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=-formation_energy&page=10370",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10368",
"results": [
{
"id": "mp-850214",
"created_at": "2022-09-04T14:44:54.697775Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n-2.891899 2.987635 4.111043\n2.891899 -2.987635 4.111043\n2.891899 2.987635 -4.111043\nLi Fe Co O\n2 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.211732 0.752961 0.458771 O\n0.229191 0.217740 0.488550 O\n0.205810 0.247039 0.958771 O\n0.229191 0.740641 0.011450 O\n0.770809 0.259359 0.988550 O\n0.794190 0.752961 0.041229 O\n0.770809 0.782260 0.511450 O\n0.788268 0.247039 0.541229 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.341178095995412,
"density_atomic": 0.09853836804120697,
"volume": 142.0766375402671,
"volume_molar": 6.111467928392774,
"formula_full": "Li2 Fe2 Co2 O8",
"formula_reduced": "LiFeCoO4",
"formula_anonymous": "ABCD4",
"energy": -96.67265021,
"energy_per_atom": -6.9051893007142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.38865021,
"band_gap": 0.2885,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9993323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.843000Z",
"spacegroup": 74
},
{
"id": "mp-1219927",
"created_at": "2022-09-04T14:44:54.742434Z",
"structure_string": "Pr2 Al3 Ag1\n1.0\n0.000000 0.000000 -3.816361\n-2.320233 -4.019014 0.000000\n-6.994054 4.038317 0.000000\nPr Al Ag\n2 3 1\ndirect\n0.000000 0.999965 0.992446 Pr\n0.000000 0.500049 0.506525 Pr\n0.500000 0.999935 0.664345 Al\n0.500000 0.000142 0.333557 Al\n0.500000 0.499986 0.834276 Al\n0.500000 0.500123 0.168851 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Pr",
"density": 5.463728243659411,
"density_atomic": 0.04194820427990491,
"volume": 143.03353630978364,
"volume_molar": 14.356134817634802,
"formula_full": "Pr2 Al3 Ag1",
"formula_reduced": "Pr2Al3Ag",
"formula_anonymous": "AB2C3",
"energy": -26.17899902,
"energy_per_atom": -4.363166503333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.17899902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.774000Z",
"spacegroup": 25
},
{
"id": "mp-1208646",
"created_at": "2022-09-04T14:44:54.813106Z",
"structure_string": "Y4 Mn8 As4 O16\n1.0\n0.000000 0.000000 6.519629\n7.019869 0.000000 0.000000\n0.000000 12.972267 0.000000\nY Mn As O\n4 8 4 16\ndirect\n0.000000 0.750000 0.250000 Y\n0.000000 0.250000 0.750000 Y\n0.000000 0.250000 0.250000 Y\n0.000000 0.750000 0.750000 Y\n0.204527 0.325212 0.047964 Mn\n0.204527 0.674788 0.952036 Mn\n0.795473 0.674788 0.047964 Mn\n0.795473 0.174788 0.452036 Mn\n0.795473 0.325212 0.952036 Mn\n0.795473 0.825212 0.547964 Mn\n0.204527 0.825212 0.452036 Mn\n0.204527 0.174788 0.547964 Mn\n0.500000 0.250000 0.250000 As\n0.500000 0.750000 0.750000 As\n0.500000 0.750000 0.250000 As\n0.500000 0.250000 0.750000 As\n0.140096 0.638869 0.101046 O\n0.140096 0.361131 0.898954 O\n0.859904 0.361131 0.101046 O\n0.859904 0.861131 0.398954 O\n0.859904 0.638869 0.898954 O\n0.859904 0.138869 0.601046 O\n0.140096 0.138869 0.398954 O\n0.140096 0.861131 0.601046 O\n0.256678 0.141015 0.159933 O\n0.256678 0.858985 0.840067 O\n0.743322 0.858985 0.159933 O\n0.743322 0.358985 0.340067 O\n0.743322 0.141015 0.840067 O\n0.743322 0.641015 0.659933 O\n0.256678 0.641015 0.340067 O\n0.256678 0.358985 0.659933 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Y",
