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=-spacegroup&page=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12192",
"results": [
{
"id": "mp-1252241",
"created_at": "2022-09-04T14:39:12.926161Z",
"structure_string": "Sr2 Al1 Tl1 Co2 O7\n1.0\n3.892097 -0.105188 -0.123226\n-0.101445 3.925618 0.114356\n-0.541512 0.512368 11.588150\nSr Al Tl Co O\n2 1 1 2 7\ndirect\n0.438921 0.550714 0.782371 Sr\n0.569261 0.428181 0.217944 Sr\n0.500729 0.497730 0.499930 Al\n0.017696 0.921118 0.000743 Tl\n0.915865 0.076246 0.630281 Co\n0.085233 0.917508 0.369335 Co\n0.407572 0.128171 0.604188 O\n0.867780 0.588687 0.607474 O\n0.594585 0.863688 0.394120 O\n0.132359 0.407277 0.392947 O\n0.955865 0.054352 0.813767 O\n0.026989 0.991121 0.186012 O\n0.487146 0.575208 0.000888 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Co",
"O"
],
"chemical_system": "Al-Co-O-Sr-Tl",
"density": 5.989564520986106,
"density_atomic": 0.07367388841299818,
"volume": 176.45329003303195,
"volume_molar": 8.174050385723257,
"formula_full": "Sr2 Al1 Tl1 Co2 O7",
"formula_reduced": "Sr2AlTlCo2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -85.0922505,
"energy_per_atom": -6.545557730769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.0072505,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5717906,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.072000Z",
"spacegroup": 1
},
{
"id": "mp-760945",
"created_at": "2022-09-04T14:39:12.815538Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.570698 0.000000 0.000000\n-0.024506 7.658423 0.000000\n-0.038383 -0.651205 7.672911\nMn O F\n8 8 8\ndirect\n0.489368 0.950022 0.315625 Mn\n0.485709 0.052221 0.718073 Mn\n0.516881 0.462115 0.809122 Mn\n0.519908 0.559714 0.209556 Mn\n0.997631 0.185048 0.038920 Mn\n0.044718 0.299462 0.431660 Mn\n0.035736 0.703875 0.538102 Mn\n0.998753 0.785568 0.939223 Mn\n0.202273 0.003789 0.900014 O\n0.224188 0.141770 0.256432 O\n0.229100 0.647122 0.756681 O\n0.249442 0.511271 0.390806 O\n0.273653 0.923058 0.527996 O\n0.714512 0.231992 0.855793 O\n0.731221 0.744323 0.355396 O\n0.727370 0.601679 0.987833 O\n0.271608 0.287599 0.666827 F\n0.260951 0.413978 0.035522 F\n0.240755 0.768383 0.156854 F\n0.745082 0.120760 0.497878 F\n0.789609 0.475378 0.577863 F\n0.756770 0.838362 0.721607 F\n0.733850 0.963007 0.097426 F\n0.760910 0.329505 0.214789 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.4482571076995505,
"density_atomic": 0.08935712839086077,
"volume": 268.5851753765026,
"volume_molar": 6.73940721736077,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -183.65210852,
"energy_per_atom": -7.652171188333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.11610852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0026781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.609000Z",
"spacegroup": 1
},
{
"id": "mp-1100855",
"created_at": "2022-09-04T14:39:12.915902Z",
