HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10217",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10215",
"results": [
{
"id": "mp-1209131",
"created_at": "2022-09-04T14:44:16.205875Z",
"structure_string": "Sn27 Pd39\n1.0\n4.492706 -7.781594 0.000000\n4.492706 7.781594 0.000000\n0.000000 0.000000 17.134762\nSn Pd\n27 39\ndirect\n0.192869 0.306910 0.581758 Sn\n0.693090 0.885959 0.915092 Sn\n0.306910 0.192869 0.418242 Sn\n0.114041 0.807131 0.248425 Sn\n0.885959 0.693090 0.084908 Sn\n0.807131 0.114041 0.751575 Sn\n0.615753 0.305764 0.578064 Sn\n0.694236 0.309989 0.911397 Sn\n0.305764 0.615753 0.421936 Sn\n0.690011 0.384247 0.244731 Sn\n0.309989 0.694236 0.088603 Sn\n0.384247 0.690011 0.755269 Sn\n0.496954 0.000000 0.333333 Sn\n0.000000 0.496954 0.666667 Sn\n0.503046 0.503046 0.000000 Sn\n0.116086 0.310498 0.910814 Sn\n0.689502 0.805588 0.244148 Sn\n0.310498 0.116086 0.089186 Sn\n0.194412 0.883914 0.577481 Sn\n0.805588 0.689502 0.755852 Sn\n0.883914 0.194412 0.422519 Sn\n0.335385 0.167970 0.753372 Sn\n0.832030 0.167415 0.086706 Sn\n0.167970 0.335385 0.246628 Sn\n0.832585 0.664615 0.420039 Sn\n0.167415 0.832030 0.913294 Sn\n0.664615 0.832585 0.579961 Sn\n0.159845 0.337966 0.748216 Pd\n0.662034 0.821879 0.081549 Pd\n0.337966 0.159845 0.251784 Pd\n0.178121 0.840155 0.414882 Pd\n0.821879 0.662034 0.918451 Pd\n0.840155 0.178121 0.585118 Pd\n0.495327 0.000000 0.833333 Pd\n0.000000 0.495327 0.166667 Pd\n0.504673 0.504673 0.500000 Pd\n0.338618 0.178770 0.925069 Pd\n0.821230 0.159848 0.258402 Pd\n0.178770 0.338618 0.074931 Pd\n0.840152 0.661382 0.591736 Pd\n0.159848 0.821230 0.741598 Pd\n0.661382 0.840152 0.408264 Pd\n0.002040 0.000000 0.833333 Pd\n0.000000 0.002040 0.166667 Pd\n0.997960 0.997960 0.500000 Pd\n0.500586 0.000223 0.666328 Pd\n0.999777 0.500363 0.999662 Pd\n0.000223 0.500586 0.333672 Pd\n0.499637 0.499414 0.332995 Pd\n0.500363 0.999777 0.000338 Pd\n0.499414 0.499637 0.667005 Pd\n0.318673 0.659169 0.587153 Pd\n0.340831 0.659505 0.920486 Pd\n0.659169 0.318673 0.412847 Pd\n0.340495 0.681327 0.253819 Pd\n0.659505 0.340831 0.079514 Pd\n0.681327 0.340495 0.746181 Pd\n0.999945 0.000000 0.333333 Pd\n0.000000 0.999945 0.666667 Pd\n0.000055 0.000055 0.000000 Pd\n0.002910 0.505798 0.830051 Pd\n0.494202 0.497112 0.163384 Pd\n0.505798 0.002910 0.169949 Pd\n0.502888 0.997090 0.496718 Pd\n0.497112 0.494202 0.836616 Pd\n0.997090 0.502888 0.503282 Pd\n",
"nsites": 66,
"nelements": 2,
"elements": [
"Sn",
"Pd"
],
"chemical_system": "Pd-Sn",
"density": 10.194821114018216,
"density_atomic": 0.05508829053338486,
"volume": 1198.0767484516946,
"volume_molar": 10.931798212816995,
"formula_full": "Sn27 Pd39",
"formula_reduced": "Sn9Pd13",
"formula_anonymous": "A9B13",
"energy": -345.23280435,
"energy_per_atom": -5.230800065909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.23280435,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003076,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.901000Z",
"spacegroup": 152
},
{
"id": "mp-714921",
"created_at": "2022-09-04T14:44:16.772770Z",
