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=144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=142",
"results": [
{
"id": "mp-1014212",
"created_at": "2022-09-04T14:40:19.364987Z",
"structure_string": "Si1\n1.0\n-1.545834 1.545834 1.545834\n1.545834 -1.545834 1.545834\n1.545834 1.545834 -1.545834\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.156332160571929,
"density_atomic": 0.06767861196292675,
"volume": 14.775716744128614,
"volume_molar": 8.898144606303141,
"formula_full": "Si1",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -4.89982253,
"energy_per_atom": -4.89982253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.89982253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.452000Z",
"spacegroup": 229
},
{
"id": "mp-1204046",
"created_at": "2022-09-04T14:46:37.044632Z",
"structure_string": "Si106\n1.0\n10.177411 0.000000 0.000000\n0.000000 10.177411 0.000000\n0.000000 0.000000 24.227295\nSi\n106\ndirect\n0.184245 0.316753 0.971264 Si\n0.815755 0.683247 0.971264 Si\n0.684245 0.816753 0.528736 Si\n0.315755 0.183247 0.528736 Si\n0.815755 0.316753 0.971264 Si\n0.184245 0.683247 0.971264 Si\n0.315755 0.816753 0.528736 Si\n0.684245 0.183247 0.528736 Si\n0.683247 0.184245 0.028736 Si\n0.316753 0.815755 0.028736 Si\n0.183247 0.684245 0.471264 Si\n0.816753 0.315755 0.471264 Si\n0.316753 0.184245 0.028736 Si\n0.683247 0.815755 0.028736 Si\n0.816753 0.684245 0.471264 Si\n0.183247 0.315755 0.471264 Si\n0.377933 0.294178 0.111379 Si\n0.622067 0.705822 0.111379 Si\n0.877933 0.794178 0.388621 Si\n0.122067 0.205822 0.388621 Si\n0.622067 0.294178 0.111379 Si\n0.377933 0.705822 0.111379 Si\n0.122067 0.794178 0.388621 Si\n0.877933 0.205822 0.388621 Si\n0.705822 0.377933 0.888621 Si\n0.294178 0.622067 0.888621 Si\n0.205822 0.877933 0.611379 Si\n0.794178 0.122067 0.611379 Si\n0.294178 0.377933 0.888621 Si\n0.705822 0.622067 0.888621 Si\n0.794178 0.877933 0.611379 Si\n0.205822 0.122067 0.611379 Si\n0.254706 0.179656 0.183173 Si\n0.745294 0.820344 0.183173 Si\n0.754706 0.679656 0.316827 Si\n0.245294 0.320344 0.316827 Si\n0.745294 0.179656 0.183173 Si\n0.254706 0.820344 0.183173 Si\n0.245294 0.679656 0.316827 Si\n0.754706 0.320344 0.316827 Si\n0.820344 0.254706 0.816827 Si\n0.179656 0.745294 0.816827 Si\n0.320344 0.754706 0.683173 Si\n0.679656 0.245294 0.683173 Si\n0.179656 0.254706 0.816827 Si\n0.820344 0.745294 0.816827 Si\n0.679656 0.754706 0.683173 Si\n0.320344 0.245294 0.683173 Si\n0.117322 0.319529 0.234897 Si\n0.882678 0.680471 0.234897 Si\n0.617322 0.819529 0.265103 Si\n0.382678 0.180471 0.265103 Si\n0.882678 0.319529 0.234897 Si\n0.117322 0.680471 0.234897 Si\n0.382678 0.819529 0.265103 Si\n0.617322 0.180471 0.265103 Si\n0.680471 0.117322 0.765103 Si\n0.319529 0.882678 0.765103 Si\n0.180471 0.617322 0.734897 Si\n0.819529 0.382678 0.734897 Si\n0.319529 0.117322 0.765103 Si\n0.680471 0.882678 0.765103 Si\n0.819529 0.617322 0.734897 Si\n0.180471 0.382678 0.734897 Si\n0.189884 0.000000 0.053878 Si\n0.810116 0.000000 0.053878 Si\n0.689884 0.500000 0.446122 Si\n0.310116 0.500000 0.446122 Si\n0.000000 0.189884 0.946122 Si\n0.000000 0.810116 0.946122 Si\n0.500000 0.689884 0.553878 Si\n0.500000 0.310116 0.553878 Si\n0.129999 0.000000 0.147806 Si\n0.870001 0.000000 0.147806 Si\n0.629999 0.500000 0.352194 Si\n0.370001 0.500000 0.352194 Si\n0.000000 0.129999 0.852194 Si\n0.000000 0.870001 0.852194 Si\n0.500000 0.629999 0.647806 Si\n0.500000 0.370001 0.647806 Si\n0.119550 0.500000 0.024432 Si\n0.880450 0.500000 0.024432 Si\n0.619550 0.000000 0.475568 Si\n0.380450 0.000000 0.475568 Si\n0.500000 0.119550 0.975568 Si\n0.500000 0.880450 0.975568 Si\n0.000000 0.619550 0.524432 Si\n0.000000 0.380450 0.524432 Si\n0.264359 