"structure_string": "Yb16 Ti8 O40\n1.0\n7.327157 0.000000 0.000000\n-3.657203 -6.416574 0.000000\n-0.990776 0.543012 -18.085481\nYb Ti O\n16 8 40\ndirect\n0.045386 0.023341 0.998586 Yb\n0.704485 0.861297 0.164807 Yb\n0.539201 0.021082 0.993435 Yb\n0.299137 0.669894 0.342383 Yb\n0.194406 0.334737 0.164659 Yb\n0.183925 0.850609 0.161866 Yb\n0.956137 0.477700 0.508570 Yb\n0.776696 0.664369 0.338497 Yb\n0.450321 0.964478 0.505999 Yb\n0.543377 0.519078 0.992537 Yb\n0.449377 0.486265 0.506427 Yb\n0.160575 0.847090 0.674901 Yb\n0.160094 0.314494 0.674939 Yb\n0.873196 0.695601 0.834299 Yb\n0.835457 0.153745 0.337872 Yb\n0.872338 0.180659 0.834251 Yb\n0.099685 0.550538 0.964212 Ti\n0.601352 0.301361 0.654825 Ti\n0.660599 0.311502 0.180319 Ti\n0.308498 0.154917 0.820762 Ti\n0.426243 0.205085 0.327063 Ti\n0.903833 0.950391 0.536175 Ti\n0.596821 0.798861 0.667279 Ti\n0.335415 0.668061 0.810780 Ti\n0.405194 0.704837 0.226092 O\n0.198238 0.390952 0.024720 O\n0.841287 0.208048 0.205381 O\n0.194187 0.804029 0.027038 O\n0.518263 0.009711 0.118158 O\n0.717035 0.361706 0.309072 O\n0.485790 0.022585 0.377887 O\n0.626605 0.311387 0.554168 O\n0.816314 0.607509 0.194663 O\n0.637398 0.318312 0.070542 O\n0.525827 0.524518 0.118152 O\n0.103019 0.823805 0.296878 O\n0.104529 0.848311 0.549622 O\n0.387502 0.185543 0.219360 O\n0.450530 0.431033 0.378431 O\n0.069454 0.035881 0.873570 O\n0.899627 0.949569 0.662257 O\n0.838019 0.715987 0.463580 O\n0.849902 0.525693 0.710583 O\n0.133736 0.355145 0.285389 O\n0.007158 0.004402 0.117051 O\n0.108016 0.251899 0.550899 O\n0.084083 0.991187 0.327983 O\n0.552856 0.375926 0.878492 O\n0.509955 0.512981 0.641180 O\n0.855638 0.124212 0.463516 O\n0.631053 0.816075 0.788238 O\n0.622078 0.811613 0.554669 O\n0.849874 0.323354 0.711195 O\n0.413700 0.707818 0.928126 O\n0.230883 0.370463 0.800010 O\n0.509335 0.996855 0.641610 O\n0.552488 0.174707 0.879268 O\n0.256560 0.630376 0.458583 O\n0.298313 0.648893 0.703427 O\n0.885852 0.229343 0.965713 O\n0.229652 0.860635 0.799882 O\n0.040177 0.520223 0.864051 O\n0.887371 0.661654 0.964570 O\n0.362613 0.180995 0.717217 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Yb",
"Ti",
"O"
],
"chemical_system": "O-Ti-Yb",
"density": 7.404527421748237,
"density_atomic": 0.07526814376459245,
"volume": 850.2933219685272,
"volume_molar": 8.000915737785112,
"formula_full": "Yb16 Ti8 O40",
"formula_reduced": "Yb2TiO5",
"formula_anonymous": "AB2C5",
"energy": -460.84455141,
"energy_per_atom": -7.20069611578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -454.40455141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9637004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.319000Z",
"spacegroup": 1
},
{
"id": "mp-777783",
"created_at": "2022-09-04T14:39:12.905501Z",
"structure_string": "Li5 V6 O5 F19\n1.0\n5.199193 0.000000 0.000000\n0.041816 5.405698 0.000000\n0.076580 2.652590 16.058393\nLi V O F\n5 6 5 19\ndirect\n0.456436 0.626105 0.557552 Li\n0.047936 0.699734 0.870467 Li\n0.280527 0.192776 0.151417 Li\n0.036860 0.123639 0.562519 Li\n0.762913 0.640103 0.170500 Li\n0.968290 0.628121 0.667345 V\n0.517576 0.806485 0.335527 V\n0.028793 0.027665 0.003802 V\n0.534018 0.520055 0.996687 V\n0.521297 0.129044 0.672381 V\n0.994921 0.332245 0.338083 V\n0.806230 0.376306 0.639620 O\n0.798354 0.703506 0.985286 O\n0.692179 0.885105 0.637818 O\n0.216434 0.260644 0.027151 O\n0.713402 0.565300 0.312114 O\n0.712787 0.217306 0.972648 F\n0.303806 0.460527 0.688539 F\n0.911769 0.933319 0.118673 F\n0.576723 0.769139 0.449812 F\n0.896646 0.600516 