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=total_magnetization&page=10402",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10400",
"results": [
{
"id": "mp-759572",
"created_at": "2022-09-04T14:40:53.783917Z",
"structure_string": "Li2 Co10 O14 F2\n1.0\n4.217403 -4.216953 0.000044\n0.010197 4.227000 -4.174895\n8.313443 4.094751 4.023594\nLi Co O F\n2 10 14 2\ndirect\n0.985663 0.992372 0.021078 Li\n0.986353 0.493090 0.520374 Li\n0.761870 0.382942 0.859227 Co\n0.383590 0.938008 0.680964 Co\n0.381994 0.437543 0.181988 Co\n0.873331 0.937957 0.680987 Co\n0.873557 0.437541 0.182015 Co\n0.760695 0.882068 0.360842 Co\n0.373770 0.686694 0.939095 Co\n0.374138 0.187563 0.439311 Co\n0.378740 0.440029 0.682526 Co\n0.380997 0.942659 0.180802 Co\n0.630706 0.822844 0.561344 O\n0.628522 0.318176 0.060703 O\n0.170926 0.582836 0.794351 O\n0.171695 0.082651 0.293501 O\n0.617413 0.582681 0.794383 O\n0.617654 0.082714 0.293528 O\n0.612732 0.027785 0.802354 O\n0.613055 0.528284 0.302064 O\n0.138408 0.352133 0.075072 O\n0.139469 0.852934 0.573815 O\n0.130924 0.789255 0.081467 O\n0.132121 0.291483 0.581465 O\n0.576943 0.789189 0.081355 O\n0.577866 0.291529 0.581375 O\n0.113779 0.549083 0.321990 F\n0.113082 0.047951 0.822032 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.948036825907123,
"density_atomic": 0.09643266377540186,
"volume": 290.35804782095283,
"volume_molar": 6.244917981344961,
"formula_full": "Li2 Co10 O14 F2",
"formula_reduced": "LiCo5O7F",
"formula_anonymous": "ABC5D7",
"energy": -189.72995663,
"energy_per_atom": -6.776069879642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.80795663,
"band_gap": 0.3391999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.966000Z",
"spacegroup": 160
},
{
"id": "mp-1196775",
"created_at": "2022-09-04T14:43:15.986079Z",
"structure_string": "Co4 P8 H40 N8 O32\n1.0\n10.541808 0.000000 0.000000\n0.000000 6.475616 0.000000\n0.000000 3.063853 12.380844\nCo P H N O\n4 8 40 8 32\ndirect\n0.698694 0.952987 0.652172 Co\n0.198694 0.047013 0.847828 Co\n0.301306 0.047013 0.347828 Co\n0.801306 0.952987 0.152172 Co\n0.969162 0.728870 0.606883 P\n0.469162 0.271130 0.893117 P\n0.030838 0.271130 0.393117 P\n0.530838 0.728870 0.106883 P\n0.689572 0.961579 0.917549 P\n0.189572 0.038421 0.582451 P\n0.310428 0.038421 0.082451 P\n0.810428 0.961579 0.417549 P\n0.544879 0.694555 0.929631 H\n0.044879 0.305445 0.570369 H\n0.455121 0.305445 0.070369 H\n0.955121 0.694555 0.429631 H\n0.188916 0.680482 0.613800 H\n0.688916 0.319518 0.886200 H\n0.811084 0.319518 0.386200 H\n0.311084 0.680482 0.113800 H\n0.948621 0.956275 0.905201 H\n0.448621 0.043725 0.594799 H\n0.051379 0.043725 0.094799 H\n0.551379 0.956275 0.405201 H\n0.967032 0.923859 0.786776 H\n0.467032 0.076141 0.713224 H\n0.032968 0.076141 0.213224 H\n0.532968 0.923859 0.286776 H\n0.830876 0.345493 0.636846 H\n0.330876 0.654507 0.863154 H\n0.169124 0.654507 0.363154 H\n0.669124 0.345493 0.136846 H\n0.723211 0.359503 0.547689 H\n0.223211 0.640497 0.952311 H\n0.276789 0.640497 0.452311 H\n0.776789 0.359503 0.047689 H\n0.561545 0.601472 0.738976 H\n0.061545 0.398528 0.761024 H\n0.438455 0.398528 0.261024 H\n0.938455 0.601472 0.238976 H\n0.659536 0.521423 0.662363 H\n0.159536 0.478577 0.837637 H\n0.340464 0.478577 