"structure_string": "V12 O26\n1.0\n3.743201 0.000000 -0.000015\n0.000008 10.116512 -1.937453\n-0.000050 -0.001422 12.159766\nV O\n12 26\ndirect\n0.996643 0.365143 0.713416 V\n0.003468 0.634727 0.286258 V\n0.503471 0.365269 0.213743 V\n0.496645 0.634858 0.786586 V\n0.003062 0.363854 0.412735 V\n0.503056 0.636139 0.087268 V\n0.997147 0.636055 0.586987 V\n0.497158 0.363948 0.913010 V\n0.008229 0.998360 0.352953 V\n0.989927 0.000827 0.650232 V\n0.508222 0.001652 0.147051 V\n0.489951 0.999176 0.849766 V\n0.494306 0.197866 0.886888 O\n0.005973 0.197947 0.385632 O\n0.994304 0.802132 0.613114 O\n0.505971 0.802058 0.114366 O\n0.992786 0.198377 0.676269 O\n0.007570 0.801928 0.322350 O\n0.507569 0.198068 0.177650 O\n0.492794 0.801623 0.823731 O\n0.999663 0.408954 0.560130 O\n0.500391 0.408973 0.060508 O\n0.499661 0.591040 0.939872 O\n0.000390 0.591029 0.439490 O\n0.996815 0.384588 0.880181 O\n0.503296 0.385251 0.380143 O\n0.496811 0.615413 0.619821 O\n0.003295 0.614754 0.119852 O\n0.996624 0.589634 0.746507 O\n0.496620 0.410359 0.753493 O\n0.503471 0.589396 0.246545 O\n0.003466 0.410605 0.253452 O\n0.001058 0.000353 0.495715 O\n0.501060 0.999648 0.004282 O\n0.507485 0.999528 0.316486 O\n0.992082 0.000403 0.821664 O\n0.492070 0.999596 0.678327 O\n0.007491 0.000471 0.183528 O\n",
"nsites": 38,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.7046697992740203,
"density_atomic": 0.08252663866467884,
"volume": 460.45738218420723,
"volume_molar": 7.297208340774769,
"formula_full": "V12 O26",
"formula_reduced": "V6O13",
"formula_anonymous": "A6B13",
"energy": -328.60099986,
"energy_per_atom": -8.647394733157896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.33899986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993855,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.910000Z",
"spacegroup": 11
},
{
"id": "mp-1218365",
"created_at": "2022-09-04T14:44:16.778229Z",
"structure_string": "Sr1 Cr2 Bi1 O6\n1.0\n4.875503 -2.782346 0.000000\n4.875503 2.782346 0.000000\n3.287677 0.000000 4.550072\nSr Cr Bi O\n1 2 1 6\ndirect\n0.238980 0.238980 0.238980 Sr\n0.492714 0.492714 0.492714 Cr\n0.995457 0.995457 0.995457 Cr\n0.712655 0.712655 0.712655 Bi\n0.165525 0.330069 0.748606 O\n0.748606 0.165525 0.330069 O\n0.330069 0.748606 0.165525 O\n0.274304 0.806094 0.688596 O\n0.688596 0.274304 0.806094 O\n0.806094 0.688596 0.274304 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-O-Sr",
"density": 6.67986005755025,
"density_atomic": 0.0810067430764091,
"volume": 123.4465134657687,
"volume_molar": 7.434122804220945,
"formula_full": "Sr1 Cr2 Bi1 O6",
"formula_reduced": "SrCr2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -77.50046145,
"energy_per_atom": -7.750046145000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.38046145,
"band_gap": 0.0733999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0001993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.573000Z",
"spacegroup": 146
},
{
"id": "mp-626024",
"created_at": "2022-09-04T14:44:17.025073Z",