0.779962 F\n0.382536 0.565317 0.892049 F\n0.410844 0.903938 0.222895 F\n0.112007 0.764688 0.558391 F\n0.790712 0.058152 0.313951 F\n0.292046 0.105346 0.354399 F\n0.191359 0.950087 0.689577 F\n0.573930 0.413726 0.119761 F\n0.085419 0.028203 0.890910 F\n0.921714 0.257953 0.447881 F\n0.576824 0.110687 0.780546 F\n0.076256 0.396936 0.224533 F\n0.379733 0.263593 0.561361 F\n0.293524 0.764500 0.031635 F\n0.204726 0.607730 0.359415 F\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.8746740285060937,
"density_atomic": 0.07754936455235838,
"volume": 451.3254260951337,
"volume_molar": 7.765557841462492,
"formula_full": "Li5 V6 O5 F19",
"formula_reduced": "Li5V6O5F19",
"formula_anonymous": "A5B5C6D19",
"energy": -228.14660705,
"energy_per_atom": -6.518474487142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.73360705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.415000Z",
"spacegroup": 1
},
{
"id": "mp-1380125",
"created_at": "2022-09-04T14:39:13.006478Z",
"structure_string": "Li5 V3 Bi2 P6 O24\n1.0\n8.920281 0.000000 0.000000\n-4.324687 7.802696 0.000000\n-0.053498 -5.064757 7.361179\nLi V Bi P O\n5 3 2 6 24\ndirect\n0.455477 0.808753 0.813367 Li\n0.282520 0.144511 0.359917 Li\n0.695615 0.849883 0.679663 Li\n0.682777 0.152828 0.847250 Li\n0.686397 0.688127 0.155389 Li\n0.055552 0.353605 0.348680 V\n0.452158 0.155504 0.149527 V\n0.947724 0.651482 0.652987 V\n0.018114 0.006488 0.993447 Bi\n0.498632 0.516755 0.501618 Bi\n0.255164 0.747228 0.454317 P\n0.256706 0.053904 0.748391 P\n0.256127 0.456407 0.054432 P\n0.757558 0.543648 0.960342 P\n0.774143 0.967931 0.255287 P\n0.742474 0.254982 0.536616 P\n0.083339 0.902923 0.702165 O\n0.088740 0.495995 0.903053 O\n0.096768 0.693034 0.509083 O\n0.247276 0.924555 0.276232 O\n0.242104 0.594923 0.402371 O\n0.441393 0.785365 0.598582 O\n0.262478 0.080561 0.911134 O\n0.254091 0.245316 0.582246 O\n0.259322 0.415762 0.251739 O\n0.581122 0.393753 0.977705 O\n0.774771 0.723536 0.970850 O\n0.609486 0.003650 0.222068 O\n0.430553 0.027770 0.785188 O\n0.245310 0.261129 0.082091 O\n0.435641 0.602568 0.035405 O\n0.750630 0.609420 0.756919 O\n0.755263 0.760710 0.386809 O\n0.778012 0.971788 0.079117 O\n0.554344 0.212078 0.394831 O\n0.745210 0.389520 0.605011 O\n0.767328 0.081305 0.713576 O\n0.897446 0.327988 0.464508 O\n0.926585 0.489712 0.102155 O\n0.955651 0.103602 0.326930 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"V",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P-V",
"density": 3.80920248213487,
"density_atomic": 0.07807093680625822,
"volume": 512.354553900954,
"volume_molar": 7.71367810654638,
"formula_full": "Li5 V3 Bi2 P6 O24",
"formula_reduced": "Li5V3Bi2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -155.6629255,
"energy_per_atom": -3.8915731375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.6989255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4469757,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.960000Z",
"spacegroup": 1
},
{
"id": "mp-1233121",