0.337637 H\n0.840464 0.521423 0.162363 H\n0.918938 0.442961 0.902575 H\n0.418938 0.557039 0.597425 H\n0.081062 0.557039 0.097425 H\n0.581062 0.442961 0.402575 H\n0.815657 0.625312 0.870642 H\n0.315657 0.374688 0.629358 H\n0.184343 0.374688 0.129358 H\n0.684343 0.625312 0.370642 H\n0.581638 0.785928 0.978602 N\n0.081638 0.214072 0.521398 N\n0.418362 0.214072 0.021398 N\n0.918362 0.785928 0.478602 N\n0.121527 0.798101 0.608962 N\n0.621527 0.201899 0.891038 N\n0.878473 0.201899 0.391038 N\n0.378473 0.798101 0.108962 N\n0.891027 0.864851 0.664667 O\n0.391027 0.135149 0.835333 O\n0.108973 0.135149 0.335333 O\n0.608973 0.864851 0.164667 O\n0.968752 0.487417 0.648412 O\n0.468752 0.512583 0.851588 O\n0.031248 0.512583 0.351588 O\n0.531248 0.487417 0.148412 O\n0.804279 0.972246 0.989185 O\n0.304279 0.027754 0.510815 O\n0.195721 0.027754 0.010815 O\n0.695721 0.972246 0.489185 O\n0.722304 0.895023 0.814467 O\n0.222304 0.104977 0.685533 O\n0.277696 0.104977 0.185533 O\n0.777696 0.895023 0.314467 O\n0.013040 0.929690 0.853603 O\n0.513040 0.070310 0.646397 O\n0.986960 0.070310 0.146397 O\n0.486960 0.929690 0.353603 O\n0.743904 0.295115 0.624672 O\n0.243904 0.704885 0.875328 O\n0.256096 0.704885 0.375328 O\n0.756096 0.295115 0.124672 O\n0.608645 0.646265 0.669440 O\n0.108645 0.353735 0.830560 O\n0.391355 0.353735 0.330560 O\n0.891355 0.646265 0.169440 O\n0.830378 0.478060 0.913158 O\n0.330378 0.521940 0.586842 O\n0.169622 0.521940 0.086842 O\n0.669622 0.478060 0.413158 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Co",
"P",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-P",
"density": 2.255263062250924,
"density_atomic": 0.10885324653699813,
"volume": 845.1746082624198,
"volume_molar": 5.532348323624078,
"formula_full": "Co4 P8 H40 N8 O32",
"formula_reduced": "CoP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -561.49510455,
"energy_per_atom": -6.103207658152173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.07110455,
"band_gap": 3.4061,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998269,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.094000Z",
"spacegroup": 14
},
{
"id": "mp-26846",
"created_at": "2022-09-04T14:39:24.035131Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n4.214982 7.292847 0.000000\n-4.214982 7.292847 0.000000\n0.000000 9.705269 6.871078\nLi Mn P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.280588 0.280779 0.080614 Mn\n0.719221 0.719412 0.419386 Mn\n0.280779 0.280588 0.580614 Mn\n0.719412 0.719221 0.919386 Mn\n0.213311 0.502749 0.747840 P\n0.787142 0.212858 0.750000 P\n0.497251 0.786689 0.752160 P\n0.502749 0.213311 0.247840 P\n0.786689 0.497251 0.252160 P\n0.212858 0.787142 0.250000 P\n0.429637 0.806227 0.062884 O\n0.803077 0.626258 0.068289 O\n0.568875 0.362607 0.443048 O\n0.026586 0.682683 0.737889 O\n0.570363 0.193773 0.937116 O\n0.196923 0.373742 0.931711 O\n0.431125 0.637393 0.556952 O\n0.973414 0.317317 0.262111 O\n0.024638 0.812745 0.242047 O\n0.682683 0.026586 0.237889 O\n0.319052 0.183400 0.263086 O\n0.193773 0.570363 0.437116 O\n0.812745 0.024638 0.742047 O\n0.183400 0.319052 0.763086 O\n0.626258 0.803077 0.568289 O\n0.362607 0.568875 0.943048 O\n0.637393 0.431125 0.056952 O\n0.373742 0.196923 0.431711 O\n0.816600 0.680948 0.236914 O\n0.187255 0.975362 0.257953 O\n0.806227 0.429637 0.562884 O\n0.680948 0.816600 0.736914 O\n0.317317 0.973414 0.762111 O\n0.975362 0.187255 0.757953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1583985251361026,