"structure_string": "H8 Se4 O16\n1.0\n4.746222 0.000000 0.000000\n0.000000 8.462318 0.000000\n0.000000 0.080055 9.253590\nH Se O\n8 4 16\ndirect\n0.597667 0.026511 0.791450 H\n0.097667 0.973489 0.208550 H\n0.526454 0.713818 0.007882 H\n0.026454 0.286182 0.992118 H\n0.512848 0.781174 0.501136 H\n0.012848 0.218826 0.498864 H\n0.944919 0.524742 0.704266 H\n0.444919 0.475258 0.295734 H\n0.092449 0.718354 0.116970 Se\n0.592449 0.281646 0.883030 Se\n0.945646 0.780871 0.611158 Se\n0.445646 0.219129 0.388842 Se\n0.245163 0.634014 0.255866 O\n0.745163 0.365986 0.744134 O\n0.790232 0.866155 0.747220 O\n0.290232 0.133845 0.252780 O\n0.823586 0.628367 0.043288 O\n0.323586 0.371633 0.956712 O\n0.212040 0.871214 0.533928 O\n0.712040 0.128786 0.466072 O\n0.336708 0.764541 0.982757 O\n0.836708 0.235459 0.017243 O\n0.701391 0.728722 0.479025 O\n0.201391 0.271278 0.520975 O\n0.953746 0.901276 0.162921 O\n0.453746 0.098724 0.837079 O\n0.089908 0.600424 0.663227 O\n0.589908 0.399576 0.336773 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"H",
"Se",
"O"
],
"chemical_system": "H-O-Se",
"density": 2.5908961765611345,
"density_atomic": 0.07533735847847661,
"volume": 371.66155763211975,
"volume_molar": 7.993565054076704,
"formula_full": "H8 Se4 O16",
"formula_reduced": "H2SeO4",
"formula_anonymous": "AB2C4",
"energy": -151.16300400999998,
"energy_per_atom": -5.398678714642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.17100401,
"band_gap": 3.393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.506000Z",
"spacegroup": 4
},
{
"id": "mp-1028728",
"created_at": "2022-09-04T14:44:15.761342Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671576 -2.895255 0.000000\n1.671576 2.895255 0.000000\n0.000000 0.000000 38.160078\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.000000 0.000000 0.331777 Te\n0.000000 0.000000 0.231764 Te\n0.000000 0.000000 0.469703 Mo\n0.000000 0.000000 0.093910 W\n0.333333 0.666667 0.281751 W\n0.333333 0.666667 0.657544 W\n0.000000 0.000000 0.701487 Se\n0.333333 0.666667 0.425969 Se\n0.333333 0.666667 0.513417 Se\n0.000000 0.000000 0.613592 Se\n0.333333 0.666667 0.054044 S\n0.333333 0.666667 0.133789 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.766314085945183,
"density_atomic": 0.03248845428901526,
"volume": 369.36198605352996,
"volume_molar": 18.536248928395953,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -87.03281143000001,
"energy_per_atom": -7.252734285833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.13881143,
"band_gap": 3.4284,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.294000Z",
"spacegroup": 156
},
{
"id": "mp-19860",
"created_at": "2022-09-04T14:44:15.776521Z",
"structure_string": "Ce2 Ti2 Ge2\n1.0\n4.062421 0.000000 0.000000\n0.000000 4.062421 0.000000\n0.000000 0.000000 7.845132\nCe Ti Ge\n2 2 2\ndirect\n0.000000 0.500000 0.354506 Ce\n0.500000 0.000000 0.645494 Ce\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.000000 0.230865 Ge\n0.000000 0.500000 0.769135 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ti",
"Ge"
],
"chemical_system": "Ce-Ge-Ti",
"density": 6.685312615046071,
"density_atomic": 0.04634267920289931,
"volume": 129.47028750173394,
"volume_molar": 12.994804926218508,
"formula_full": "Ce2 Ti2 Ge2",
"formula_reduced": "CeTiGe",
