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{
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"results": [
{
"id": "mp-756248",
"created_at": "2022-09-04T14:47:58.030825Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n0.212579 0.030172 5.108763\n8.813856 6.834657 0.469237\n-8.489643 6.395587 -0.380833\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.265326 0.379767 0.119243 Na\n0.265385 0.879779 0.619330 Na\n0.734930 0.620190 0.880775 Na\n0.734674 0.120226 0.380711 Na\n0.776914 0.145016 0.055571 Li\n0.776950 0.644922 0.555537 Li\n0.222904 0.854653 0.944257 Li\n0.222921 0.354800 0.444352 Li\n0.263169 0.156644 0.872767 Li\n0.262876 0.656793 0.372791 Li\n0.736640 0.843295 0.127215 Li\n0.737004 0.343271 0.627260 Li\n0.787496 0.053406 0.714153 Fe\n0.212977 0.446553 0.785879 Fe\n0.787397 0.553657 0.214312 Fe\n0.212530 0.946719 0.285770 Fe\n0.723837 0.329898 0.918638 P\n0.723536 0.829956 0.418589 P\n0.276284 0.670122 0.081445 P\n0.276402 0.170135 0.581421 P\n0.687836 0.406949 0.364473 C\n0.687923 0.906949 0.864407 C\n0.312101 0.593023 0.635527 C\n0.312009 0.093022 0.135509 C\n0.384831 0.165687 0.069251 O\n0.384847 0.665680 0.569208 O\n0.614987 0.834238 0.930600 O\n0.615028 0.334246 0.430730 O\n0.933299 0.417731 0.347252 O\n0.933403 0.917637 0.847116 O\n0.066680 0.582276 0.652844 O\n0.066561 0.082307 0.152848 O\n0.510297 0.473106 0.312952 O\n0.510478 0.973237 0.812962 O\n0.489723 0.526888 0.687041 O\n0.489543 0.026805 0.186992 O\n0.844724 0.192078 0.891569 O\n0.844470 0.692143 0.391592 O\n0.155258 0.807907 0.108476 O\n0.155408 0.307933 0.608505 O\n0.793416 0.389551 0.065032 O\n0.793357 0.889593 0.564949 O\n0.206778 0.610517 0.935042 O\n0.206739 0.110571 0.435008 O\n0.419204 0.328379 0.895241 O\n0.418922 0.828452 0.395273 O\n0.580900 0.671658 0.104852 O\n0.581016 0.171673 0.604786 O\n0.165182 0.600519 0.171726 O\n0.165365 0.100505 0.671679 O\n0.834932 0.399465 0.828315 O\n0.834632 0.899469 0.328231 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8210627533768733,
"density_atomic": 0.08916331368696886,
"volume": 583.199500442072,
"volume_molar": 6.754056697738154,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -372.42636083,
"energy_per_atom": -7.162045400576924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -344.16636083,
"band_gap": 3.951,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.674000Z",
"spacegroup": 2
},
{
"id": "mp-1196382",
"created_at": "2022-09-04T14:41:32.488995Z",
"structure_string": "Ni1 H44 C12 N8 Cl2 O10\n1.0\n9.700243 0.000000 0.000000\n-4.748358 -8.824605 0.000000\n-2.128133 0.542874 -10.206133\nNi H C N Cl O\n1 44 12 8 2 10\ndirect\n0.500000 0.000000 0.500000 Ni\n0.460279 0.211845 0.624930 H\n0.539721 0.788155 0.375070 H\n0.627095 0.225909 0.703773 H\n0.372905 0.774091 0.296227 H\n0.666199 0.280102 0.366996 H\n0.333801 0.719898 0.633004 H\n0.710669 0.153467 0.346821 H\n0.289331 0.846533 0.653179 H\n0.083922 0.861050 0.395672 H\n0.916078 0.138950 0.604328 H\n0.294916 0.006461 0.330891 H\n0.705084 0.993539 0.669109 H\n0.866955 0.438618 0.833311 H\n0.133045 0.561382 0.166689 H\n0.830119 0.302955 0.922444 H\n0.169881 0.697045 0.077556 H\n0.317670 0.355833 0.968948 H\n0.682330 0.644167 0.031052 H\n0.060778 0.269070 0.185546 H\n0.939222 0.730930 0.814454 H\n0.670951 0.567525 0.481562 H\n0.329049 0.432475 0.518438 H\n0.522587 0.489409 0.333983 H\n0.477413 