"density": 3.778103455790455,
"density_atomic": 0.053899186302954746,
"volume": 593.700985022955,
"volume_molar": 11.172971566121522,
"formula_full": "Y4 Mn8 As4 O16",
"formula_reduced": "YMn2AsO4",
"formula_anonymous": "ABC2D4",
"energy": -247.48340551,
"energy_per_atom": -7.7338564221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.14740551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.5811827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.500000Z",
"spacegroup": 50
},
{
"id": "mp-1101553",
"created_at": "2022-09-04T14:44:54.954739Z",
"structure_string": "Fe6 P8 O32\n1.0\n6.403194 0.006155 0.011817\n3.214145 9.851920 -0.350819\n0.017781 -0.074753 11.034772\nFe P O\n6 8 32\ndirect\n0.000000 0.500000 0.500000 Fe\n0.328147 0.311395 0.747332 Fe\n0.363328 0.307697 0.246999 Fe\n0.500000 0.500000 0.000000 Fe\n0.636672 0.692303 0.753001 Fe\n0.671853 0.688605 0.252668 Fe\n0.813569 0.404993 0.244881 P\n0.781731 0.406150 0.745085 P\n0.434085 0.818322 0.012148 P\n0.565915 0.181678 0.987852 P\n0.218269 0.593850 0.254915 P\n0.186431 0.595007 0.755119 P\n0.745641 0.818215 0.508938 P\n0.254359 0.181785 0.491062 P\n0.242642 0.951752 0.033485 O\n0.016037 0.317778 0.765761 O\n0.045460 0.306939 0.491461 O\n0.196796 0.048030 0.476096 O\n0.050518 0.318461 0.221491 O\n0.209024 0.487142 0.643916 O\n0.983963 0.682222 0.234239 O\n0.954540 0.693061 0.508539 O\n0.803204 0.951970 0.523904 O\n0.949482 0.681539 0.778509 O\n0.790976 0.512858 0.356084 O\n0.626231 0.824549 0.387747 O\n0.765500 0.510983 0.640840 O\n0.587919 0.814535 0.119784 O\n0.594186 0.815487 0.617054 O\n0.725776 0.509772 0.140495 O\n0.548463 0.825718 0.891027 O\n0.694127 0.514145 0.856041 O\n0.665864 0.317563 0.265195 O\n0.234499 0.489017 0.359160 O\n0.757358 0.048248 0.966515 O\n0.633117 0.318643 0.721512 O\n0.366883 0.681357 0.278488 O\n0.648771 0.306929 0.990253 O\n0.351229 0.693071 0.009747 O\n0.334136 0.682437 0.734805 O\n0.305873 0.485855 0.143959 O\n0.451537 0.174282 0.108973 O\n0.274224 0.490228 0.859504 O\n0.405813 0.184513 0.382946 O\n0.412081 0.185465 0.880216 O\n0.373769 0.175451 0.612253 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.613143876360106,
"density_atomic": 0.06611820351022948,
"volume": 695.7236821003931,
"volume_molar": 9.108143355813175,
"formula_full": "Fe6 P8 O32",
"formula_reduced": "Fe3(PO4)4",
"formula_anonymous": "A3B4C16",
"energy": -349.50271408,
"energy_per_atom": -7.5978850886956515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.98271408,
"band_gap": 0.0142000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9987977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.934000Z",
"spacegroup": 2
},
{
"id": "mp-1213596",
"created_at": "2022-09-04T14:44:55.164867Z",