"formula_anonymous": "ABC",
"energy": -40.36063356,
"energy_per_atom": -6.72677226,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.36063356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8563863,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.319000Z",
"spacegroup": 129
},
{
"id": "mp-1016882",
"created_at": "2022-09-04T14:44:15.781875Z",
"structure_string": "Cd1 Os1 O3\n1.0\n3.942935 0.000000 0.000000\n0.000000 3.942935 0.000000\n0.000000 0.000000 3.942935\nCd Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cd",
"Os",
"O"
],
"chemical_system": "Cd-O-Os",
"density": 9.498405606100683,
"density_atomic": 0.08156637303427394,
"volume": 61.29977114342224,
"volume_molar": 7.383117007629497,
"formula_full": "Cd1 Os1 O3",
"formula_reduced": "CdOsO3",
"formula_anonymous": "ABC3",
"energy": -32.20624478,
"energy_per_atom": -6.441248956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.14524478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0344059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.027000Z",
"spacegroup": 221
},
{
"id": "mp-1099682",
"created_at": "2022-09-04T14:44:15.785570Z",
"structure_string": "Ba4 Sr28 Ti32 O80\n1.0\n-0.011455 0.011024 11.314798\n11.283031 -0.007520 -0.011503\n-5.644471 15.839322 -5.636832\nBa Sr Ti O\n4 28 32 80\ndirect\n0.308179 0.060962 0.122202 Ba\n0.307212 0.562850 0.122015 Ba\n0.808145 0.062830 0.121440 Ba\n0.058013 0.809144 0.121682 Ba\n0.304643 0.057613 0.612563 Sr\n0.305662 0.562558 0.615014 Sr\n0.804679 0.062521 0.614546 Sr\n0.805819 0.556411 0.113497 Sr\n0.805644 0.560898 0.614883 Sr\n0.191366 0.440922 0.385389 Sr\n0.191830 0.441634 0.886025 Sr\n0.189992 0.938123 0.382639 Sr\n0.189970 0.938298 0.884378 Sr\n0.690468 0.442402 0.384652 Sr\n0.689441 0.438190 0.883012 Sr\n0.689548 0.938766 0.382881 Sr\n0.689825 0.938936 0.884548 Sr\n0.054238 0.306392 0.114165 Sr\n0.055765 0.304718 0.613593 Sr\n0.056281 0.803711 0.616145 Sr\n0.555791 0.308354 0.114565 Sr\n0.556996 0.303087 0.614202 Sr\n0.556400 0.804155 0.116269 Sr\n0.555894 0.803189 0.614771 Sr\n0.438289 0.190533 0.384378 Sr\n0.441090 0.194729 0.884930 Sr\n0.440280 0.695216 0.384571 Sr\n0.440478 0.696901 0.884036 Sr\n0.941896 0.196375 0.384396 Sr\n0.939084 0.195602 0.882861 Sr\n0.942319 0.695236 0.387516 Sr\n0.941534 0.696650 0.885189 Sr\n0.996484 0.000083 0.997628 Ti\n0.997901 0.999477 0.499439 Ti\n0.995963 0.498013 0.997745 Ti\n0.998739 0.500614 0.500887 Ti\n0.496628 0.999901 0.998449 Ti\n0.498288 0.998866 0.499437 Ti\n0.498257 0.499920 0.998886 Ti\n0.498758 0.498759 0.500160 Ti\n0.247435 0.249367 0.998543 Ti\n0.248100 0.249931 0.499442 Ti\n0.248447 0.750256 0.998813 Ti\n0.248353 0.749914 0.500159 Ti\n0.746927 0.250207 0.998311 Ti\n0.749118 0.250699 0.499468 Ti\n0.745896 0.748040 0.997896 Ti\n0.749248 0.750963 0.500504 Ti\n0.118786 0.115845 0.252629 Ti\n0.114369 0.109579 0.749100 Ti\n0.119380 0.611707 0.251628 Ti\n0.113320 0.611112 0.749748 Ti\n0.624286 0.112062 0.252197 Ti\n0.617444 0.110154 0.748794 Ti\n0.620279 0.612238 0.251676 Ti\n0.612446 0.612910 0.749040 Ti\n0.369613 0.388043 0.252104 Ti\n0.365065 0.389325 0.749005 Ti\n0.373228 