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_theoretical&page=12186",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12184",
"results": [
{
"id": "mp-773182",
"created_at": "2022-09-04T14:42:42.168218Z",
"structure_string": "Li8 Cr6 Sn10 O32\n1.0\n-3.102950 5.374478 -0.000009\n0.021418 0.012372 9.938508\n9.246211 5.338299 0.027045\nLi Cr Sn O\n8 6 10 32\ndirect\n0.500012 0.890264 0.168933 Li\n0.000013 0.890268 0.668932 Li\n0.500010 0.988562 0.490097 Li\n0.000009 0.988588 0.990077 Li\n0.499997 0.497546 0.491619 Li\n0.000002 0.497559 0.991634 Li\n0.000017 0.404241 0.332641 Li\n0.500017 0.404258 0.832647 Li\n0.000031 0.214752 0.831503 Cr\n0.744824 0.713305 0.915352 Cr\n0.255193 0.713303 0.915358 Cr\n0.500044 0.214613 0.331525 Cr\n0.244804 0.713189 0.415386 Cr\n0.755211 0.713180 0.415400 Cr\n0.500010 0.496049 0.170870 Sn\n0.000008 0.496076 0.670853 Sn\n0.000002 0.713778 0.169305 Sn\n0.500000 0.713795 0.669299 Sn\n0.000008 0.985601 0.341112 Sn\n0.500011 0.985639 0.841114 Sn\n0.746886 0.215555 0.085436 Sn\n0.246867 0.215558 0.585424 Sn\n0.253136 0.215555 0.085449 Sn\n0.753150 0.215560 0.585436 Sn\n0.500007 0.345181 0.016298 O\n0.000007 0.345191 0.516284 O\n0.500019 0.103618 0.170877 O\n0.000018 0.103661 0.670900 O\n0.500015 0.314327 0.495858 O\n0.000018 0.314354 0.995873 O\n0.500002 0.806146 0.495530 O\n0.000007 0.806181 0.995528 O\n0.000009 0.094480 0.161439 O\n0.500008 0.094497 0.661420 O\n0.500005 0.602725 0.338094 O\n0.000009 0.602746 0.838080 O\n0.000003 0.607427 0.337567 O\n0.500008 0.607468 0.837548 O\n0.000007 0.830228 0.483583 O\n0.500013 0.830260 0.983566 O\n0.758136 0.596335 0.078206 O\n0.258150 0.596316 0.578206 O\n0.241873 0.596332 0.078211 O\n0.741852 0.596310 0.578211 O\n0.723968 0.344444 0.240873 O\n0.223958 0.344475 0.740861 O\n0.276076 0.344440 0.240882 O\n0.776090 0.344471 0.740873 O\n0.225766 0.838236 0.262340 O\n0.725779 0.838257 0.762318 O\n0.774245 0.838235 0.262346 O\n0.274232 0.838258 0.762324 O\n0.258901 0.098538 0.420136 O\n0.758963 0.098607 0.920104 O\n0.741126 0.098536 0.420146 O\n0.241066 0.098602 0.920113 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-O-Sn",
"density": 5.211292681916319,
"density_atomic": 0.08504152466394983,
"volume": 658.5018345013175,
"volume_molar": 7.081412032294926,
"formula_full": "Li8 Cr6 Sn10 O32",
"formula_reduced": "Li4Cr3Sn5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -395.06207928,
"energy_per_atom": -7.0546799871428565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.08407928,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.003558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.887000Z",
"spacegroup": 8
},
{
"id": "mp-1222829",
"created_at": "2022-09-04T14:42:42.309046Z",
"structure_string": "La4 Se4 S4\n1.0\n4.178341 0.000000 0.000000\n0.000000 8.392393 0.000000\n0.000000 0.037051 8.405504\nLa Se S\n4 4 4\ndirect\n0.282742 0.627573 0.713048 La\n0.782742 0.872427 0.286952 La\n0.717258 0.372427 0.286952 La\n0.217258 0.127573 0.713048 La\n0.315938 0.880985 0.002028 Se\n0.815938 0.619015 0.997972 Se\n0.684062 0.119015 0.997972 Se\n0.184062 0.380985 0.002028 Se\n0.260272 0.625650 0.365877 S\n0.760272 0.874350 0.634123 S\n0.739728 0.374350 0.634123 S\n0.239728 0.125650 0.365877 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Se",