"structure_string": "Fe16 W24 O96\n1.0\n0.000000 -9.460476 0.000000\n-15.280188 0.000000 5.296400\n0.061334 0.000000 -16.121959\nFe W O\n16 24 96\ndirect\n0.973997 0.314690 0.933048 Fe\n0.026003 0.685310 0.066952 Fe\n0.473997 0.685310 0.566952 Fe\n0.526003 0.314690 0.433048 Fe\n0.982819 0.916721 0.810573 Fe\n0.017181 0.083279 0.189427 Fe\n0.482819 0.083279 0.689427 Fe\n0.517181 0.916721 0.310573 Fe\n0.534214 0.819210 0.937884 Fe\n0.465786 0.180790 0.062116 Fe\n0.034214 0.180790 0.562116 Fe\n0.965786 0.819210 0.437884 Fe\n0.539563 0.453595 0.824748 Fe\n0.460437 0.546405 0.175252 Fe\n0.039563 0.546405 0.675252 Fe\n0.960437 0.453595 0.324748 Fe\n0.611576 0.250282 0.889973 W\n0.388424 0.749718 0.110027 W\n0.111576 0.749718 0.610027 W\n0.888424 0.250282 0.389973 W\n0.246869 0.987698 0.994362 W\n0.753131 0.012302 0.005638 W\n0.746869 0.012302 0.505638 W\n0.253131 0.987698 0.494362 W\n0.873256 0.363030 0.723927 W\n0.126744 0.636970 0.276073 W\n0.373256 0.636970 0.776073 W\n0.626744 0.363030 0.223927 W\n0.744865 0.519126 0.516764 W\n0.255135 0.480874 0.483236 W\n0.244865 0.480874 0.983236 W\n0.755135 0.519126 0.016764 W\n0.870259 0.713191 0.861972 W\n0.129741 0.286809 0.138028 W\n0.370259 0.286809 0.638028 W\n0.629741 0.713191 0.361972 W\n0.615951 0.885129 0.734320 W\n0.384049 0.114871 0.265680 W\n0.115951 0.114871 0.765680 W\n0.884049 0.885129 0.234320 W\n0.389893 0.912443 0.992841 O\n0.610107 0.087557 0.007159 O\n0.889893 0.087557 0.507159 O\n0.110107 0.912443 0.492841 O\n0.603569 0.165548 0.783325 O\n0.396431 0.834452 0.216675 O\n0.103569 0.834452 0.716675 O\n0.896431 0.165548 0.283325 O\n0.862346 0.998710 0.909440 O\n0.137654 0.001290 0.090560 O\n0.362346 0.001290 0.590560 O\n0.637654 0.998710 0.409440 O\n0.887688 0.501058 0.583799 O\n0.112312 0.498942 0.416201 O\n0.387688 0.498942 0.916201 O\n0.612312 0.501058 0.083799 O\n0.814376 0.905607 0.500361 O\n0.185624 0.094393 0.499639 O\n0.314376 0.094393 0.999639 O\n0.685624 0.905607 0.000361 O\n0.788027 0.253086 0.935124 O\n0.211973 0.746914 0.064876 O\n0.288027 0.746914 0.564876 O\n0.711973 0.253086 0.435124 O\n0.556110 0.863799 0.832106 O\n0.443890 0.136201 0.167894 O\n0.056110 0.136201 0.667894 O\n0.943890 0.863799 0.332106 O\n0.655899 0.621382 0.574006 O\n0.344101 0.378618 0.425994 O\n0.155899 0.378618 0.925994 O\n0.844101 0.621382 0.074006 O\n0.681597 0.727474 0.881610 O\n0.318403 0.272526 0.118390 O\n0.181597 0.272526 0.618390 O\n0.818403 0.727474 0.381610 O\n0.898964 0.623501 0.759970 O\n0.101036 0.376499 0.240030 O\n0.398964 0.376499 0.740030 O\n0.601036 0.623501 0.259970 O\n0.692833 0.403583 0.734157 O\n0.307167 0.596417 0.265843 O\n0.192833 0.596417 0.765843 O\n0.807167 0.403583 0.234157 O\n0.384501 0.733029 0.874119 O\n0.615499 0.266971 0.125881 O\n0.884501 0.266971 0.625881 O\n0.115499 0.733029 0.374119 O\n0.538471 0.987569 0.734458 O\n0.461529 0.012431 0.265542 O\n0.038471 0.012431 0.765542 O\n0.961529 0.987569 0.234458 O\n0.911268 0.328980 0.817518 O\n0.088732 0.671020 0.182482 O\n0.411268 0.671020 0.682482 O\n0.588732 0.328980 0.317518 O\n0.807650 0.891631 0.735417 O\n0.192350 0.108369 0.264583 O\n0.307650 0.108369 0.764583 O\n0.692350 0.891631 0.235417 O\n0.572396 0.355607 0.878056 O\n0.427604 0.644393 0.121944 O\n0.072396 0.644393 0.621944 O\n0.927604 0.355607 0.378056 O\n0.935713 0.813884 0.850873 O\n0.064287 0.186116 0.149127 O\n0.435713 0.186116 0.649127 O\n0.564287 0.813884 0.350873 O\n0.981891 0.773700 0.538411 O\n0.018109 0.226300 0.461589 O\n0.481891 0.226300 0.961589 O\n0.518109 0.773700 0.038411 O\n0.880964 0.430318 0.996538 O\n0.119036 0.569682 0.003462 O\n0.380964 0.569682 0.503462 O\n0.619036 0.430318 0.496538 O\n0.144696 