0.500000 0.103211 Si\n0.735641 0.500000 0.103211 Si\n0.764359 0.000000 0.396789 Si\n0.235641 0.000000 0.396789 Si\n0.500000 0.264359 0.896789 Si\n0.500000 0.735641 0.896789 Si\n0.000000 0.764359 0.603211 Si\n0.000000 0.235641 0.603211 Si\n0.116182 0.500000 0.176836 Si\n0.883818 0.500000 0.176836 Si\n0.616182 0.000000 0.323164 Si\n0.383818 0.000000 0.323164 Si\n0.500000 0.116182 0.823164 Si\n0.500000 0.883818 0.823164 Si\n0.000000 0.616182 0.676836 Si\n0.000000 0.383818 0.676836 Si\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 106,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9699607295619062,
"density_atomic": 0.04224023360521914,
"volume": 2509.4558186085123,
"volume_molar": 14.256883179869329,
"formula_full": "Si106",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -556.12185185,
"energy_per_atom": -5.2464325646226415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.12185185,
"band_gap": 0.1508000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1306774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.599000Z",
"spacegroup": 137
},
{
"id": "mp-1202745",
"created_at": "2022-09-04T14:39:33.915203Z",
"structure_string": "Si58\n1.0\n5.009220 -8.676223 0.000000\n5.009220 8.676223 0.000000\n0.000000 0.000000 16.116778\nSi\n58\ndirect\n0.620631 0.619603 0.204693 Si\n0.998972 0.379369 0.204693 Si\n0.380397 0.001028 0.204693 Si\n0.620631 0.001028 0.204693 Si\n0.380397 0.379369 0.204693 Si\n0.998972 0.619603 0.204693 Si\n0.379369 0.380397 0.795307 Si\n0.001028 0.620631 0.795307 Si\n0.619603 0.998972 0.795307 Si\n0.379369 0.998972 0.795307 Si\n0.619603 0.620631 0.795307 Si\n0.001028 0.380397 0.795307 Si\n0.755226 0.999351 0.326283 Si\n0.244125 0.244774 0.326283 Si\n0.000649 0.755875 0.326283 Si\n0.755226 0.755875 0.326283 Si\n0.000649 0.244774 0.326283 Si\n0.244125 0.999351 0.326283 Si\n0.244774 0.000649 0.673717 Si\n0.755875 0.755226 0.673717 Si\n0.999351 0.244125 0.673717 Si\n0.244774 0.244125 0.673717 Si\n0.999351 0.755226 0.673717 Si\n0.755875 0.000649 0.673717 Si\n0.578817 0.666466 0.441890 Si\n0.087649 0.421183 0.441890 Si\n0.333534 0.912351 0.441890 Si\n0.578817 0.912351 0.441890 Si\n0.333534 0.421183 0.441890 Si\n0.087649 0.666466 0.441890 Si\n0.421183 0.333534 0.558110 Si\n0.912351 0.578817 0.558110 Si\n0.666466 0.087649 0.558110 Si\n0.421183 0.087649 0.558110 Si\n0.666466 0.578817 0.558110 Si\n0.912351 0.333534 0.558110 Si\n0.733174 0.866587 0.000517 Si\n0.133413 0.266826 0.000517 Si\n0.133413 0.866587 0.000517 Si\n0.266826 0.133413 0.999483 Si\n0.866587 0.733174 0.999483 Si\n0.866587 0.133413 0.999483 Si\n0.582622 0.791311 0.878377 Si\n0.208689 0.417378 0.878377 Si\n0.208689 0.791311 0.878377 Si\n0.417378 0.208689 0.121623 Si\n0.791311 0.582622 0.121623 Si\n0.791311 0.208689 0.121623 Si\n0.582981 0.791491 0.123005 Si\n0.208509 0.417019 0.123005 Si\n0.208509 0.791491 0.123005 Si\n0.417019 0.208509 0.876995 Si\n0.791491 0.582981 0.876995 Si\n0.791491 0.208509 0.876995 Si\n0.333333 0.666667 0.072895 Si\n0.666667 0.333333 0.927105 Si\n0.333333 0.666667 0.928619 Si\n0.666667 0.333333 0.071381 Si\n",
"nsites": 58,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9308574835271186,
"density_atomic": 0.041401775141329304,
"volume": 1400.9061157887775,
"volume_molar": 14.545610035904959,
"formula_full": "Si58",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -306.3025404,
"energy_per_atom": -5.281078282758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.3025404,
"band_gap": 0.8932000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1897218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.666000Z",
"spacegroup": 164
},
{
"id": "mp-1001113",
"created_at": "2022-09-04T14:39:38.610851Z",