"density_atomic": 0.08522260393854583,
"volume": 422.42314053158555,
"volume_molar": 7.066365590451304,
"formula_full": "Li2 Mn4 P6 O24",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -277.05519804,
"energy_per_atom": -7.695977723333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.89519804,
"band_gap": 0.2496,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998274,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.427000Z",
"spacegroup": 15
},
{
"id": "mp-779345",
"created_at": "2022-09-04T14:44:19.780120Z",
"structure_string": "Li11 V6 O5 F19\n1.0\n5.162838 0.000000 0.000000\n-0.065727 5.438854 0.000000\n-0.113835 -2.633074 16.059745\nLi V O F\n11 6 5 19\ndirect\n0.483705 0.243239 0.558551 Li\n0.008457 0.366852 0.889190 Li\n0.507780 0.407537 0.782013 Li\n0.000397 0.101946 0.229542 Li\n0.507927 0.106183 0.104671 Li\n0.996083 0.246674 0.429047 Li\n0.011271 0.716798 0.556588 Li\n0.497966 0.547262 0.222980 Li\n0.475081 0.905276 0.891003 Li\n0.998610 0.604201 0.107372 Li\n0.499402 0.794438 0.441775 Li\n0.993542 0.028840 0.003562 V\n0.984000 0.347703 0.664558 V\n0.501693 0.166796 0.334366 V\n0.519491 0.819664 0.665956 V\n0.495968 0.465702 0.001653 V\n0.002852 0.668265 0.334267 V\n0.678519 0.168705 0.966924 O\n0.810140 0.351533 0.309730 O\n0.688603 0.511522 0.629813 O\n0.189112 0.321627 0.042171 O\n0.201374 0.978460 0.363594 O\n0.826817 0.002455 0.624202 F\n0.329160 0.175948 0.691649 F\n0.639182 0.154202 0.451538 F\n0.860986 0.984002 0.120046 F\n0.865146 0.350088 0.778512 F\n0.365471 0.182724 0.218776 F\n0.361392 0.513284 0.885536 F\n0.130762 0.346880 0.548250 F\n0.823215 0.669306 0.969833 F\n0.315710 0.494953 0.381353 F\n0.185606 0.663662 0.695869 F\n0.141342 0.646857 0.219130 F\n0.858945 0.690966 0.450585 F\n0.649287 0.483645 0.118510 F\n0.136729 0.026699 0.889604 F\n0.600970 0.854075 0.781234 F\n0.364735 0.851092 0.553644 F\n0.683891 0.835789 0.290633 F\n0.315638 0.816918 0.037649 F\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.0303779369928217,
"density_atomic": 0.09091788259400006,
"volume": 450.9563886687536,
"volume_molar": 6.623714266303667,
"formula_full": "Li11 V6 O5 F19",
"formula_reduced": "Li11V6O5F19",
"formula_anonymous": "A5B6C11D19",
"energy": -259.14142104,
"energy_per_atom": -6.320522464390244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.72842104,
"band_gap": 0.6938,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.496000Z",
"spacegroup": 1
},
{
"id": "mp-1040910",
"created_at": "2022-09-04T14:47:37.740531Z",
"structure_string": "V12 O24\n1.0\n6.010848 0.000000 0.000000\n-2.983758 5.228462 0.000000\n-0.089820 -0.119391 14.187768\nV O\n12 24\ndirect\n0.311036 0.634780 0.833870 V\n0.863388 0.674732 0.834529 V\n0.978415 0.973250 0.507254 V\n0.822960 0.185103 0.835118 V\n0.530347 0.009754 0.503451 V\n0.311637 0.161120 0.345970 V\n0.332203 0.166760 0.715612 V\n0.653047 0.316936 0.180698 V\n0.499412 0.524624 0.502873 V\n0.175285 0.332140 0.165604 V\n0.173321 0.846860 0.162730 V\n0.664991 0.830618 0.043907 V\n0.699963 