"S"
],
"chemical_system": "La-S-Se",
"density": 5.632158163012999,
"density_atomic": 0.0407125020634361,
"volume": 294.7497547879083,
"volume_molar": 14.79187093590223,
"formula_full": "La4 Se4 S4",
"formula_reduced": "LaSeS",
"formula_anonymous": "ABC",
"energy": -76.15156342,
"energy_per_atom": -6.345963618333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.25156342,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021103,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.043000Z",
"spacegroup": 14
},
{
"id": "mp-1207386",
"created_at": "2022-09-04T14:42:42.164802Z",
"structure_string": "Zr4 N4 F4\n1.0\n5.372457 0.000000 0.000000\n0.000000 5.440385 0.000000\n0.000000 0.919332 5.375960\nZr N F\n4 4 4\ndirect\n0.478629 0.679328 0.715859 Zr\n0.521371 0.320672 0.284141 Zr\n0.978629 0.320672 0.784141 Zr\n0.021371 0.679328 0.215859 Zr\n0.247190 0.462077 0.509153 N\n0.752810 0.537923 0.490847 N\n0.747190 0.537923 0.990847 N\n0.252810 0.462077 0.009153 N\n0.171469 0.950679 0.841458 F\n0.828531 0.049321 0.158542 F\n0.671469 0.049321 0.658542 F\n0.328531 0.950679 0.341458 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"N",
"F"
],
"chemical_system": "F-N-Zr",
"density": 5.251384615409811,
"density_atomic": 0.07636997257940069,
"volume": 157.12981941330128,
"volume_molar": 7.885482417502341,
"formula_full": "Zr4 N4 F4",
"formula_reduced": "ZrNF",
"formula_anonymous": "ABC",
"energy": -108.14216249,
"energy_per_atom": -9.011846874166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.85016249,
"band_gap": 2.0644000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.100000Z",
"spacegroup": 14
},
{
"id": "mp-755705",
"created_at": "2022-09-04T14:42:42.165944Z",
"structure_string": "Sr2 La2 I10\n1.0\n4.686221 0.000000 0.000000\n0.000000 9.344847 0.000000\n0.000000 0.625721 15.065873\nSr La I\n2 2 10\ndirect\n0.750000 0.081706 0.858519 Sr\n0.250000 0.918294 0.141481 Sr\n0.250000 0.418637 0.653438 La\n0.750000 0.581363 0.346562 La\n0.250000 0.074890 0.679717 I\n0.750000 0.148737 0.075105 I\n0.750000 0.320084 0.514493 I\n0.250000 0.351717 0.865365 I\n0.250000 0.372206 0.289128 I\n0.750000 0.627794 0.710872 I\n0.750000 0.648283 0.134635 I\n0.250000 0.679916 0.485507 I\n0.250000 0.851263 0.924895 I\n0.750000 0.925110 0.320283 I\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"I"
],
"chemical_system": "I-La-Sr",
"density": 4.334281372688509,
"density_atomic": 0.021219677172119755,
"volume": 659.7649854161971,
"volume_molar": 28.379982933540614,
"formula_full": "Sr2 La2 I10",
"formula_reduced": "SrLaI5",
"formula_anonymous": "ABC5",
"energy": -54.52430909,
"energy_per_atom": -3.8945935064285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.73430909,
"band_gap": 2.0815,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.877000Z",
"spacegroup": 11
},
{