"structure_string": "Si4\n1.0\n1.631200 -4.716634 0.000000\n1.631200 4.716634 0.000000\n0.000000 0.000000 3.991753\nSi\n4\ndirect\n0.895850 0.104150 0.750000 Si\n0.624969 0.375031 0.750000 Si\n0.104150 0.895850 0.250000 Si\n0.375031 0.624969 0.250000 Si\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.0370937819433053,
"density_atomic": 0.06512188233253421,
"volume": 61.42328594825708,
"volume_molar": 9.247491848053356,
"formula_full": "Si4",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -19.74196027,
"energy_per_atom": -4.9354900675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.74196027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.698000Z",
"spacegroup": 63
},
{
"id": "mp-92",
"created_at": "2022-09-04T14:40:24.161915Z",
"structure_string": "Si2\n1.0\n-2.405543 2.405543 1.324897\n2.405543 -2.405543 1.324897\n2.405543 2.405543 -1.324897\nSi\n2\ndirect\n0.250000 0.750000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.0415355437459226,
"density_atomic": 0.0652171233458934,
"volume": 30.666792667204266,
"volume_molar": 9.233987104981997,
"formula_full": "Si2",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -10.26190468,
"energy_per_atom": -5.13095234,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.26190468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.301000Z",
"spacegroup": 141
},
{
"id": "mp-1079649",
"created_at": "2022-09-04T14:40:25.206403Z",
"structure_string": "Si8\n1.0\n2.577344 -4.375222 0.000000\n2.577344 4.375222 0.000000\n0.000000 0.000000 5.183067\nSi\n8\ndirect\n0.344380 0.344380 0.825870 Si\n0.655620 0.655620 0.174130 Si\n0.155620 0.155620 0.325870 Si\n0.844380 0.844380 0.674130 Si\n0.705715 0.294285 0.500000 Si\n0.205715 0.794285 0.000000 Si\n0.294285 0.705715 0.500000 Si\n0.794285 0.205715 0.000000 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.1917726110734614,
"density_atomic": 0.06843853214092535,
"volume": 116.89321424262552,
"volume_molar": 8.799342375724096,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -39.97924997,
"energy_per_atom": -4.99740624625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.97924997,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.062000Z",
"spacegroup": 64
},
{
"id": "mp-676011",
"created_at": "2022-09-04T14:47:08.974766Z",
"structure_string": "Si8\n1.0\n4.934894 0.000000 0.000000\n-2.219485 4.913732 0.000000\n-2.418904 -1.422197 6.562460\nSi\n8\ndirect\n0.712803 0.047647 0.840919 Si\n0.589842 0.100007 0.255310 Si\n0.461939 0.579635 0.673823 Si\n0.173705 0.267649 0.146928 Si\n0.233739 0.141020 0.760307 Si\n0.079059 0.554145 0.356122 Si\n0.729109 0.334653 0.593695 Si\n0.074661 0.990390 0.395186 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.344581212497035,
"density_atomic": 0.05027290982816036,
"volume": 159.13142937906494,
"volume_molar": 11.978898338259107,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -39.82626166,
"energy_per_atom": -4.9782827075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.82626166,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.290000Z",
"spacegroup": 1
},
{
"id": "mp-1245242",
"created_at": "2022-09-04T14:48:04.450509Z",