0.337287 0.902294 O\n0.996025 0.495277 0.757127 O\n0.165219 0.363224 0.901917 O\n0.137713 0.798338 0.903179 O\n0.354839 0.670405 0.563659 O\n0.506385 0.498558 0.758102 O\n0.669972 0.836612 0.427142 O\n0.484968 0.988566 0.760828 O\n0.666869 0.832490 0.909795 O\n0.835346 0.685801 0.566883 O\n0.816840 0.149991 0.567414 O\n0.002604 0.005576 0.761820 O\n0.055256 0.027819 0.249019 O\n0.195778 0.882466 0.420364 O\n0.176991 0.302702 0.420344 O\n0.354721 0.179689 0.097435 O\n0.333807 0.170121 0.582500 O\n0.484953 0.026653 0.251042 O\n0.481655 0.449779 0.252881 O\n0.608953 0.313394 0.420758 O\n0.820067 0.137810 0.089467 O\n0.818919 0.677358 0.087881 O\n0.995337 0.503388 0.218451 O\n0.354098 0.676682 0.087667 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.706569650458726,
"density_atomic": 0.08073813639275579,
"volume": 445.88594198998743,
"volume_molar": 7.458855293246941,
"formula_full": "V12 O24",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -311.17751415,
"energy_per_atom": -8.643819837499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.28951415,
"band_gap": 0.9116000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.123000Z",
"spacegroup": 1
},
{
"id": "mp-759140",
"created_at": "2022-09-04T14:47:46.976578Z",
"structure_string": "Li8 Mn4 F24\n1.0\n4.633901 0.000000 0.000000\n0.000000 4.988389 0.000000\n0.000000 0.006272 16.885174\nLi Mn F\n8 4 24\ndirect\n0.514199 0.252243 0.771508 Li\n0.009892 0.253776 0.947065 Li\n0.985801 0.252243 0.271508 Li\n0.490108 0.253776 0.447065 Li\n0.509892 0.746224 0.552935 Li\n0.014199 0.747757 0.728492 Li\n0.990108 0.746224 0.052935 Li\n0.485801 0.747757 0.228492 Li\n0.009336 0.247265 0.619896 Mn\n0.490664 0.247265 0.119896 Mn\n0.509336 0.752735 0.880104 Mn\n0.990664 0.752735 0.380104 Mn\n0.740984 0.052359 0.875021 F\n0.297140 0.916372 0.799644 F\n0.730974 0.095029 0.046198 F\n0.759016 0.052359 0.375021 F\n0.202860 0.916372 0.299644 F\n0.769026 0.095029 0.546198 F\n0.244283 0.401717 0.544739 F\n0.778651 0.546737 0.626125 F\n0.227599 0.411466 0.699273 F\n0.727599 0.588534 0.800727 F\n0.255717 0.401717 0.044739 F\n0.278651 0.453263 0.873875 F\n0.721349 0.546737 0.126125 F\n0.744283 0.598283 0.955261 F\n0.272401 0.411466 0.199273 F\n0.772401 0.588534 0.300727 F\n0.221349 0.453263 0.373875 F\n0.755717 0.598283 0.455261 F\n0.230974 0.904971 0.453802 F\n0.797140 0.083628 0.700356 F\n0.240984 0.947641 0.624979 F\n0.269026 0.904971 0.953802 F\n0.702860 0.083628 0.200356 F\n0.259016 0.947641 0.124979 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.110982268756521,
"density_atomic": 0.09223375637438609,
"volume": 390.3126297260667,
"volume_molar": 6.529215546155927,
"formula_full": "Li8 Mn4 F24",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -200.72928212,
"energy_per_atom": -5.575813392222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.96928212,
"band_gap": 2.3507,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.883000Z",
"spacegroup": 14
},
{
"id": "mp-1174189",