0.887959 0.253306 Ti\n0.366513 0.889394 0.749448 Ti\n0.869867 0.393494 0.251487 Ti\n0.861949 0.388992 0.749119 Ti\n0.869748 0.882534 0.251666 Ti\n0.866449 0.887299 0.749238 Ti\n0.118273 0.120662 0.491236 O\n0.118793 0.122712 0.992658 O\n0.120711 0.622843 0.495557 O\n0.119510 0.620889 0.993037 O\n0.619223 0.121987 0.491837 O\n0.618983 0.123839 0.994228 O\n0.618354 0.620648 0.490984 O\n0.619067 0.620477 0.992726 O\n0.121167 0.373771 0.001585 O\n0.126944 0.379045 0.507647 O\n0.122922 0.875803 0.000785 O\n0.126370 0.878289 0.506164 O\n0.623813 0.376974 0.003241 O\n0.626704 0.378096 0.505863 O\n0.621627 0.874596 0.003517 O\n0.627021 0.878384 0.506565 O\n0.368874 0.120785 0.492836 O\n0.369832 0.123140 0.992770 O\n0.370211 0.621204 0.494295 O\n0.371888 0.623084 0.993832 O\n0.869968 0.121753 0.493411 O\n0.869622 0.124274 0.992729 O\n0.870316 0.622326 0.495224 O\n0.867209 0.619731 0.991847 O\n0.375653 0.375660 0.002881 O\n0.377867 0.378588 0.509442 O\n0.374973 0.875859 0.002121 O\n0.376617 0.877145 0.506745 O\n0.871751 0.375842 0.000654 O\n0.877581 0.378608 0.507271 O\n0.871616 0.875958 0.000982 O\n0.878760 0.879580 0.510362 O\n0.062346 0.080559 0.130746 O\n0.065718 0.084593 0.630018 O\n0.054851 0.568078 0.128368 O\n0.062632 0.580277 0.629432 O\n0.562100 0.081870 0.131428 O\n0.561091 0.081012 0.628440 O\n0.567911 0.576582 0.130397 O\n0.564878 0.581205 0.628885 O\n0.428824 0.413621 0.371142 O\n0.431284 0.418938 0.868428 O\n0.433800 0.917945 0.373273 O\n0.432549 0.923630 0.870022 O\n0.933285 0.423821 0.372067 O\n0.932458 0.421329 0.868573 O\n0.929512 0.914136 0.371872 O\n0.930300 0.922562 0.869214 O\n0.312790 0.305593 0.129995 O\n0.310305 0.294035 0.630012 O\n0.316411 0.808727 0.130138 O\n0.310686 0.799433 0.629105 O\n0.813106 0.311104 0.128707 O\n0.811868 0.299196 0.628475 O\n0.809667 0.796492 0.130015 O\n0.808239 0.796509 0.629188 O\n0.184430 0.207783 0.372793 O\n0.182016 0.200554 0.867995 O\n0.182075 0.698664 0.372411 O\n0.183123 0.697283 0.869675 O\n0.688736 0.207229 0.370583 O\n0.677941 0.198628 0.868891 O\n0.690962 0.702967 0.371492 O\n0.679812 0.697919 0.868888 O\n0.499798 0.007215 0.258538 O\n0.471024 0.020625 0.747543 O\n0.490684 0.510587 0.257876 O\n0.472840 0.516808 0.747197 O\n0.997779 0.003003 0.257132 O\n0.972745 0.016281 0.747187 O\n0.974715 0.524856 0.253335 O\n0.972531 0.519003 0.748415 O\n0.232715 0.490381 0.252564 O\n0.223002 0.479229 0.748571 O\n0.249193 0.005316 0.257897 O\n0.222257 0.980349 0.749109 O\n0.723968 0.472775 0.251226 O\n0.722788 0.479598 0.748307 O\n0.741865 0.992936 0.251864 O\n0.722114 0.980643 0.748633 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 4.774139524695182,
"density_atomic": 0.0712043104614063,
"volume": 2022.349476694251,
"volume_molar": 8.457550843447999,
"formula_full": "Ba4 Sr28 Ti32 O80",
"formula_reduced": "BaSr7Ti8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1172.42859139,
"energy_per_atom": -8.141865217986112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.46859139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3342767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.671000Z",