"id": "mp-753805",
"created_at": "2022-09-04T14:42:42.186428Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n8.368864 0.101259 0.001791\n0.471114 5.192854 6.398180\n-0.468350 -5.193741 6.398727\nLi V P C O\n4 4 4 4 28\ndirect\n0.099871 0.530141 0.719879 Li\n0.099890 0.030089 0.219843 Li\n0.900118 0.469926 0.280058 Li\n0.900151 0.969834 0.780136 Li\n0.322875 0.269419 0.480672 V\n0.677087 0.730685 0.519396 V\n0.323090 0.769401 0.980735 V\n0.677031 0.230583 0.019324 V\n0.423079 0.498751 0.751380 P\n0.423103 0.998773 0.251416 P\n0.576916 0.501202 0.248678 P\n0.576907 0.001249 0.748606 P\n0.051112 0.700747 0.049307 C\n0.051045 0.200670 0.549306 C\n0.948904 0.299255 0.950648 C\n0.948924 0.799285 0.450654 C\n0.077045 0.824994 0.925289 O\n0.076903 0.324943 0.425322 O\n0.923046 0.175038 0.074691 O\n0.923041 0.675046 0.574682 O\n0.081373 0.342306 0.907635 O\n0.081383 0.842313 0.407661 O\n0.918614 0.657806 0.092214 O\n0.918584 0.157649 0.592314 O\n0.190387 0.626864 0.123078 O\n0.190351 0.126819 0.623064 O\n0.809607 0.373141 0.876923 O\n0.809614 0.873147 0.376896 O\n0.438201 0.413552 0.336451 O\n0.438228 0.913617 0.836443 O\n0.561799 0.586408 0.663556 O\n0.561783 0.086371 0.163560 O\n0.496258 0.357891 0.892651 O\n0.496206 0.857953 0.392765 O\n0.503744 0.642041 0.107387 O\n0.503714 0.142075 0.607337 O\n0.309607 0.433670 0.627449 O\n0.309701 0.933699 0.127436 O\n0.309296 0.622812 0.816070 O\n0.309257 0.122813 0.316067 O\n0.690707 0.377178 0.183954 O\n0.690727 0.877186 0.683938 O\n0.690351 0.566349 0.372583 O\n0.690369 0.066307 0.872545 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.5448935908015202,
"density_atomic": 0.07919787384492039,
"volume": 555.570470062841,
"volume_molar": 7.6039172109495325,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.73744499000003,
"energy_per_atom": -7.857669204318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.70144499,
"band_gap": 1.0886,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.413000Z",
"spacegroup": 11
},
{
"id": "mp-1218418",
"created_at": "2022-09-04T14:42:42.189576Z",
"structure_string": "Sr3 Se2 Cl2 O6\n1.0\n2.819241 6.692556 0.000000\n-2.819241 6.692556 0.000000\n0.000000 0.738039 6.746359\nSr Se Cl O\n3 2 2 6\ndirect\n0.286516 0.288662 0.212100 Sr\n0.711338 0.713484 0.787900 Sr\n0.982717 0.017283 0.000000 Sr\n0.401711 0.405261 0.735114 Se\n0.594739 0.598289 0.264886 Se\n0.160354 0.160949 0.624686 Cl\n0.839051 0.839646 0.375314 Cl\n0.878000 0.408126 0.115339 O\n0.404655 0.879764 0.114778 O\n0.120236 0.595345 0.885222 O\n0.591874 0.122000 0.884661 O\n0.475558 0.469748 0.228340 O\n0.530252 0.524442 0.771660 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Sr",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Sr",
"density": 3.8332586283005528,
"density_atomic": 0.051064571524031196,
"volume": 254.5796353912839,
"volume_molar": 11.793187684275303,
"formula_full": "Sr3 Se2 Cl2 O6",
"formula_reduced": "Sr3Se2(ClO3)2",
"formula_anonymous": "A2B2C3D6",
"energy": -77.57446336999999,
"energy_per_atom": -5.967266413076922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.22446337,