"created_at": "2022-09-04T14:45:07.769704Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.076235 5.100911 0.000000\n-3.076235 5.100911 0.000000\n0.000000 1.408641 4.842650\nLi Mn Co O\n4 3 1 8\ndirect\n0.752198 0.752198 0.495037 Li\n0.000000 0.500000 0.000000 Li\n0.247802 0.247802 0.504963 Li\n0.500000 0.000000 0.000000 Li\n0.248659 0.751341 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.751341 0.248659 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.115332 0.115332 0.242362 O\n0.361490 0.866667 0.746199 O\n0.614652 0.614652 0.245346 O\n0.866667 0.361490 0.746199 O\n0.385348 0.385348 0.754654 O\n0.638510 0.133333 0.253801 O\n0.884668 0.884668 0.757638 O\n0.133333 0.638510 0.253801 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.146560610698934,
"density_atomic": 0.10527849068053735,
"volume": 151.97786268185826,
"volume_molar": 5.720200509213134,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -113.74702104,
"energy_per_atom": -7.109188815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.60902104,
"band_gap": 0.4163999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.764000Z",
"spacegroup": 12
},
{
"id": "mp-1346390",
"created_at": "2022-09-04T14:47:25.860024Z",
"structure_string": "Ca4 W4 F20\n1.0\n10.859639 0.000000 0.000000\n0.000000 5.716598 0.000000\n0.000000 2.704255 7.502161\nCa W F\n4 4 20\ndirect\n0.015040 0.527018 0.746482 Ca\n0.515040 0.472982 0.753518 Ca\n0.984960 0.472982 0.253518 Ca\n0.484960 0.527018 0.246482 Ca\n0.752993 0.107524 0.599754 W\n0.252993 0.892476 0.900246 W\n0.247007 0.892476 0.400246 W\n0.747007 0.107524 0.099754 W\n0.886619 0.397663 0.555433 F\n0.386619 0.602337 0.944567 F\n0.113381 0.602337 0.444567 F\n0.613381 0.397663 0.055433 F\n0.606720 0.365511 0.500947 F\n0.106720 0.634489 0.999053 F\n0.393280 0.634489 0.499053 F\n0.893280 0.365511 0.000947 F\n0.398374 0.139481 0.807303 F\n0.898374 0.860519 0.692697 F\n0.601626 0.860519 0.192697 F\n0.101626 0.139481 0.307303 F\n0.130786 0.189823 0.851298 F\n0.630786 0.810177 0.648702 F\n0.869214 0.810177 0.148702 F\n0.369214 0.189823 0.351298 F\n0.682617 0.141382 0.840268 F\n0.182617 0.858618 0.659732 F\n0.317383 0.858618 0.159732 F\n0.817383 0.141382 0.340268 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"W",
"F"
],
"chemical_system": "Ca-F-W",
"density": 4.548181910007913,
"density_atomic": 0.06011994985925135,
"volume": 465.73558470277595,
"volume_molar": 10.016875885789355,
"formula_full": "Ca4 W4 F20",
"formula_reduced": "CaWF5",
"formula_anonymous": "ABC5",
"energy": -189.37179813,
"energy_per_atom": -6.763278504642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.37979813,
"band_gap": 3.2191,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.662000Z",
"spacegroup": 14
},
{
"id": "mp-1196952",
"created_at": "2022-09-04T14:41:16.132634Z",
"structure_string": "Ca2 Al4 Si6 O26\n1.0\n9.204419 3.316084 0.000000\n-9.204419 3.316084 0.000000\n0.000000 3.051995 9.324269\nCa Al Si O\n2 4 6 26\ndirect\n0.242287 0.034720 0.444472 Ca\n0.034720 0.242287 0.944472 Ca\n0.180863 0.622390 0.416520 Al\n0.622390 0.180863 0.916520 Al\n0.369279 0.309964 0.060142 Al\n0.309964 0.369279 0.560142 Al\n0.637765 0.880811 0.494654 Si\n0.880811 0.637765 0.994654 Si\n0.131438 0.305988 0.295800 Si\n0.305988 0.131438 0.795800 Si\n0.207214 0.878503 0.177519 Si\n0.878503 0.207214 0.677519 Si\n0.401218 0.950786 0.067675 O\n0.950786 0.401218 0.567675 O\n0.158693 0.775333 0.344084 O\n0.775333 0.158693 0.844084 O\n0.284041 0.097194 0.185841 O\n0.097194 