0.510591 0.666017 H\n0.510953 0.653526 0.164682 H\n0.489047 0.346474 0.835318 H\n0.677991 0.836639 0.161910 H\n0.322009 0.163361 0.838090 H\n0.849658 0.827314 0.505406 H\n0.150342 0.172686 0.494594 H\n0.880974 0.943319 0.368842 H\n0.119026 0.056681 0.631158 H\n0.797049 0.491488 0.143322 H\n0.202951 0.508512 0.856678 H\n0.592142 0.418617 0.152557 H\n0.407858 0.581383 0.847443 H\n0.023625 0.927009 0.081458 H\n0.976375 0.072991 0.918542 H\n0.969222 0.864777 0.119825 H\n0.030778 0.135223 0.880175 H\n0.930592 0.600949 0.492869 H\n0.069408 0.399051 0.507131 H\n0.001350 0.599771 0.348166 H\n0.998650 0.400229 0.651834 H\n0.649037 0.569114 0.374170 C\n0.350963 0.430886 0.625830 C\n0.643356 0.720264 0.192766 C\n0.356644 0.279736 0.807234 C\n0.851045 0.827703 0.398973 C\n0.148955 0.172297 0.601027 C\n0.714022 0.516160 0.182567 C\n0.285978 0.483840 0.817433 C\n0.289035 0.145441 0.175300 C\n0.710965 0.854559 0.824700 C\n0.920485 0.627678 0.387321 C\n0.079515 0.372322 0.612679 C\n0.682754 0.723137 0.336214 N\n0.317246 0.276863 0.663786 N\n0.752089 0.521104 0.326055 N\n0.247911 0.478896 0.673945 N\n0.724798 0.658474 0.129851 N\n0.275202 0.341526 0.870149 N\n0.961875 0.784176 0.364815 N\n0.038125 0.215824 0.635185 N\n0.943119 0.296027 0.186187 Cl\n0.056881 0.703973 0.813813 Cl\n0.548072 0.187691 0.621206 O\n0.451928 0.812309 0.378794 O\n0.619691 0.169770 0.348075 O\n0.380309 0.830230 0.651925 O\n0.290862 0.991716 0.423240 O\n0.709138 0.008284 0.576760 O\n0.778712 0.348643 0.858866 O\n0.221288 0.651357 0.141134 O\n0.255387 0.240605 0.178297 O\n0.744613 0.759395 0.821703 O\n",
"nsites": 77,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Ni-O",
"density": 1.1216408606129868,
"density_atomic": 0.08813565021872967,
"volume": 873.65328115134,
"volume_molar": 6.83280913575224,
"formula_full": "Ni1 H44 C12 N8 Cl2 O10",
"formula_reduced": "NiH44C12N8(ClO5)2",
"formula_anonymous": "AB2C8D10E12F44",
"energy": -418.06410749,
"energy_per_atom": -5.429403993376623,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.65310749,
"band_gap": 1.7314,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.989000Z",
"spacegroup": 2
},
{
"id": "mp-1236169",
"created_at": "2022-09-04T14:47:58.207094Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.156986 3.197605 -1.972043\n4.320978 -3.402122 -1.957759\n0.054000 0.013561 -8.314844\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.591300 0.400361 0.526275 K\n0.134910 0.858271 0.496616 Li\n0.004193 0.485039 0.975022 Ni\n0.501954 0.003801 0.000466 Ni\n0.668697 0.690480 0.806703 H\n0.296234 0.338409 0.205226 H\n0.470828 0.491244 0.014679 H\n0.903910 0.942189 0.257122 Se\n0.111944 0.034383 0.748514 Se\n0.787848 0.837959 0.476313 O\n0.190712 0.167020 0.523893 O\n0.234793 0.849902 0.231391 O\n0.807241 0.256195 0.205324 O\n0.777826 0.159036 0.802820 O\n0.153064 0.709159 0.738945 O\n0.633620 0.657423 0.935187 O\n0.338624 0.362764 0.076619 O\n0.806854 0.810714 0.146759 O\n0.218925 0.198175 0.863127 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Li",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-Ni-O-Se",
"density": 3.4702411455975417,
"density_atomic": 0.08197706643507364,
"volume": 231.77213855350777,
"volume_molar": 7.346128645344456,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -106.50258944,
"energy_per_atom": -5.605399444210526,
"energy_above_hull": null,