0.945284 0.894558 O\n0.855304 0.054716 0.105442 O\n0.644696 0.054716 0.605442 O\n0.355304 0.945284 0.394558 O\n0.960651 0.694723 0.953375 O\n0.039349 0.305277 0.046625 O\n0.460651 0.305277 0.546625 O\n0.539349 0.694723 0.453375 O\n0.562897 0.798686 0.635319 O\n0.437103 0.201314 0.364681 O\n0.062897 0.201314 0.864681 O\n0.937103 0.798686 0.135319 O\n0.688690 0.522923 0.912065 O\n0.311310 0.477077 0.087935 O\n0.188690 0.477077 0.587935 O\n0.811310 0.522923 0.412065 O\n0.997424 0.447359 0.719742 O\n0.002576 0.552641 0.280258 O\n0.497424 0.552641 0.780258 O\n0.502576 0.447359 0.219742 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W",
"density": 4.881145668848989,
"density_atomic": 0.05843223233910492,
"volume": 2327.482530715911,
"volume_molar": 10.306196629714881,
"formula_full": "Fe16 W24 O96",
"formula_reduced": "Fe2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1190.20033621,
"energy_per_atom": -8.751473060367646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.64033621,
"band_gap": 2.6917,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.804000Z",
"spacegroup": 14
},
{
"id": "mp-1180621",
"created_at": "2022-09-04T14:45:20.140332Z",
"structure_string": "K1 S1\n1.0\n3.385787 0.000000 0.000000\n0.000000 3.385787 0.000000\n0.000000 0.000000 4.439435\nK S\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"K",
"S"
],
"chemical_system": "K-S",
"density": 2.321978577305279,
"density_atomic": 0.039299138289172246,
"volume": 50.89170111780906,
"volume_molar": 15.323849382364777,
"formula_full": "K1 S1",
"formula_reduced": "KS",
"formula_anonymous": "AB",
"energy": -6.78449588,
"energy_per_atom": -3.39224794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.28149588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.440000Z",
"spacegroup": 123
},
{
"id": "mp-1200010",
"created_at": "2022-09-04T14:44:54.086586Z",
"structure_string": "Mn16 Si12 Cl2 O48\n1.0\n-2.174665 0.000000 7.645965\n0.000000 -13.008000 0.000000\n11.356249 6.504000 0.000000\nMn Si Cl O\n16 12 2 48\ndirect\n0.000000 0.883587 0.000000 Mn\n0.000000 0.116413 0.000000 Mn\n0.000000 0.655504 0.000000 Mn\n0.000000 0.344496 0.000000 Mn\n0.985695 0.872628 0.745257 Mn\n0.014305 0.127372 0.254743 Mn\n0.996795 0.626513 0.756289 Mn\n0.996795 0.129776 0.756289 Mn\n0.003205 0.373487 0.243711 Mn\n0.003205 0.870224 0.243711 Mn\n0.000212 0.379251 0.758502 Mn\n0.999788 0.620749 0.241498 Mn\n0.950935 0.638596 0.500367 Mn\n0.950935 0.861771 0.500367 Mn\n0.049065 0.361404 0.499633 Mn\n0.049065 0.138229 0.499633 Mn\n0.640787 0.415718 0.592259 Si\n0.640787 0.176541 0.592259 Si\n0.359213 0.584282 0.407741 Si\n0.359213 0.823459 0.407741 Si\n0.629210 0.422101 0.355397 Si\n0.629210 0.933296 0.355397 Si\n0.370790 0.577899 0.644603 Si\n0.370790 0.066704 0.644603 Si\n0.630827 0.181370 0.122708 Si\n0.630827 0.941337 0.122708 Si\n0.369173 0.818630 0.877292 Si\n0.369173 0.058663 0.877292 Si\n0.808362 0.446479 0.892959 Cl\n0.191638 0.553521 0.107041 Cl\n0.500000 0.831091 0.000000 O\n0.500000 0.168909 0.000000 O\n0.418045 0.934679 0.869358 O\n0.581955 0.065321 0.130642 O\n0.417782 0.704553 0.768017 O\n0.417782 0.063464 0.768017 O\n0.582218 0.295447 0.231983 O\n0.582218 0.936536 0.231983 O\n0.509689 0.495666 0.669561 O\n0.509689 