0.284041 0.685841 O\n0.659357 0.562070 0.023256 O\n0.562070 0.659357 0.523256 O\n0.202244 0.316509 0.132051 O\n0.316509 0.202244 0.632051 O\n0.238982 0.284378 0.401906 O\n0.284378 0.238982 0.901906 O\n0.856623 0.072280 0.354279 O\n0.072280 0.856623 0.854279 O\n0.205152 0.520083 0.295691 O\n0.520083 0.205152 0.795691 O\n0.970387 0.696945 0.135825 O\n0.696945 0.970387 0.635825 O\n0.434052 0.815422 0.465219 O\n0.815422 0.434052 0.965219 O\n0.652079 0.284059 0.384618 O\n0.284059 0.652079 0.884618 O\n0.692002 0.819430 0.056162 O\n0.819430 0.692002 0.556162 O\n0.839136 0.268523 0.123184 O\n0.268523 0.839136 0.623184 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.2538531439857605,
"density_atomic": 0.06676008844499277,
"volume": 569.2023615473524,
"volume_molar": 9.02057037411202,
"formula_full": "Ca2 Al4 Si6 O26",
"formula_reduced": "CaAl2Si3O13",
"formula_anonymous": "AB2C3D13",
"energy": -276.04833474000003,
"energy_per_atom": -7.264429861578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.18633474,
"band_gap": 0.4027,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.624000Z",
"spacegroup": 9
},
{
"id": "mp-1194871",
"created_at": "2022-09-04T14:41:53.230804Z",
"structure_string": "Sr4 Co4 As4 H4 O20\n1.0\n0.000000 0.000000 6.134239\n7.743930 0.000000 0.000000\n0.000000 9.320031 0.000000\nSr Co As H O\n4 4 4 4 20\ndirect\n0.026400 0.365506 0.833605 Sr\n0.526400 0.134494 0.166395 Sr\n0.973600 0.865506 0.666395 Sr\n0.473600 0.634494 0.333605 Sr\n0.257085 0.758372 0.993729 Co\n0.757085 0.741628 0.006271 Co\n0.742915 0.258372 0.506271 Co\n0.242915 0.241628 0.493729 Co\n0.986688 0.382652 0.186250 As\n0.486688 0.117348 0.813750 As\n0.013312 0.882652 0.313750 As\n0.513312 0.617348 0.686250 As\n0.989933 0.001219 0.984824 H\n0.489933 0.498781 0.015176 H\n0.010067 0.501219 0.515176 H\n0.510067 0.998781 0.484824 H\n0.007709 0.559509 0.070125 O\n0.507709 0.940491 0.929875 O\n0.992291 0.059509 0.429875 O\n0.492291 0.440491 0.570125 O\n0.934475 0.212162 0.072523 O\n0.434475 0.287838 0.927477 O\n0.065525 0.712162 0.427477 O\n0.565525 0.787838 0.572523 O\n0.269172 0.640015 0.778214 O\n0.769172 0.859985 0.221786 O\n0.730828 0.140015 0.721786 O\n0.230828 0.359985 0.278214 O\n0.740430 0.607207 0.796537 O\n0.240430 0.892793 0.203463 O\n0.259570 0.107207 0.703463 O\n0.759570 0.392793 0.296537 O\n0.996942 0.890993 0.932631 O\n0.496942 0.609007 0.067369 O\n0.003058 0.390993 0.567369 O\n0.503058 0.109007 0.432631 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Sr",
"Co",
"As",
"H",
"O"
],
"chemical_system": "As-Co-H-O-Sr",
"density": 4.5380147629673555,
"density_atomic": 0.08131357069157859,
"volume": 442.7305269442364,
"volume_molar": 7.406070977797679,
"formula_full": "Sr4 Co4 As4 H4 O20",
"formula_reduced": "SrCoAsHO5",
"formula_anonymous": "ABCDE5",
"energy": -241.0477862,
"energy_per_atom": -6.695771838888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.7557862,
"band_gap": 1.9987000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9998332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.673000Z",
"spacegroup": 19
},
{
"id": "mp-861444",
"created_at": "2022-09-04T14:42:15.667131Z",