"created_at": "2022-09-04T14:39:13.041259Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619331 -0.007962 -1.511079\n-1.388855 6.664851 -2.789557\n-0.538781 -0.175287 10.766138\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.375101 0.656643 0.977368 Sr\n0.787725 0.109896 0.934900 Sr\n0.097852 0.969443 0.190106 Mg\n0.058559 0.426232 0.571012 Zn\n0.897179 0.651803 0.346411 Zn\n0.598935 0.852211 0.539042 Sn\n0.423295 0.241468 0.582390 Sn\n0.274321 0.435278 0.190267 P\n0.811462 0.621809 0.821689 P\n0.703233 0.040210 0.280624 P\n0.173593 0.920121 0.713285 P\n0.964308 0.770875 0.981657 O\n0.555474 0.504226 0.219237 O\n0.680375 0.738798 0.740797 O\n0.970643 0.043393 0.720394 O\n0.610329 0.460788 0.819245 O\n0.058291 0.712774 0.569930 O\n0.755970 0.257807 0.395138 O\n0.298734 0.898901 0.851203 O\n0.203209 0.220478 0.177510 O\n0.726320 0.023287 0.136923 O\n0.124116 0.431825 0.043185 O\n0.201160 0.587429 0.313675 O\n0.983701 0.504755 0.753979 O\n0.443262 0.916057 0.244953 O\n0.917013 0.928275 0.330975 O\n0.389172 0.038181 0.691603 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.988537505763324,
"density_atomic": 0.06843400002621598,
"volume": 394.5407252192876,
"volume_molar": 8.799925121566785,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65190762,
"energy_per_atom": -6.875996578518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.65990762,
"band_gap": 1.5769999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.480000Z",
"spacegroup": 1
},
{
"id": "mp-1378948",
"created_at": "2022-09-04T14:39:13.057900Z",
"structure_string": "Li6 V2 O1 F11\n1.0\n-5.123222 0.000000 0.000000\n2.535011 4.885410 0.000000\n-0.088446 -2.680308 -8.373227\nLi V O F\n6 2 1 11\ndirect\n0.200429 0.344459 0.056787 Li\n0.053830 0.407080 0.692530 Li\n0.978804 0.607687 0.333191 Li\n0.756804 0.614271 0.931660 Li\n0.292259 0.149839 0.412942 Li\n0.455575 0.134754 0.814700 Li\n0.741138 0.896526 0.564775 V\n0.511437 0.857992 0.169324 V\n0.774871 0.875480 0.384595 O\n0.777199 0.552842 0.707044 F\n0.287532 0.024136 0.219607 F\n0.695657 0.641540 0.134962 F\n0.722273 0.271798 0.473262 F\n0.226458 0.780357 0.971898 F\n0.303919 0.727723 0.533195 F\n0.770698 0.203279 0.035968 F\n0.328671 0.374571 0.874827 F\n0.168099 0.110817 0.615777 F\n0.227439 0.481073 0.274652 F\n0.721023 0.971457 0.762525 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9198618371375615,
"density_atomic": 0.09543176107442272,
"volume": 209.57383343688844,
"volume_molar": 6.310415622848683,
"formula_full": "Li6 V2 O1 F11",
"formula_reduced": "Li6V2OF11",
"formula_anonymous": "AB2C6D11",
"energy": -105.52058536,
"energy_per_atom": -5.276029268,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.35158536,
"band_gap": 1.8051,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0033155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.566000Z",
"spacegroup": 1
},
{
"id": "mp-763935",
"created_at": "2022-09-04T14:39:13.095392Z",
"structure_string": "V6 O7 F5\n1.0\n4.645410 0.000000 0.000000\n0.084069 5.628394 0.000000\n0.117999 0.400774 7.800050\nV O F\n6 7 5\ndirect\n0.532960 0.843933 0.652708 V\n0.501715 0.496835 0.002199 V\n0.476981 0.173763 0.351746 V\n0.999703 0.322122 0.693758 V\n0.987273 0.662306 0.319157 V\n0.987214 0.991330 0.993037 V\n0.807130 0.700881 0.091463 O\n0.798569 0.041231 0.769629 O\n0.713614 0.532667 0.760343 O\n0.699100 0.876997 0.424279 O\n0.283684 0.148314 0.569397 O\n0.309109 0.464321 0.233059 O\n0.197818 0.284939 0.904725 O\n0.803662 0.368827 0.442744 F\n0.699642 0.194966 0.114277 F\n0.305169 0.795465 0.886665 F\n0.198940 0.964439 0.224762 F\n0.197716 0.636664 0.566052 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.174004967824764,