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"energy_uncorrected": -94.55058944,
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"updated_at": "2021-11-28T01:38:29.110000Z",
"spacegroup": 1
},
{
"id": "mp-776529",
"created_at": "2022-09-04T14:42:11.724931Z",
"structure_string": "Na1 Li1 Mn2 Fe4 P6 O24\n1.0\n6.471927 0.000000 0.000000\n-2.434898 8.336199 0.000000\n-2.515668 -1.167760 8.303817\nNa Li Mn Fe P O\n1 1 2 4 6 24\ndirect\n0.001447 0.498318 0.500899 Na\n0.753502 0.010831 0.990147 Li\n0.252780 0.269876 0.729899 Mn\n0.745897 0.723115 0.277271 Mn\n0.364846 0.934504 0.621729 Fe\n0.871884 0.629986 0.932988 Fe\n0.135939 0.376080 0.067604 Fe\n0.627306 0.065603 0.371767 Fe\n0.374983 0.656583 0.869306 P\n0.870088 0.866089 0.651477 P\n0.248604 0.712879 0.285365 P\n0.750999 0.286585 0.715247 P\n0.120655 0.132608 0.345521 P\n0.633656 0.347146 0.131168 P\n0.103256 0.995040 0.665782 O\n0.186930 0.609834 0.954967 O\n0.405141 0.829928 0.819887 O\n0.607049 0.669142 0.997933 O\n0.679311 0.950393 0.594720 O\n0.875259 0.822525 0.822403 O\n0.310009 0.525421 0.727241 O\n0.236828 0.741787 0.458707 O\n0.030437 0.736999 0.169053 O\n0.467097 0.830053 0.264257 O\n0.827460 0.721119 0.529478 O\n0.746097 0.461813 0.743086 O\n0.257177 0.537826 0.258623 O\n0.168144 0.274571 0.472385 O\n0.535063 0.167292 0.740357 O\n0.966008 0.257440 0.833724 O\n0.760181 0.256758 0.541843 O\n0.693670 0.473118 0.276626 O\n0.093979 0.178176 0.171953 O\n0.315827 0.051540 0.397780 O\n0.398696 0.336052 0.007618 O\n0.625603 0.175901 0.178630 O\n0.817760 0.398826 0.042826 O\n0.890433 0.998924 0.329060 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-Na-O-P",
"density": 3.458265123577937,
"density_atomic": 0.08482114750627472,
"volume": 448.0014845023043,
"volume_molar": 7.099810527267988,
"formula_full": "Na1 Li1 Mn2 Fe4 P6 O24",
"formula_reduced": "NaLiMn2Fe4(PO4)6",
"formula_anonymous": "ABC2D4E6F24",
"energy": -298.54266735,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.223000Z",
"spacegroup": 1
},
{
"id": "mp-1391247",
"created_at": "2022-09-04T14:47:59.653756Z",
"structure_string": "Li1 Mn1 V1 P2 H2 O10\n1.0\n5.223928 0.000000 0.000000\n-0.941923 5.261605 0.000000\n-1.726507 -2.960614 6.503697\nLi Mn V P H O\n1 1 1 2 2 10\ndirect\n0.774578 0.408511 0.152279 Li\n0.000626 0.005097 0.996516 Mn\n0.998072 0.997445 0.504622 V\n0.319167 0.641991 0.231405 P\n0.673640 0.357276 0.773438 P\n0.644045 0.938946 0.342771 H\n0.353317 0.036605 0.662231 H\n0.142450 0.975724 0.718533 O\n0.283203 0.810709 0.380763 O\n0.722294 0.658230 0.646685 O\n0.633427 0.746897 0.071394 O\n0.105434 0.652421 0.135396 O\n0.868598 0.345195 0.886083 O\n0.362782 0.243474 0.930878 O\n0.291963 0.342106 0.346465 O\n0.726763 0.195604 0.618486 O\n0.848595 0.045604 0.277526 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P-V",
"density": 3.1283621399873107,
"density_atomic": 0.09509839723801856,
"volume": 178.76221359915536,
"volume_molar": 6.332536546254706,
"formula_full": "Li1 Mn1 V1 P2 H2 O10",
"formula_reduced": "LiMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -58.66128462,
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"energy_uncorrected": -50.28528462,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.819000Z",
"spacegroup": 1
},
{
"id": "mp-1233291",