"structure_string": "Si100\n1.0\n12.341939 0.994215 -0.817928\n0.899458 12.602515 -1.089302\n-0.787931 -1.189985 12.529402\nSi\n100\ndirect\n0.107416 0.928974 0.489870 Si\n0.072505 0.430407 0.547681 Si\n0.341158 0.405417 0.697023 Si\n0.662738 0.341278 0.730780 Si\n0.226492 0.004496 0.397559 Si\n0.420641 0.062285 0.206205 Si\n0.894916 0.635448 0.781319 Si\n0.663330 0.027778 0.627054 Si\n0.215963 0.691336 0.715841 Si\n0.613196 0.378662 0.554788 Si\n0.782654 0.324374 0.476086 Si\n0.930085 0.027419 0.464230 Si\n0.699006 0.969713 0.933171 Si\n0.477748 0.829316 0.772232 Si\n0.328351 0.716184 0.031302 Si\n0.696677 0.106233 0.399520 Si\n0.340245 0.400367 0.492540 Si\n0.374052 0.277006 0.825458 Si\n0.516785 0.165047 0.122597 Si\n0.072205 0.517316 0.014687 Si\n0.419449 0.093607 0.766188 Si\n0.853204 0.996757 0.067812 Si\n0.887648 0.466321 0.471596 Si\n0.889603 0.771921 0.563253 Si\n0.261216 0.132018 0.563751 Si\n0.506447 0.759533 0.015805 Si\n0.843427 0.180338 0.900921 Si\n0.115094 0.008566 0.064220 Si\n0.961449 0.957982 0.243232 Si\n0.385509 0.528879 0.997367 Si\n0.056263 0.813488 0.665510 Si\n0.341765 0.741820 0.469641 Si\n0.571121 0.267866 0.853736 Si\n0.984251 0.689040 0.095358 Si\n0.968273 0.376741 0.021407 Si\n0.802645 0.193228 0.096174 Si\n0.147803 0.739057 0.435212 Si\n0.196422 0.781872 0.896819 Si\n0.669589 0.815942 0.805783 Si\n0.717191 0.584086 0.148461 Si\n0.553192 0.518478 0.305588 Si\n0.684879 0.179638 0.234514 Si\n0.417052 0.918640 0.944516 Si\n0.357844 0.848803 0.340932 Si\n0.508066 0.710832 0.202193 Si\n0.405439 0.882403 0.605558 Si\n0.951806 0.207756 0.453740 Si\n0.834374 0.761389 0.376539 Si\n0.886123 0.993439 0.793765 Si\n0.929383 0.317586 0.176044 Si\n0.653601 0.504943 0.851613 Si\n0.164433 0.389181 0.395819 Si\n0.504522 0.088014 0.398895 Si\n0.741165 0.660510 0.877460 Si\n0.464678 0.049285 0.574163 Si\n0.786408 0.716571 0.067981 Si\n0.942836 0.626338 0.259838 Si\n0.092812 0.255741 0.592127 Si\n0.258403 0.446107 0.070000 Si\n0.540901 0.901014 0.166576 Si\n0.719687 0.843680 0.639306 Si\n0.515546 0.062740 0.943501 Si\n0.012210 0.317212 0.753620 Si\n0.654222 0.323274 0.030777 Si\n0.837655 0.475811 0.273104 Si\n0.771342 0.441631 0.000159 Si\n0.045757 0.069242 0.897036 Si\n0.657744 0.697610 0.360195 Si\n0.286850 0.072437 0.043582 Si\n0.080117 0.790052 0.252336 Si\n0.414579 0.660380 0.720799 Si\n0.048272 0.251339 0.315213 Si\n0.039368 0.834241 0.003055 Si\n0.681851 0.097428 0.815299 Si\n0.550767 0.492932 0.114068 Si\n0.103597 0.067456 0.253843 Si\n0.546611 0.872090 0.351051 Si\n0.700505 0.370358 0.308783 Si\n0.398408 0.550265 0.411685 Si\n0.830793 0.615104 0.594262 Si\n0.261214 0.002393 0.686182 Si\n0.061426 0.002957 0.678078 Si\n0.041172 0.501194 0.822237 Si\n0.261890 0.738938 0.200704 Si\n0.488032 0.282258 0.425061 Si\n0.168285 0.517350 0.705303 Si\n0.646983 0.685675 0.544645 Si\n0.526144 0.569952 0.575418 Si\n0.801542 0.935216 0.325478 Si\n0.271455 0.256806 0.976874 Si\n0.454269 0.521195 0.826870 Si\n0.842092 0.247806 0.735560 Si\n0.116926 0.561621 0.341703 Si\n0.505165 0.327452 0.251099 Si\n0.266947 0.561162 0.245633 Si\n0.082786 0.247399 0.910318 Si\n0.844970 0.072198 0.628092 Si\n0.959503 0.812228 0.819492 Si\n0.725390 0.903252 0.138377 Si\n0.224011 0.956645 0.859563 Si\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.4350755585557375,
"density_atomic": 0.05221330501477975,
"volume": 1915.2206505926702,
"volume_molar": 11.533728344327839,
"formula_full": "Si100",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -510.84078139,
"energy_per_atom": -5.1084078139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.84078139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.758000Z",
"spacegroup": 1
},
{
"id": "mp-1056579",
"created_at": "2022-09-04T14:41:14.434353Z",
"structure_string": "Si1\n1.0\n-1.676685 1.676685 1.287674\n1.676685 -1.676685 1.287674\n1.676685 1.676685 -1.287674\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 3.2207897928434908,
"density_atomic": 0.06906072349638641,
"volume": 14.480010480230849,
"volume_molar": 8.720066131822538,
"formula_full": "Si1",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -4.93955162,
"energy_per_atom": -4.93955162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.93955162,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001013,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.336000Z",