"spacegroup": 1
},
{
"id": "mp-757421",
"created_at": "2022-09-04T14:44:15.797826Z",
"structure_string": "Li4 Cr6 Si6 O20\n1.0\n2.441735 8.212860 0.000000\n-2.441735 8.212860 0.000000\n0.000000 0.588373 10.346862\nLi Cr Si O\n4 6 6 20\ndirect\n0.270528 0.834703 0.527311 Li\n0.834703 0.270528 0.027311 Li\n0.165297 0.729472 0.972689 Li\n0.729472 0.165297 0.472689 Li\n0.379471 0.923771 0.787946 Cr\n0.923771 0.379471 0.287946 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.076229 0.620529 0.712054 Cr\n0.620529 0.076229 0.212054 Cr\n0.850600 0.451236 0.600815 Si\n0.451236 0.850600 0.100815 Si\n0.548764 0.149400 0.899185 Si\n0.149400 0.548764 0.399185 Si\n0.821675 0.178325 0.750000 Si\n0.178325 0.821675 0.250000 Si\n0.045103 0.049194 0.855305 O\n0.664106 0.450362 0.659573 O\n0.049194 0.045103 0.355305 O\n0.450362 0.664106 0.159573 O\n0.188512 0.115456 0.602165 O\n0.607199 0.708831 0.956947 O\n0.115456 0.188512 0.102165 O\n0.708831 0.607199 0.456947 O\n0.762917 0.670524 0.686852 O\n0.670524 0.762917 0.186852 O\n0.329476 0.237083 0.813148 O\n0.237083 0.329476 0.313148 O\n0.291169 0.392801 0.543053 O\n0.884544 0.811488 0.897835 O\n0.392801 0.291169 0.043053 O\n0.811488 0.884544 0.397835 O\n0.549638 0.335894 0.840427 O\n0.950806 0.954897 0.644695 O\n0.335894 0.549638 0.340427 O\n0.954897 0.950806 0.144695 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.314168131021145,
"density_atomic": 0.08675028298405385,
"volume": 414.9842370729488,
"volume_molar": 6.941926357873634,
"formula_full": "Li4 Cr6 Si6 O20",
"formula_reduced": "Li2Cr3Si3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -293.11672502,
"energy_per_atom": -8.142131250555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.38272502,
"band_gap": 1.9814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.001572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.081000Z",
"spacegroup": 15
},
{
"id": "mp-1203441",
"created_at": "2022-09-04T14:44:15.806326Z",
"structure_string": "Si32 C12 Cl80\n1.0\n5.642104 16.172917 0.000000\n-5.642104 16.172917 0.000000\n0.000000 9.255360 18.624148\nSi C Cl\n32 12 80\ndirect\n0.013095 0.838569 0.700779 Si\n0.161431 0.986905 0.799221 Si\n0.986905 0.161431 0.299221 Si\n0.838569 0.013095 0.200779 Si\n0.097238 0.613982 0.662665 Si\n0.386018 0.902762 0.837335 Si\n0.902762 0.386018 0.337335 Si\n0.613982 0.097238 0.162665 Si\n0.315121 0.440366 0.540025 Si\n0.559634 0.684879 0.959975 Si\n0.684879 0.559634 0.459975 Si\n0.440366 0.315121 0.040025 Si\n0.368064 0.258465 0.476295 Si\n0.741535 0.631936 0.023705 Si\n0.631936 0.741535 0.523705 Si\n0.258465 0.368064 0.976295 Si\n0.313600 0.488845 0.374425 Si\n0.511155 0.686400 0.125575 Si\n0.686400 0.511155 0.625575 Si\n0.488845 0.313600 0.874425 Si\n0.103675 0.562213 0.514782 Si\n0.437787 0.896325 0.985218 Si\n0.896325 0.437787 0.485218 Si\n0.562213 0.103675 0.014782 Si\n0.076521 0.762690 0.545681 Si\n0.237310 0.923479 0.954319 Si\n0.923479 0.237310 0.454319 Si\n0.762690 0.076521 0.045681 Si\n0.817267 0.896594 0.655968 Si\n0.103406 0.182733 0.844032 Si\n0.182733 0.103406 0.344032 Si\n0.896594 0.817267 0.155968 Si\n0.992949 