144 O\n0.793008 0.084345 0.067856 O\n0.875180 0.564570 0.382726 O\n0.375180 0.435430 0.117274 O\n0.124820 0.435430 0.617274 O\n0.624820 0.564570 0.882726 O\n0.897181 0.025768 0.802361 O\n0.397181 0.974232 0.697639 O\n0.102819 0.974232 0.197639 O\n0.602819 0.025768 0.302361 O\n0.934948 0.479707 0.812358 O\n0.434948 0.520293 0.687642 O\n0.065052 0.520293 0.187642 O\n0.565052 0.479707 0.312358 O\n0.631536 0.930268 0.880444 O\n0.131536 0.069732 0.619556 O\n0.368464 0.069732 0.119556 O\n0.868464 0.930268 0.380444 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Sr-Zn",
"density": 4.032286771223366,
"density_atomic": 0.06360950891116347,
"volume": 817.4878393201052,
"volume_molar": 9.467359303796032,
"formula_full": "Sr4 Zn8 As8 O32",
"formula_reduced": "SrZn2(AsO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -323.25474667,
"energy_per_atom": -6.216437435961538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.27074667,
"band_gap": 2.8662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0041438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.553000Z",
"spacegroup": 14
},
{
"id": "mp-768450",
"created_at": "2022-09-04T14:39:17.827917Z",
"structure_string": "Tm6 Sb10 O24\n1.0\n-5.402606 5.402606 5.402606\n5.402606 -5.402606 5.402606\n5.402606 5.402606 -5.402606\nTm Sb O\n6 10 24\ndirect\n0.750000 0.250000 0.500000 Tm\n0.750000 0.500000 0.250000 Tm\n0.500000 0.250000 0.750000 Tm\n0.500000 0.750000 0.250000 Tm\n0.250000 0.750000 0.500000 Tm\n0.250000 0.500000 0.750000 Tm\n0.518034 0.000000 0.000000 Sb\n0.283901 0.000000 0.283901 Sb\n0.283901 0.283901 0.000000 Sb\n0.716099 0.000000 0.716099 Sb\n0.716099 0.716099 0.000000 Sb\n0.000000 0.518034 0.000000 Sb\n0.000000 0.000000 0.518034 Sb\n0.481966 0.481966 0.481966 Sb\n0.000000 0.283901 0.283901 Sb\n0.000000 0.716099 0.716099 Sb\n0.481520 0.000000 0.202847 O\n0.481520 0.202847 0.000000 O\n0.702828 0.499422 0.000000 O\n0.702828 0.000000 0.499422 O\n0.796593 0.297172 0.297172 O\n0.500578 0.500578 0.203407 O\n0.500578 0.203407 0.500578 O\n0.499422 0.702828 0.000000 O\n0.499422 0.000000 0.702828 O\n0.721326 0.518480 0.518480 O\n0.797153 0.278674 0.797153 O\n0.797153 0.797153 0.278674 O\n0.202847 0.481520 0.000000 O\n0.202847 0.000000 0.481520 O\n0.518480 0.721326 0.518480 O\n0.518480 0.518480 0.721326 O\n0.000000 0.481520 0.202847 O\n0.000000 0.202847 0.481520 O\n0.297172 0.796593 0.297172 O\n0.297172 0.297172 0.796593 O\n0.203407 0.500578 0.500578 O\n0.000000 0.702828 0.499422 O\n0.000000 0.499422 0.702828 O\n0.278674 0.797153 0.797153 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tm",
"Sb",
"O"
],
"chemical_system": "O-Sb-Tm",
"density": 6.884661723896084,
"density_atomic": 0.06341472453848251,
"volume": 630.7683316628845,
"volume_molar": 9.496439200560639,
"formula_full": "Tm6 Sb10 O24",
"formula_reduced": "Tm3Sb5O12",
"formula_anonymous": "A3B5C12",
"energy": -294.21369745,
"energy_per_atom": -7.35534243625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.72569745,
"band_gap": 2.8661,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.245000Z",
"spacegroup": 217
}
]
}