"band_gap": 4.2893,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.135000Z",
"spacegroup": 5
},
{
"id": "mp-1175072",
"created_at": "2022-09-04T14:42:42.193428Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n8.827917 0.000000 0.000000\n0.000000 5.034130 0.000000\n0.000000 1.638964 4.845633\nLi Mn Co O\n7 2 3 12\ndirect\n0.992349 0.500000 0.500000 Li\n0.835506 0.000000 0.500000 Li\n0.674571 0.500000 0.500000 Li\n0.503896 0.000000 0.500000 Li\n0.162258 0.000000 0.500000 Li\n0.332463 0.500000 0.500000 Li\n0.832862 0.500000 0.000000 Li\n0.996774 0.000000 0.000000 Mn\n0.503404 0.500000 0.000000 Mn\n0.675178 0.000000 0.000000 Co\n0.332383 0.000000 0.000000 Co\n0.153171 0.500000 0.000000 Co\n0.009264 0.757442 0.773090 O\n0.842449 0.223477 0.766235 O\n0.653299 0.746749 0.776897 O\n0.498846 0.260300 0.771754 O\n0.159209 0.235238 0.770899 O\n0.339525 0.742396 0.781009 O\n0.009264 0.242558 0.226910 O\n0.842449 0.776523 0.233765 O\n0.653299 0.253251 0.223103 O\n0.498846 0.739700 0.228246 O\n0.159209 0.764762 0.229101 O\n0.339525 0.257604 0.218991 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.065715725587679,
"density_atomic": 0.11144948235090382,
"volume": 215.34420343411642,
"volume_molar": 5.403471270543019,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.15773923,
"energy_per_atom": -6.5899058012500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.66373923,
"band_gap": 1.6536,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.183000Z",
"spacegroup": 3
},
{
"id": "mp-1210540",
"created_at": "2022-09-04T14:42:42.200844Z",
"structure_string": "Nb6 N4 Cl14 O10\n1.0\n4.384476 9.354485 0.000000\n-4.384476 9.354485 0.000000\n0.000000 2.784150 10.674627\nNb N Cl O\n6 4 14 10\ndirect\n0.819364 0.236720 0.952533 Nb\n0.180636 0.763280 0.047467 Nb\n0.763280 0.180636 0.547467 Nb\n0.236720 0.819364 0.452533 Nb\n0.456891 0.543109 0.750000 Nb\n0.543109 0.456891 0.250000 Nb\n0.166281 0.200985 0.613581 N\n0.833719 0.799015 0.386419 N\n0.799015 0.833719 0.886419 N\n0.200985 0.166281 0.113581 N\n0.553181 0.707016 0.699048 Cl\n0.446819 0.292984 0.300952 Cl\n0.292984 0.446819 0.800952 Cl\n0.707016 0.553181 0.199048 Cl\n0.911703 0.088297 0.750000 Cl\n0.088297 0.911703 0.250000 Cl\n0.621486 0.070916 0.603558 Cl\n0.378514 0.929084 0.396442 Cl\n0.929084 0.378514 0.896442 Cl\n0.070916 0.621486 0.103558 Cl\n0.679178 0.979415 0.978794 Cl\n0.320822 0.020585 0.021206 Cl\n0.020585 0.320822 0.521206 Cl\n0.979415 0.679178 0.478794 Cl\n0.291535 0.715388 0.609648 O\n0.708465 0.284612 0.390352 O\n0.284612 0.708465 0.890352 O\n0.715388 0.291535 0.109648 O\n0.610353 0.388263 0.873928 O\n0.389647 0.611737 0.126072 O\n0.611737 0.389647 0.626072 O\n0.388263 0.610353 0.373928 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Nb",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-Nb-O",
"density": 2.408044483257549,
"density_atomic": 0.038829216978143954,
"volume": 875.6292978850898,
"volume_molar": 15.509302604247006,
"formula_full": "Nb6 N4 Cl14 O10",
"formula_reduced": "Nb3N2Cl7O5",