0.792154 0.644419 C\n0.207846 0.007051 0.855581 C\n0.007051 0.207846 0.355581 C\n0.792154 0.992949 0.144419 C\n0.144019 0.599001 0.563832 C\n0.400999 0.855981 0.936168 C\n0.855981 0.400999 0.436168 C\n0.599001 0.144019 0.063832 C\n0.279519 0.427583 0.471001 C\n0.572417 0.720481 0.028999 C\n0.720481 0.572417 0.528999 C\n0.427583 0.279519 0.971001 C\n0.870900 0.030956 0.698614 Cl\n0.969044 0.129100 0.801386 Cl\n0.129100 0.969044 0.301386 Cl\n0.030956 0.870900 0.198614 Cl\n0.177184 0.787065 0.672059 Cl\n0.212935 0.822816 0.827941 Cl\n0.822816 0.212935 0.327941 Cl\n0.787065 0.177184 0.172059 Cl\n0.007609 0.757693 0.806247 Cl\n0.242307 0.992391 0.693753 Cl\n0.992391 0.242307 0.193753 Cl\n0.757693 0.007609 0.306247 Cl\n0.020568 0.555489 0.736962 Cl\n0.444511 0.979432 0.763038 Cl\n0.979432 0.444511 0.263038 Cl\n0.555489 0.020568 0.236962 Cl\n0.255399 0.517451 0.697409 Cl\n0.482549 0.744601 0.802591 Cl\n0.744601 0.482549 0.302591 Cl\n0.517451 0.255399 0.197409 Cl\n0.459648 0.420240 0.507873 Cl\n0.579760 0.540352 0.992127 Cl\n0.540352 0.579760 0.492127 Cl\n0.420240 0.459648 0.007873 Cl\n0.359241 0.301209 0.627409 Cl\n0.698791 0.640759 0.872591 Cl\n0.640759 0.698791 0.372591 Cl\n0.301209 0.359241 0.127409 Cl\n0.364519 0.237493 0.388068 Cl\n0.762507 0.635481 0.111932 Cl\n0.635481 0.762507 0.611932 Cl\n0.237493 0.364519 0.888068 Cl\n0.304060 0.193919 0.561681 Cl\n0.806081 0.695940 0.938319 Cl\n0.695940 0.806081 0.438319 Cl\n0.193919 0.304060 0.061681 Cl\n0.555737 0.130675 0.481247 Cl\n0.869325 0.444263 0.018753 Cl\n0.444263 0.869325 0.518753 Cl\n0.130675 0.555737 0.981247 Cl\n0.253978 0.651450 0.370048 Cl\n0.348550 0.746022 0.129952 Cl\n0.746022 0.348550 0.629952 Cl\n0.651450 0.253978 0.870048 Cl\n0.226025 0.533346 0.303053 Cl\n0.466654 0.773975 0.196947 Cl\n0.773975 0.466654 0.696947 Cl\n0.533346 0.226025 0.803053 Cl\n0.503540 0.361004 0.334009 Cl\n0.638996 0.496460 0.165991 Cl\n0.496460 0.638996 0.665991 Cl\n0.361004 0.503540 0.834009 Cl\n0.983639 0.703877 0.441520 Cl\n0.296123 0.016361 0.058480 Cl\n0.016361 0.296123 0.558480 Cl\n0.703877 0.983639 0.941520 Cl\n0.025882 0.502130 0.583530 Cl\n0.497870 0.974118 0.916470 Cl\n0.974118 0.497870 0.416470 Cl\n0.502130 0.025882 0.083530 Cl\n0.954558 0.903852 0.473103 Cl\n0.096148 0.045442 0.026897 Cl\n0.045442 0.096148 0.526897 Cl\n0.903852 0.954558 0.973103 Cl\n0.214604 0.752423 0.512040 Cl\n0.247577 0.785396 0.987960 Cl\n0.785396 0.247577 0.487960 Cl\n0.752423 0.214604 0.012040 Cl\n0.736292 0.900474 0.761775 Cl\n0.099526 0.263708 0.738225 Cl\n0.263708 0.099526 0.238225 Cl\n0.900474 0.736292 0.261775 Cl\n0.706633 0.081667 0.607716 Cl\n0.918333 0.293367 0.892284 Cl\n0.293367 0.918333 0.392284 Cl\n0.081667 0.706633 0.107716 Cl\n0.796348 0.825678 0.613926 Cl\n0.174322 0.203652 0.886074 Cl\n0.203652 0.174322 0.386074 Cl\n0.825678 0.796348 0.113926 Cl\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Si",
"C",
"Cl"
],
"chemical_system": "C-Cl-Si",
"density": 1.8951548917815804,
"density_atomic": 0.03648260410335067,
"volume": 3398.8801799543544,
"volume_molar": 16.506882959725203,
"formula_full": "Si32 C12 Cl80",