"spacegroup": 139
},
{
"id": "mp-1196961",
"created_at": "2022-09-04T14:40:36.645744Z",
"structure_string": "Si40\n1.0\n5.110730 -8.852044 0.000000\n5.110730 8.852044 0.000000\n0.000000 0.000000 10.388793\nSi\n40\ndirect\n0.790608 0.581216 0.687595 Si\n0.209392 0.418784 0.687595 Si\n0.418784 0.209392 0.312405 Si\n0.581216 0.790608 0.312405 Si\n0.209392 0.418784 0.312405 Si\n0.790608 0.581216 0.312405 Si\n0.581216 0.790608 0.687595 Si\n0.418784 0.209392 0.687595 Si\n0.619845 0.000000 0.812697 Si\n0.380155 0.000000 0.812697 Si\n0.000000 0.380155 0.187303 Si\n0.000000 0.619845 0.187303 Si\n0.380155 0.000000 0.187303 Si\n0.619845 0.000000 0.187303 Si\n0.000000 0.619845 0.812697 Si\n0.000000 0.380155 0.812697 Si\n0.619845 0.619845 0.812697 Si\n0.380155 0.380155 0.812697 Si\n0.380155 0.380155 0.187303 Si\n0.619845 0.619845 0.187303 Si\n0.867683 0.132317 0.500000 Si\n0.132317 0.867683 0.500000 Si\n0.790608 0.209392 0.687595 Si\n0.209392 0.790608 0.687595 Si\n0.790608 0.209392 0.312405 Si\n0.209392 0.790608 0.312405 Si\n0.666667 0.333333 0.612256 Si\n0.333333 0.666667 0.612256 Si\n0.666667 0.333333 0.387744 Si\n0.333333 0.666667 0.387744 Si\n0.867683 0.735365 0.500000 Si\n0.132317 0.264635 0.500000 Si\n0.264635 0.132317 0.500000 Si\n0.735365 0.867683 0.500000 Si\n0.757790 0.757790 0.000000 Si\n0.242210 0.242210 0.000000 Si\n0.757790 0.000000 0.000000 Si\n0.242210 0.000000 0.000000 Si\n0.000000 0.242210 0.000000 Si\n0.000000 0.757790 0.000000 Si\n",
"nsites": 40,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 1.9845847893263202,
"density_atomic": 0.04255380518633533,
"volume": 939.9864436293609,
"volume_molar": 14.15182669006954,
"formula_full": "Si40",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -213.77103704,
"energy_per_atom": -5.344275926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.77103704,
"band_gap": 1.1285000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.449000Z",
"spacegroup": 191
},
{
"id": "mp-1079297",
"created_at": "2022-09-04T14:40:35.520760Z",
"structure_string": "Si8\n1.0\n1.935870 6.943881 0.000000\n-1.935870 6.943881 0.000000\n0.000000 0.754585 6.315979\nSi\n8\ndirect\n0.944277 0.944277 0.873929 Si\n0.055723 0.055723 0.126071 Si\n0.440783 0.440783 0.653716 Si\n0.559217 0.559217 0.346284 Si\n0.787043 0.787043 0.057071 Si\n0.212957 0.212957 0.942929 Si\n0.272750 0.272750 0.585727 Si\n0.727250 0.727250 0.414273 Si\n",
"nsites": 8,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.1972127584577765,
"density_atomic": 0.047113010328010116,
"volume": 169.80447533075076,
"volume_molar": 12.782330651496608,
"formula_full": "Si8",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -42.80716867,
"energy_per_atom": -5.35089608375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.80716867,
"band_gap": 0.2735000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.144000Z",
"spacegroup": 12
},
{
"id": "mp-149",
"created_at": "2022-09-04T14:43:49.600359Z",
"structure_string": "Si2\n1.0\n0.000000 2.734364 2.734364\n2.734364 0.000000 2.734364\n2.734364 2.734364 0.000000\nSi\n2\ndirect\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Si\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.2811942835376744,
"density_atomic": 0.048913756497547395,
"volume": 40.88829284866483,
"volume_molar": 12.31175274853805,
"formula_full": "Si2",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -10.85062804,
"energy_per_atom": -5.42531402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.85062804,
"band_gap": 0.6105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.691000Z",
"spacegroup": 227
}
]
}