"density_atomic": 0.08826053925896712,
"volume": 203.94164992790058,
"volume_molar": 6.823140681624785,
"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -148.20268603999995,
"energy_per_atom": -8.233482557777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.88368604,
"band_gap": 0.6446000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9998002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.675000Z",
"spacegroup": 1
},
{
"id": "mp-1097709",
"created_at": "2022-09-04T14:39:13.124829Z",
"structure_string": "Cs1 Pb2 Cl5\n1.0\n5.783285 0.000000 0.000000\n-2.655204 7.526496 0.000000\n-1.331781 -3.029284 8.343904\nCs Pb Cl\n1 2 5\ndirect\n0.661726 0.344215 0.464200 Cs\n0.170284 0.673640 0.044500 Pb\n0.981469 0.097417 0.022089 Pb\n0.002441 0.895410 0.257487 Cl\n0.493252 0.059437 0.054272 Cl\n0.181686 0.466827 0.272357 Cl\n0.799031 0.699693 0.825631 Cl\n0.953901 0.289623 0.803253 Cl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Pb",
"Cl"
],
"chemical_system": "Cl-Cs-Pb",
"density": 3.312782995066003,
"density_atomic": 0.02202689381903697,
"volume": 363.19238044748363,
"volume_molar": 27.33994547517773,
"formula_full": "Cs1 Pb2 Cl5",
"formula_reduced": "CsPb2Cl5",
"formula_anonymous": "AB2C5",
"energy": -31.296132,
"energy_per_atom": -3.9120165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.226132,
"band_gap": 3.5785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.921000Z",
"spacegroup": 1
},
{
"id": "mp-759878",
"created_at": "2022-09-04T14:39:13.134074Z",
"structure_string": "Rb2 Mg2 H24 Cl6 O12\n1.0\n6.620726 0.000000 0.000000\n0.242608 6.727147 0.000000\n0.448975 0.097412 13.515200\nRb Mg H Cl O\n2 2 24 6 12\ndirect\n0.984473 0.021214 0.990926 Rb\n0.009588 0.009140 0.496675 Rb\n0.498895 0.524352 0.754846 Mg\n0.502934 0.517480 0.243989 Mg\n0.566865 0.860773 0.139182 H\n0.289938 0.873746 0.720147 H\n0.455855 0.870228 0.633517 H\n0.731037 0.858781 0.221348 H\n0.464883 0.748869 0.417554 H\n0.175185 0.749967 0.198477 H\n0.835820 0.750355 0.774164 H\n0.433827 0.714066 0.929552 H\n0.312962 0.571810 0.424289 H\n0.843537 0.575995 0.854233 H\n0.088987 0.544622 0.222329 H\n0.253998 0.564035 0.927111 H\n0.700661 0.454930 0.063863 H\n0.742745 0.479489 0.579911 H\n0.844641 0.459863 0.358934 H\n0.163484 0.466079 0.646913 H\n0.124621 0.338700 0.742831 H\n0.855272 0.300087 0.273263 H\n0.530607 0.294526 0.070025 H\n0.598654 0.299014 0.591339 H\n0.708948 0.166057 0.781704 H\n0.440912 0.170090 0.349199 H\n0.531428 0.163717 0.862931 H\n0.275432 0.173518 0.267034 H\n0.476388 0.004833 0.004602 Cl\n0.972859 0.506961 0.987065 Cl\n0.014931 0.514060 0.493800 Cl\n0.516227 0.026393 0.491312 Cl\n0.992063 0.019186 0.742921 Cl\n0.999544 0.024857 0.239618 Cl\n0.607131 0.793962 0.201232 O\n0.417402 0.805868 0.696669 O\n0.431465 0.621770 0.386934 O\n0.773127 0.625390 0.794279 O\n0.212387 0.607288 0.196857 O\n0.382422 0.601248 0.893090 O\n0.801985 0.435873 0.290769 O\n0.622793 0.431956 0.617161 O\n0.583294 0.409525 0.104481 O\n0.213405 0.438861 0.713221 O\n0.390456 0.246416 0.292094 O\n0.584787 0.239308 0.805907 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O-Rb",