"created_at": "2022-09-04T14:48:05.829225Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.704169 -0.047202 -0.021954\n4.361691 -7.599610 -0.001020\n4.352430 -2.551570 -7.151810\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.745823 0.751863 0.752293 Mg\n0.111196 0.628999 0.629155 Ti\n0.383215 0.871650 0.872021 Ti\n0.937253 0.355119 0.352909 Ti\n0.977861 0.008190 0.004699 Fe\n0.504723 0.498669 0.500255 Fe\n0.569978 0.142575 0.143920 Co\n0.252330 0.245900 0.538261 P\n0.251904 0.963184 0.245881 P\n0.254594 0.537369 0.961339 P\n0.749975 0.453588 0.050278 P\n0.753265 0.048972 0.745915 P\n0.751338 0.747097 0.453111 P\n0.072787 0.117248 0.320321 O\n0.074985 0.488118 0.114966 O\n0.073068 0.321344 0.487968 O\n0.212142 0.096761 0.740101 O\n0.430147 0.170884 0.398206 O\n0.270793 0.404840 0.558163 O\n0.209718 0.949904 0.097752 O\n0.272265 0.765787 0.405531 O\n0.575156 0.622084 0.999074 O\n0.275609 0.553711 0.763791 O\n0.773523 0.264371 0.061038 O\n0.577907 -0.001826 0.805664 O\n0.430407 0.001175 0.169130 O\n0.213875 0.740369 0.945550 O\n0.734035 0.442956 0.241026 O\n0.432291 0.397631 0.000875 O\n0.736420 0.240218 0.583463 O\n0.779616 0.057139 0.901618 O\n0.737018 0.583520 0.440918 O\n0.576853 0.804153 0.621541 O\n0.773846 0.904043 0.264795 O\n0.922140 0.680970 0.514825 O\n0.920850 0.515041 0.884552 O\n0.923274 0.883530 0.679093 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.201766776569925,
"density_atomic": 0.07853903803774365,
"volume": 471.10330002028854,
"volume_molar": 7.667703743845103,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -297.0399989,
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"energy_above_hull": null,
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"energy_uncorrected": -274.4019989,
"band_gap": 0.1152999999999999,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.769000Z",
"spacegroup": 146
},
{
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"id": "mp-554710",
"created_at": "2022-09-04T14:40:32.463942Z",
"structure_string": "Ag1 As1 C4 S8 N4 F6\n1.0\n8.723939 0.000000 0.000000\n0.000000 8.723939 0.000000\n0.000000 0.000000 6.665126\nAg As C S N F\n1 1 4 8 4 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 As\n0.899215 0.728677 0.664487 C\n0.100785 0.271323 0.664487 C\n0.728677 0.100785 0.335513 C\n0.271323 0.899215 0.335513 C\n0.362431 0.795432 0.510119 S\n0.968448 0.610209 0.268875 S\n0.204568 0.362431 0.489881 S\n0.637569 0.204568 0.510119 S\n0.389791 0.968448 0.731125 S\n0.795432 0.637569 0.489881 S\n0.031552 0.389791 0.268875 S\n0.610209 0.031552 0.731125 S\n0.964516 0.798014 0.788788 N\n0.035484 0.201986 0.788788 N\n0.201986 0.964516 0.211212 N\n0.798014 0.035484 0.211212 N\n0.500000 0.500000 0.732716 F\n0.500000 0.500000 0.267284 F\n0.322913 0.600632 0.000983 F\n0.600632 0.677087 0.999017 F\n0.677087 0.399368 0.000983 F\n0.399368 0.322913 0.999017 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ag",
"As",
"C",
"S",
"N",
"F"
],
"chemical_system": "Ag-As-C-F-N-S",
"density": 2.1519157007257377,
"density_atomic": 0.04731268961635163,
"volume": 507.2634888147516,
"volume_molar": 12.728383883546334,
"formula_full": "Ag1 As1 C4 S8 N4 F6",
"formula_reduced": "AgAsC4S8(N2F3)2",
"formula_anonymous": "ABC4D4E6F8",
"energy": -140.45977176,
"energy_per_atom": -5.85249049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.21977176,
"band_gap": 2.4217,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.167000Z",
"spacegroup": 81
}
]
}