0.173895 0.669561 O\n0.490311 0.504334 0.330439 O\n0.490311 0.826105 0.330439 O\n0.411189 0.599284 0.541244 O\n0.411189 0.941961 0.541244 O\n0.588811 0.400716 0.458756 O\n0.588811 0.058039 0.458756 O\n0.404316 0.714161 0.428322 O\n0.595684 0.285839 0.571678 O\n0.852216 0.459649 0.655043 O\n0.852216 0.195394 0.655043 O\n0.147784 0.540351 0.344957 O\n0.147784 0.804606 0.344957 O\n0.838219 0.472993 0.392811 O\n0.838219 0.919818 0.392811 O\n0.161781 0.527007 0.607189 O\n0.161781 0.080182 0.607189 O\n0.843072 0.200984 0.141649 O\n0.843072 0.940665 0.141649 O\n0.156928 0.799016 0.858351 O\n0.156928 0.059335 0.858351 O\n0.896479 0.944035 0.888069 O\n0.103521 0.055965 0.111931 O\n0.878311 0.717092 0.904225 O\n0.878311 0.187133 0.904225 O\n0.121689 0.282908 0.095775 O\n0.121689 0.812867 0.095775 O\n0.886946 0.685497 0.651318 O\n0.886946 0.965820 0.651318 O\n0.113054 0.314503 0.348682 O\n0.113054 0.034180 0.348682 O\n0.888148 0.686432 0.372865 O\n0.111852 0.313568 0.627135 O\n0.923831 0.200835 0.401671 O\n0.076169 0.799165 0.598329 O\n0.900812 0.432988 0.137326 O\n0.900812 0.704338 0.137326 O\n0.099188 0.567012 0.862674 O\n0.099188 0.295662 0.862674 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Mn",
"Si",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Si",
"density": 3.0210962966462356,
"density_atomic": 0.06905845570393296,
"volume": 1129.4779068677872,
"volume_molar": 8.720352487779468,
"formula_full": "Mn16 Si12 Cl2 O48",
"formula_reduced": "Mn8Si6ClO24",
"formula_anonymous": "AB6C8D24",
"energy": -644.51910355,
"energy_per_atom": -8.263065430128204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.62710355,
"band_gap": 0.4704000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 62.0564079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.668000Z",
"spacegroup": 12
},
{
"id": "mp-978284",
"created_at": "2022-09-04T14:44:54.587199Z",
"structure_string": "Na4 P6 H2 O18\n1.0\n6.788579 0.000000 0.000000\n-0.000420 7.269104 0.000000\n-1.703944 -0.317815 7.663073\nNa P H O\n4 6 2 18\ndirect\n0.584931 0.642941 0.845393 Na\n0.415069 0.357059 0.154607 Na\n0.087910 0.653501 0.853234 Na\n0.912090 0.346499 0.146766 Na\n0.095436 0.161527 0.777631 P\n0.904564 0.838473 0.222369 P\n0.536657 0.169769 0.776014 P\n0.463343 0.830231 0.223986 P\n0.766873 0.362230 0.552209 P\n0.233127 0.637770 0.447791 P\n0.796386 0.979667 0.821616 H\n0.203614 0.020333 0.178384 H\n0.124836 0.310723 0.918872 O\n0.875164 0.689277 0.081128 O\n0.585158 0.315214 0.918968 O\n0.414842 0.684786 0.081032 O\n0.639758 0.980349 0.820848 O\n0.360242 0.019651 0.179152 O\n0.009052 0.978403 0.811379 O\n0.990948 0.021597 0.188621 O\n0.305259 0.115658 0.715849 O\n0.694741 0.884342 0.284151 O\n0.965217 0.231419 0.595517 O\n0.034783 0.768581 0.404483 O\n0.589765 0.227343 0.597978 O\n0.410235 0.772657 0.402022 O\n0.793931 0.527994 0.673886 O\n0.206069 0.472006 0.326114 O\n0.284279 0.622608 0.640627 O\n0.715721 0.377392 0.359373 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Na",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P",
"density": 2.4933710406584404,
"density_atomic": 0.0793338504576007,
"volume": 378.1487955892579,
"volume_molar": 7.590884250876594,
"formula_full": "Na4 P6 H2 O18",
"formula_reduced": "Na2P3HO9",