"formula_reduced": "Si8C3Cl20",
"formula_anonymous": "A3B8C20",
"energy": -602.63831155,
"energy_per_atom": -4.859986383467742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -553.51831155,
"band_gap": 4.6567,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2867103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.930000Z",
"spacegroup": 15
},
{
"id": "mp-1191990",
"created_at": "2022-09-04T14:44:15.822883Z",
"structure_string": "Dy6 Re2 O14\n1.0\n5.263470 3.726421 0.000000\n-5.263470 3.726421 0.000000\n0.000000 0.000000 7.457369\nDy Re O\n6 2 14\ndirect\n0.519175 0.519175 0.250000 Dy\n0.480825 0.480825 0.750000 Dy\n0.999604 0.465527 0.499659 Dy\n0.534473 0.000396 0.500341 Dy\n0.000396 0.534473 0.999659 Dy\n0.465527 0.999604 0.000341 Dy\n0.001588 0.001588 0.250000 Re\n0.998412 0.998412 0.750000 Re\n0.064508 0.316802 0.219729 O\n0.683198 0.935492 0.780271 O\n0.935492 0.683198 0.719729 O\n0.316802 0.064508 0.280271 O\n0.676562 0.920696 0.221328 O\n0.079304 0.323438 0.778672 O\n0.323438 0.079304 0.721328 O\n0.920696 0.676562 0.278672 O\n0.369866 0.630134 0.500000 O\n0.630134 0.369866 0.000000 O\n0.364047 0.635953 0.000000 O\n0.635953 0.364047 0.500000 O\n0.929200 0.070800 0.500000 O\n0.070800 0.929200 0.000000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Dy",
"Re",
"O"
],
"chemical_system": "Dy-O-Re",
"density": 8.919852947404694,
"density_atomic": 0.0752043533877807,
"volume": 292.5362563329291,
"volume_molar": 8.007702332001548,
"formula_full": "Dy6 Re2 O14",
"formula_reduced": "Dy3ReO7",
"formula_anonymous": "AB3C7",
"energy": -195.85222016999995,
"energy_per_atom": -8.902373644090908,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.23422017,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.703000Z",
"spacegroup": 20
},
{
"id": "mp-1347348",
"created_at": "2022-09-04T14:44:17.238663Z",
"structure_string": "Ca2 Bi2 As2 O12\n1.0\n5.178352 0.000000 0.000000\n0.000000 7.143984 0.000000\n0.000000 1.758204 7.342708\nCa Bi As O\n2 2 2 12\ndirect\n0.767591 0.245835 0.926104 Ca\n0.267591 0.754165 0.073896 Ca\n0.220192 0.589083 0.590687 Bi\n0.720192 0.410917 0.409313 Bi\n0.805873 0.780398 0.784397 As\n0.305873 0.219602 0.215603 As\n0.528396 0.402074 0.678479 O\n0.983268 0.569545 0.877280 O\n0.457773 0.164675 0.429199 O\n0.492330 0.676073 0.371178 O\n0.973999 0.233327 0.225502 O\n0.028396 0.597926 0.321521 O\n0.473999 0.766673 0.774498 O\n0.992330 0.323927 0.628822 O\n0.382552 0.072284 0.076028 O\n0.483268 0.430455 0.122720 O\n0.882552 0.927716 0.923972 O\n0.957773 0.835325 0.570801 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Bi",
"As",
"O"
],
"chemical_system": "As-Bi-Ca-O",
"density": 5.134707160278039,
"density_atomic": 0.06626500051463409,
"volume": 271.6366084691246,
"volume_molar": 9.087966065389313,
"formula_full": "Ca2 Bi2 As2 O12",
"formula_reduced": "CaBiAsO6",
"formula_anonymous": "ABCD6",
"energy": -114.79630577,
"energy_per_atom": -6.377572542777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.55230577,
"band_gap": 0.4227000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.809000Z",
"spacegroup": 4
}
]
}