"density": 1.7888113689601188,
"density_atomic": 0.07641855512618764,
"volume": 601.9480468328876,
"volume_molar": 7.880469278771134,
"formula_full": "Rb2 Mg2 H24 Cl6 O12",
"formula_reduced": "RbMgH12(ClO2)3",
"formula_anonymous": "ABC3D6E12",
"energy": -226.4088041,
"energy_per_atom": -4.921930523913043,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.48080410000003,
"band_gap": 4.8651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.180000Z",
"spacegroup": 1
},
{
"id": "mp-777063",
"created_at": "2022-09-04T14:39:13.180137Z",
"structure_string": "Li10 Mn3 Cr3 Fe2 O16\n1.0\n5.966452 0.000000 0.000000\n-2.958089 5.284072 0.000000\n-0.104303 -0.317844 9.957484\nLi Mn Cr Fe O\n10 3 3 2 16\ndirect\n0.678289 0.325125 0.722034 Li\n0.821793 0.603301 0.936853 Li\n0.807530 0.199150 0.947310 Li\n0.394095 0.202327 0.939797 Li\n0.610866 0.822668 0.430728 Li\n0.307363 0.654339 0.220949 Li\n0.205361 0.403065 0.447255 Li\n0.988559 0.984688 0.017485 Li\n0.002464 0.005009 0.516822 Li\n0.191341 0.804050 0.439350 Li\n0.322309 0.164366 0.216747 Mn\n0.177547 0.337572 0.716420 Mn\n0.178698 0.830120 0.714323 Mn\n0.816291 0.658962 0.213760 Cr\n0.676279 0.832661 0.714551 Cr\n0.817790 0.162705 0.214513 Cr\n0.665352 0.345577 0.472107 Fe\n0.339315 0.668096 0.973170 Fe\n0.847587 0.160500 0.609072 O\n0.973279 0.489319 0.332886 O\n0.862820 0.688160 0.599204 O\n0.495543 0.024373 0.328001 O\n0.676238 0.338160 0.092134 O\n0.493518 0.492989 0.324525 O\n0.668513 0.835713 0.098151 O\n0.333634 0.199799 0.588649 O\n0.504063 0.508691 0.826094 O\n0.957351 0.982670 0.331719 O\n0.006213 0.967992 0.831148 O\n0.146973 0.303539 0.103345 O\n0.352511 0.700275 0.592071 O\n0.497061 0.983643 0.829866 O\n0.025295 0.482447 0.838035 O\n0.149583 0.832434 0.106142 O\n",
"nsites": 34,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.008873975849625,
"density_atomic": 0.10830398138284923,
"volume": 313.93121070786566,
"volume_molar": 5.560405705411725,
"formula_full": "Li10 Mn3 Cr3 Fe2 O16",
"formula_reduced": "Li10Mn3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D10E16",
"energy": -242.83865251,
"energy_per_atom": -7.142313309117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.33365251,
"band_gap": 0.5476999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0018134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.095000Z",
"spacegroup": 1
},
{
"id": "mp-1244946",
"created_at": "2022-09-04T14:39:14.205741Z",
"structure_string": "Ta50 N50\n1.0\n10.589784 0.002048 -0.198391\n0.002477 10.626465 -0.014221\n-0.191673 -0.005888 11.422804\nTa N\n50 50\ndirect\n0.832101 0.595915 0.121501 Ta\n0.229843 0.868081 0.065378 Ta\n0.559221 0.549166 0.144851 Ta\n0.066955 0.813114 0.262099 Ta\n0.103255 0.767038 0.775841 Ta\n0.114883 0.493815 0.221271 Ta\n0.336165 0.036344 0.345911 Ta\n0.197614 0.187017 0.147672 Ta\n0.714743 0.097644 0.923343 Ta\n0.933765 0.074887 0.409630 Ta\n0.038585 0.004529 0.931915 Ta\n0.139920 0.885991 0.500199 Ta\n0.870217 0.861617 0.580526 Ta\n0.472290 0.207198 0.790893 Ta\n0.777042 