"formula_anonymous": "AB2C3D9",
"energy": -208.50189818,
"energy_per_atom": -6.950063272666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.13589818,
"band_gap": 5.2647,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.618000Z",
"spacegroup": 2
},
{
"id": "mp-1048423",
"created_at": "2022-09-04T14:44:54.635318Z",
"structure_string": "Ba2 Al2 W8 O14\n1.0\n3.052118 -5.286424 0.000000\n3.052118 5.286424 0.000000\n0.000000 0.000000 11.146100\nBa Al W O\n2 2 8 14\ndirect\n0.666667 0.333333 0.471234 Ba\n0.333333 0.666667 0.971234 Ba\n0.666667 0.333333 0.870083 Al\n0.333333 0.666667 0.370083 Al\n0.831541 0.168459 0.172808 W\n0.663082 0.831541 0.672808 W\n0.168459 0.336918 0.672808 W\n0.831541 0.663082 0.172808 W\n0.336918 0.168459 0.172808 W\n0.168459 0.831541 0.672808 W\n0.000000 0.000000 0.483520 W\n0.000000 0.000000 0.983520 W\n0.808333 0.191667 0.983730 O\n0.616667 0.808333 0.483730 O\n0.191667 0.383333 0.483730 O\n0.808333 0.616667 0.983730 O\n0.383333 0.191667 0.983730 O\n0.191667 0.808333 0.483730 O\n0.000000 0.000000 0.786423 O\n0.000000 0.000000 0.286423 O\n0.495089 0.504911 0.284374 O\n0.990178 0.495089 0.784374 O\n0.504911 0.009822 0.784374 O\n0.495089 0.990178 0.284374 O\n0.504911 0.495089 0.784374 O\n0.009822 0.504911 0.284374 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ba",
"Al",
"W",
"O"
],
"chemical_system": "Al-Ba-O-W",
"density": 9.341127296774722,
"density_atomic": 0.07228648446401253,
"volume": 359.67996220571456,
"volume_molar": 8.330936003670358,
"formula_full": "Ba2 Al2 W8 O14",
"formula_reduced": "BaAlW4O7",
"formula_anonymous": "ABC4D7",
"energy": -221.29925877,
"energy_per_atom": -8.511509952692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.17725877,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9986601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.685000Z",
"spacegroup": 186
},
{
"id": "mp-1193887",
"created_at": "2022-09-04T14:44:54.646733Z",
"structure_string": "Be4 Cr8 O16\n1.0\n-4.614134 -0.000009 0.001693\n0.002130 -0.000003 -5.780110\n-0.000020 -9.984345 -0.000004\nBe Cr O\n4 8 16\ndirect\n0.930051 0.750009 0.407160 Be\n0.569952 0.749991 0.907160 Be\n0.069950 0.249990 0.592841 Be\n0.430050 0.250011 0.092840 Be\n0.496571 0.749275 0.230712 Cr\n0.003431 0.750726 0.730714 Cr\n0.503427 0.250722 0.769287 Cr\n0.996569 0.249281 0.269287 Cr\n0.499999 0.499997 0.499999 Cr\n0.999997 0.999998 0.000001 Cr\n0.500002 0.999998 0.500000 Cr\n0.999999 0.500003 0.999998 Cr\n0.273752 0.750227 0.407113 O\n0.226244 0.749773 0.907112 O\n0.726248 0.249769 0.592886 O\n0.773751 0.250232 0.092891 O\n0.726925 0.750198 0.059663 O\n0.773076 0.749800 0.559659 O\n0.273079 0.249805 0.940337 O\n0.226924 0.250194 0.440340 O\n0.760314 0.974819 0.336998 O\n0.739686 0.525180 0.836996 O\n0.239092 0.474956 0.663111 O\n0.260909 0.025045 0.163115 O\n0.239688 0.025182 0.663000 O\n0.260313 0.474820 0.163004 O\n0.760907 0.525044 0.336889 O\n0.739093 0.974959 0.836887 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Be",
"Cr",
"O"
],
"chemical_system": "Be-Cr-O",
"density": 4.415108609268592,
"density_atomic": 0.10515070880632388,
"volume": 266.28446272837726,
"volume_molar": 5.72715184554022,
"formula_full": "Be4 Cr8 O16",
"formula_reduced": "BeCr2O4",