"formula_anonymous": "A2B3C5D7",
"energy": -221.96355083,
"energy_per_atom": -6.5283397302941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.49755083,
"band_gap": 1.2929,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.049000Z",
"spacegroup": 15
},
{
"id": "mp-1198255",
"created_at": "2022-09-04T14:42:42.284113Z",
"structure_string": "K2 V10 Zn2 O44\n1.0\n8.726521 0.000000 0.000000\n2.488025 10.407864 0.000000\n1.331951 3.871391 10.519442\nK V Zn O\n2 10 2 44\ndirect\n0.734040 0.065316 0.239388 K\n0.265960 0.934684 0.760612 K\n0.605105 0.204250 0.560396 V\n0.394895 0.795750 0.439604 V\n0.629296 0.445439 0.269119 V\n0.370704 0.554561 0.730881 V\n0.640207 0.280441 0.804995 V\n0.359793 0.719559 0.195005 V\n0.678624 0.491461 0.517916 V\n0.321376 0.508539 0.482084 V\n0.696171 0.734570 0.265364 V\n0.303829 0.265430 0.734636 V\n0.815468 0.573081 0.708329 Zn\n0.184532 0.426919 0.291671 Zn\n0.539263 0.653573 0.596232 O\n0.460737 0.346427 0.403768 O\n0.530890 0.448338 0.828025 O\n0.469110 0.551662 0.171975 O\n0.513482 0.588694 0.393156 O\n0.486518 0.411306 0.606844 O\n0.539096 0.789366 0.151727 O\n0.460904 0.210634 0.848273 O\n0.576749 0.841606 0.356727 O\n0.423251 0.158394 0.643273 O\n0.683552 0.086609 0.498755 O\n0.316448 0.913391 0.501245 O\n0.709761 0.326540 0.209209 O\n0.290239 0.673460 0.790791 O\n0.711145 0.175253 0.697113 O\n0.288855 0.824747 0.302887 O\n0.723404 0.356568 0.449802 O\n0.276596 0.643432 0.550198 O\n0.758575 0.567308 0.223172 O\n0.241425 0.432692 0.776828 O\n0.747269 0.206968 0.928980 O\n0.252731 0.793032 0.071020 O\n0.765885 0.416733 0.670722 O\n0.234115 0.583267 0.329278 O\n0.793208 0.607549 0.433835 O\n0.206792 0.392451 0.566165 O\n0.830471 0.822647 0.195651 O\n0.169529 0.177353 0.804349 O\n0.593179 0.706516 0.908976 O\n0.406821 0.293484 0.091024 O\n0.638256 0.714161 0.643393 O\n0.361744 0.285839 0.356607 O\n0.582718 0.830946 0.879086 O\n0.417282 0.169054 0.120914 O\n0.985361 0.474712 0.809726 O\n0.014639 0.525288 0.190274 O\n0.936453 0.728250 0.908864 O\n0.063547 0.271750 0.091136 O\n0.949515 0.831332 0.580291 O\n0.050485 0.168668 0.419709 O\n0.975575 0.870125 0.464256 O\n0.024425 0.129875 0.535744 O\n0.949415 0.845235 0.893633 O\n0.050585 0.154765 0.106367 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"K",
"V",
"Zn",
"O"
],
"chemical_system": "K-O-V-Zn",
"density": 2.472158820161778,
"density_atomic": 0.06070612940631798,
"volume": 955.4224683276161,
"volume_molar": 9.920152740578528,
"formula_full": "K2 V10 Zn2 O44",
"formula_reduced": "KV5ZnO22",
"formula_anonymous": "ABC5D22",
"energy": -387.04758212,
"energy_per_atom": -6.673234174482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.96358212,
"band_gap": 0.1193999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.714000Z",
"spacegroup": 2
},
{
"id": "mp-1095873",
"created_at": "2022-09-04T14:42:42.291231Z",
"structure_string": "Li1 Zr1 Hg2\n1.0\n-5.689727 6.077672 8.424744\n5.689727 -6.077672 8.424744\n5.689727 6.077672 -8.424744\nLi Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zr\n0.000000 0.236461 0.236461 Hg\n0.000000 0.763539 0.763539 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zr",