0.312620 0.760436 Ta\n0.384415 0.306105 0.318920 Ta\n0.639654 0.462027 0.372835 Ta\n0.745634 0.868130 0.129281 Ta\n0.493124 0.180940 0.533481 Ta\n0.012043 0.305282 0.995467 Ta\n0.640899 0.946838 0.371752 Ta\n0.261674 0.472307 0.004523 Ta\n0.419894 0.875832 0.551559 Ta\n0.574881 0.734517 0.972120 Ta\n0.257863 0.104246 0.614360 Ta\n0.747775 0.336750 0.032548 Ta\n0.949941 0.301768 0.260013 Ta\n0.308106 0.688914 0.373212 Ta\n0.157959 0.338806 0.490244 Ta\n0.494043 0.026661 0.049467 Ta\n0.863383 0.365623 0.526248 Ta\n0.770285 0.584165 0.843864 Ta\n0.633458 0.943115 0.727451 Ta\n0.444276 0.795801 0.194630 Ta\n0.681655 0.199261 0.279076 Ta\n0.437063 0.482032 0.539117 Ta\n0.458242 0.294648 0.083620 Ta\n0.820807 0.717632 0.341885 Ta\n0.840432 0.838667 0.864216 Ta\n0.708044 0.621833 0.575620 Ta\n0.216022 0.204638 0.867762 Ta\n0.008686 0.489504 0.762577 Ta\n0.919546 0.077528 0.146581 Ta\n0.514881 0.453856 0.907702 Ta\n0.285530 0.407637 0.734068 Ta\n0.399210 0.652588 0.736651 Ta\n0.742268 0.113292 0.574828 Ta\n0.149682 0.605960 0.553444 Ta\n0.985121 0.121791 0.693583 Ta\n0.358579 0.928395 0.816616 Ta\n0.193629 0.593689 0.733396 N\n0.803801 0.487146 0.678775 N\n0.245617 0.767419 0.218640 N\n0.066458 0.122004 0.260058 N\n0.422840 0.844144 0.003648 N\n0.012252 0.181373 0.862151 N\n0.133803 0.595675 0.075637 N\n0.213540 0.507899 0.390627 N\n0.355155 0.150937 0.981645 N\n0.000206 0.259874 0.435922 N\n0.572425 0.612631 0.835820 N\n0.533924 0.030772 0.862778 N\n0.877258 0.413667 0.887632 N\n0.321552 0.001926 0.169768 N\n0.075373 0.050281 0.548107 N\n0.043213 0.756036 0.600813 N\n0.626629 0.290807 0.873645 N\n0.544809 0.596778 0.629291 N\n0.021687 0.467707 0.575517 N\n0.712876 0.584611 0.256379 N\n0.548583 0.367536 0.234398 N\n0.981117 0.638541 0.266034 N\n0.052858 0.918285 0.110139 N\n0.922117 0.426543 0.122019 N\n0.583348 0.994588 0.546669 N\n0.341427 0.671862 0.553083 N\n0.146415 0.399261 0.874423 N\n0.486671 0.823431 0.721296 N\n0.959079 0.864652 0.406538 N\n0.976871 0.935941 0.757900 N\n0.504066 0.129593 0.344451 N\n0.580683 0.932857 0.190601 N\n0.957928 0.660865 0.825481 N\n0.190920 0.897149 0.890085 N\n0.291314 0.198528 0.449762 N\n0.844898 0.979780 0.997440 N\n0.755445 0.774000 0.704858 N\n0.260150 0.909617 0.655005 N\n0.288364 0.371175 0.163680 N\n0.431995 0.319248 0.644292 N\n0.719585 0.789528 0.474155 N\n0.790013 0.020987 0.268170 N\n0.201877 0.665441 0.008426 N\n0.625437 0.178615 0.086391 N\n0.152429 0.261295 0.664824 N\n0.785320 0.348511 0.357869 N\n0.780220 0.116603 0.752417 N\n0.442754 0.614097 0.260001 N\n0.782527 0.720497 0.995361 N\n0.449611 0.854522 0.372742 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ta",
"N"
],
"chemical_system": "N-Ta",
"density": 12.596235236609008,
"density_atomic": 0.07781946099152498,
"volume": 1285.0256057529184,
"volume_molar": 7.738605078048341,
"formula_full": "Ta50 N50",
"formula_reduced": "TaN",
"formula_anonymous": "AB",
"energy": -1093.09662869,
"energy_per_atom": -10.9309662869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1075.04662869,
"band_gap": 0.0438999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0195709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.535000Z",
"spacegroup": 1
}
]
}