"formula_anonymous": "AB2C4",
"energy": -244.15151702000003,
"energy_per_atom": -8.719697036428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.16751702,
"band_gap": 2.8371000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.008000Z",
"spacegroup": 62
},
{
"id": "mp-769003",
"created_at": "2022-09-04T14:44:54.750397Z",
"structure_string": "Ba2 Y6 Cl22\n1.0\n5.339051 0.000000 0.000000\n0.000000 10.309998 0.000000\n0.000000 0.000000 19.279190\nBa Y Cl\n2 6 22\ndirect\n0.000000 0.250000 0.014212 Ba\n0.000000 0.750000 0.985788 Ba\n0.000000 0.500634 0.235758 Y\n0.000000 0.999366 0.235758 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.499366 0.764242 Y\n0.000000 0.000634 0.764242 Y\n0.500000 0.250000 0.069049 Cl\n0.000000 0.537167 0.100806 Cl\n0.000000 0.962833 0.100806 Cl\n0.000000 0.250000 0.203269 Cl\n0.500000 0.503780 0.239234 Cl\n0.500000 0.996220 0.239234 Cl\n0.000000 0.750000 0.267756 Cl\n0.000000 0.430848 0.368213 Cl\n0.000000 0.069152 0.368213 Cl\n0.000000 0.750000 0.464202 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.000000 0.250000 0.535798 Cl\n0.000000 0.569152 0.631787 Cl\n0.000000 0.930848 0.631787 Cl\n0.000000 0.250000 0.732244 Cl\n0.500000 0.496220 0.760766 Cl\n0.500000 0.003780 0.760766 Cl\n0.000000 0.750000 0.796731 Cl\n0.000000 0.462833 0.899194 Cl\n0.000000 0.037167 0.899194 Cl\n0.500000 0.750000 0.930951 Cl\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 2.484867469141058,
"density_atomic": 0.028268959321909655,
"volume": 1061.2346800028367,
"volume_molar": 21.30301540790213,
"formula_full": "Ba2 Y6 Cl22",
"formula_reduced": "BaY3Cl11",
"formula_anonymous": "AB3C11",
"energy": -164.81105548000002,
"energy_per_atom": -5.493701849333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.30305548,
"band_gap": 3.4228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.896000Z",
"spacegroup": 51
},
{
"id": "mp-1174535",
"created_at": "2022-09-04T14:44:54.818205Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.133778 0.000000 0.000000\n1.857816 5.574610 0.000000\n1.859808 1.111249 7.363506\nLi Mn Co O\n7 2 3 12\ndirect\n0.501049 0.333986 0.656564 Li\n0.496435 0.171127 0.342654 Li\n0.500000 0.000000 0.000000 Li\n0.503565 0.828873 0.657346 Li\n0.498951 0.666014 0.343436 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.996900 0.661995 0.829111 Mn\n0.003100 0.338005 0.170889 Mn\n0.000130 0.167031 0.829949 Co\n0.000000 0.000000 0.500000 Co\n0.999870 0.832969 0.170051 Co\n0.216094 0.154578 0.596185 O\n0.247173 0.026720 0.247400 O\n0.199230 0.836011 0.919751 O\n0.239346 0.668643 0.599874 O\n0.214529 0.509012 0.238830 O\n0.234616 0.352176 0.924948 O\n0.785471 0.490988 0.761170 O\n0.760654 0.331357 0.400126 O\n0.800770 0.163989 0.080249 O\n0.752827 0.973280 0.752600 O\n0.783906 0.845422 0.403815 O\n0.765384 0.647824 0.075052 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1546455333785435,
"density_atomic": 0.11388722805493347,
"volume": 210.7347804481079,
"volume_molar": 5.287810462025841,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.0897802,
"energy_per_atom": -6.587074175000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.5957802,
"band_gap": 0.7739000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.508000Z",
"spacegroup": 2
}
]
}