"Hg"
],
"chemical_system": "Hg-Li-Zr",
"density": 0.7115483427359829,
"density_atomic": 0.0034325320401579124,
"volume": 1165.32051360429,
"volume_molar": 175.44310408601325,
"formula_full": "Li1 Zr1 Hg2",
"formula_reduced": "LiZrHg2",
"formula_anonymous": "ABC2",
"energy": -5.09059324,
"energy_per_atom": -1.27264831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.09059324,
"band_gap": 0.1902000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.890000Z",
"spacegroup": 71
},
{
"id": "mp-675750",
"created_at": "2022-09-04T14:42:42.209204Z",
"structure_string": "Ca2 Ga12 Te20\n1.0\n7.350425 7.456540 0.000000\n-7.350425 7.456540 0.000000\n0.000000 0.013015 10.425658\nCa Ga Te\n2 12 20\ndirect\n0.996285 0.741979 0.744827 Ca\n0.258021 0.003715 0.255173 Ca\n0.908642 0.998244 0.169243 Ga\n0.824175 0.616987 0.160721 Ga\n0.684028 0.904444 0.877086 Ga\n0.595911 0.913789 0.253378 Ga\n0.509556 0.575492 0.337034 Ga\n0.424508 0.490444 0.662966 Ga\n0.418264 0.871253 0.574051 Ga\n0.383013 0.175825 0.839279 Ga\n0.128747 0.581736 0.425949 Ga\n0.095556 0.315972 0.122914 Ga\n0.086211 0.404089 0.746622 Ga\n0.001756 0.091358 0.830757 Ga\n0.935889 0.497968 0.565725 Te\n0.925632 0.317073 0.931282 Te\n0.824050 0.814207 0.327198 Te\n0.824150 0.993464 0.683945 Te\n0.754569 0.663336 0.917690 Te\n0.693081 0.428423 0.253296 Te\n0.682927 0.074368 0.068718 Te\n0.580647 0.674100 0.569189 Te\n0.571577 0.306919 0.746704 Te\n0.502032 0.064111 0.434275 Te\n0.427883 0.918889 0.829388 Te\n0.427872 0.749731 0.168788 Te\n0.336664 0.245431 0.082310 Te\n0.325900 0.419353 0.430811 Te\n0.250269 0.572128 0.831212 Te\n0.185793 0.175950 0.672802 Te\n0.174474 0.825526 0.500000 Te\n0.083463 0.916537 0.000000 Te\n0.081111 0.572117 0.170612 Te\n0.006536 0.175850 0.316055 Te\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"Te"
],
"chemical_system": "Ca-Ga-Te",
"density": 5.0402153398340745,
"density_atomic": 0.02975059421791443,
"volume": 1142.834316214322,
"volume_molar": 20.242085640002937,
"formula_full": "Ca2 Ga12 Te20",
"formula_reduced": "Ca(Ga3Te5)2",
"formula_anonymous": "AB6C10",
"energy": -128.04231131,
"energy_per_atom": -3.765950332647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.60231131,
"band_gap": 0.8979000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.550000Z",
"spacegroup": 5
},
{
"id": "mp-1181765",
"created_at": "2022-09-04T14:42:42.224370Z",
"structure_string": "Cu16 B80\n1.0\n5.806383 -0.000047 -0.000019\n-0.000088 10.882123 -0.000031\n-0.000044 -0.000047 13.767851\nCu B\n16 80\ndirect\n0.749629 0.791051 0.248742 Cu\n0.249536 0.208935 0.251222 Cu\n0.250415 0.708917 0.748748 Cu\n0.750419 0.291086 0.751259 Cu\n0.250371 0.208949 0.751258 Cu\n0.750464 0.791065 0.748778 Cu\n0.749585 0.291083 0.251252 Cu\n0.249581 0.708914 0.248741 Cu\n0.727705 0.778579 0.003444 Cu\n0.227621 0.221416 0.496569 Cu\n0.272321 0.721417 0.503432 Cu\n0.772299 0.278582 0.996574 Cu\n0.272295 0.221421 0.996556 Cu\n0.772379 