"structure_string": "V6 P6 O24\n1.0\n7.406852 -4.313419 0.000000\n7.406852 4.313419 0.000000\n4.894911 0.000000 7.036113\nV P O\n6 6 24\ndirect\n0.000000 0.000000 0.000000 V\n0.643499 0.643499 0.643499 V\n0.143499 0.143499 0.143499 V\n0.500000 0.500000 0.500000 V\n0.856501 0.856501 0.856501 V\n0.356501 0.356501 0.356501 V\n0.957124 0.250000 0.542876 P\n0.542876 0.957124 0.250000 P\n0.250000 0.542876 0.957124 P\n0.750000 0.457124 0.042876 P\n0.457124 0.042876 0.750000 P\n0.042876 0.750000 0.457124 P\n0.502648 0.112903 0.316596 O\n0.316596 0.502648 0.112903 O\n0.112903 0.316596 0.502648 O\n0.940514 0.088578 0.740194 O\n0.997352 0.183404 0.387097 O\n0.759806 0.411422 0.559486 O\n0.740194 0.940514 0.088578 O\n0.559486 0.759806 0.411422 O\n0.816596 0.612903 0.002648 O\n0.411422 0.559486 0.759806 O\n0.911422 0.259806 0.059486 O\n0.612903 0.002648 0.816596 O\n0.387097 0.997352 0.183404 O\n0.088578 0.740194 0.940514 O\n0.588578 0.440514 0.240194 O\n0.183404 0.387097 0.997352 O\n0.440514 0.240194 0.588578 O\n0.259806 0.059486 0.911422 O\n0.240194 0.588578 0.440514 O\n0.002648 0.816596 0.612903 O\n0.059486 0.911422 0.259806 O\n0.887097 0.683404 0.497352 O\n0.683404 0.497352 0.887097 O\n0.497352 0.887097 0.683404 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.2335219148029064,
"density_atomic": 0.08007268390726455,
"volume": 449.5915241419043,
"volume_molar": 7.520842896904128,
"formula_full": "V6 P6 O24",
"formula_reduced": "VPO4",
"formula_anonymous": "ABC4",
"energy": -300.22129893,
"energy_per_atom": -8.339480525833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.53329893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.421000Z",
"spacegroup": 167
},
{
"id": "mp-1304043",
"created_at": "2022-09-04T14:46:27.124881Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n2.800998 0.180321 0.669975\n-0.995705 15.321086 -0.497558\n-0.069542 0.022763 6.465129\nLi Mn Co O\n10 4 2 16\ndirect\n0.625437 0.126315 0.745415 Li\n0.124587 0.623716 0.754594 Li\n0.950205 0.188095 0.103272 Li\n0.449086 0.687706 0.109464 Li\n0.300925 0.062289 0.390577 Li\n0.799846 0.561906 0.396706 Li\n0.182032 0.442894 0.625340 Li\n0.676136 0.945470 0.629120 Li\n0.568052 0.307042 0.874576 Li\n0.073868 0.804552 0.870932 Li\n0.500687 0.500808 0.996592 Mn\n0.249147 0.249089 0.503330 Mn\n0.998716 0.004822 0.988995 Mn\n0.751334 0.745233 0.511003 Mn\n0.874994 0.374966 0.250015 Co\n0.375014 0.875042 0.249984 Co\n0.466420 0.084745 0.058450 O\n0.969656 0.579903 0.065879 O\n0.780290 0.170003 0.434079 O\n0.283535 0.665365 0.441641 O\n0.733806 0.336406 0.539479 O\n0.234835 0.831661 0.552142 O\n0.016208 0.413508 0.960403 O\n0.515129 0.918456 0.947981 O\n0.107916 0.225053 0.786404 O\n0.609174 0.720680 0.793261 O\n0.140778 0.029363 0.706852 O\n0.642143 0.524936 0.713485 O\n0.353571 0.458592 0.297793 O\n0.833819 0.965408 0.298035 O\n0.396445 0.291320 0.202182 O\n0.916208 0.784661 0.202020 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.941264375326839,
"density_atomic": 0.11455406218036361,
"volume": 279.3440877689391,
"volume_molar": 5.257029428182331,
"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -213.80509157,
"energy_per_atom": -6.6814091115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.86509157,
"band_gap": 0.9299,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.581000Z",
"spacegroup": 12
}
]
}