0.778584 0.503431 Cu\n0.727679 0.278583 0.496568 Cu\n0.227701 0.721418 0.003426 Cu\n0.748482 0.950824 0.078418 B\n0.248480 0.049170 0.421578 B\n0.251514 0.549154 0.578416 B\n0.751511 0.450838 0.921589 B\n0.251518 0.049176 0.921582 B\n0.751520 0.950830 0.578422 B\n0.748486 0.450846 0.421584 B\n0.248489 0.549162 0.078411 B\n0.750600 0.956878 0.946335 B\n0.250606 0.043120 0.553659 B\n0.249406 0.543115 0.446328 B\n0.749398 0.456882 0.053673 B\n0.249400 0.043122 0.053665 B\n0.749394 0.956880 0.446341 B\n0.750594 0.456885 0.553672 B\n0.250602 0.543118 0.946327 B\n0.517325 0.060873 0.105703 B\n0.017308 0.939116 0.394293 B\n0.482686 0.439117 0.605693 B\n0.982690 0.560874 0.894308 B\n0.482675 0.939128 0.894297 B\n0.982692 0.060884 0.605707 B\n0.517314 0.560883 0.394307 B\n0.017310 0.439126 0.105692 B\n0.590900 0.957817 0.199089 B\n0.090892 0.042184 0.300916 B\n0.409108 0.542172 0.699088 B\n0.909100 0.457830 0.800910 B\n0.409100 0.042183 0.800911 B\n0.909108 0.957816 0.699084 B\n0.590892 0.457828 0.300912 B\n0.090900 0.542170 0.199090 B\n0.907646 0.956390 0.199464 B\n0.407637 0.043612 0.300531 B\n0.092356 0.543593 0.699469 B\n0.592339 0.456405 0.800533 B\n0.092354 0.043610 0.800536 B\n0.592363 0.956388 0.699469 B\n0.907644 0.456407 0.300531 B\n0.407661 0.543595 0.199467 B\n0.752608 0.167975 0.121707 B\n0.252610 0.832030 0.378291 B\n0.247373 0.332041 0.621696 B\n0.747402 0.667962 0.878308 B\n0.247392 0.832025 0.878293 B\n0.747390 0.167970 0.621709 B\n0.752627 0.667959 0.378304 B\n0.252598 0.332038 0.121692 B\n0.589532 0.119399 0.224003 B\n0.089560 0.880604 0.275988 B\n0.410438 0.380625 0.724008 B\n0.910458 0.619373 0.775999 B\n0.410468 0.880601 0.775997 B\n0.910440 0.119396 0.724012 B\n0.589562 0.619375 0.275992 B\n0.089542 0.380627 0.224001 B\n0.909614 0.117862 0.224450 B\n0.409625 0.882130 0.275549 B\n0.090373 0.382150 0.724450 B\n0.590380 0.617851 0.775553 B\n0.090386 0.882138 0.775550 B\n0.590375 0.117870 0.724451 B\n0.909627 0.617850 0.275550 B\n0.409620 0.382149 0.224447 B\n0.983587 0.057951 0.106373 B\n0.483588 0.942052 0.393627 B\n0.016386 0.442041 0.606365 B\n0.516404 0.557961 0.893638 B\n0.016413 0.942049 0.893627 B\n0.516412 0.057948 0.606373 B\n0.983614 0.557959 0.393635 B\n0.483596 0.442039 0.106362 B\n0.751444 0.087724 0.021081 B\n0.251438 0.912272 0.478925 B\n0.248547 0.412271 0.521080 B\n0.748567 0.587723 0.978914 B\n0.248556 0.912276 0.978919 B\n0.748562 0.087728 0.521075 B\n0.751453 0.587729 0.478920 B\n0.251433 0.412277 0.021086 B\n",
"nsites": 96,
"nelements": 2,
"elements": [
"Cu",
"B"
],
"chemical_system": "B-Cu",
"density": 3.591655119510278,
"density_atomic": 0.1103534121234013,
"volume": 869.9323215547628,
"volume_molar": 5.457140512579545,
"formula_full": "Cu16 B80",
"formula_reduced": "CuB5",
"formula_anonymous": "AB5",
"energy": -563.014007,
"energy_per_atom": -5.864729239583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.014007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011627,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.016000Z",
"spacegroup": 61
}
]
}