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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10177",
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"results": [
{
"id": "mp-1101683",
"created_at": "2022-09-04T14:43:43.890649Z",
"structure_string": "Na1 V5 O8\n1.0\n3.001015 0.000000 0.000000\n-1.452137 5.338124 0.000000\n-0.192097 -2.433417 10.330601\nNa V O\n1 5 8\ndirect\n0.507774 0.996523 0.249576 Na\n0.751232 0.471763 0.122635 V\n0.733734 0.466516 0.618440 V\n0.502642 0.996865 0.749954 V\n0.255254 0.524043 0.377612 V\n0.267487 0.525200 0.882829 V\n0.870463 0.707653 0.313868 O\n0.645889 0.320501 0.433475 O\n0.877582 0.737108 0.799654 O\n0.659757 0.301053 0.919186 O\n0.349646 0.675790 0.065751 O\n0.340244 0.688770 0.576471 O\n0.163225 0.295232 0.197316 O\n0.126238 0.256266 0.697789 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
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"density_atomic": 0.08459518092548338,
"volume": 165.4940606171415,
"volume_molar": 7.11877519985999,
"formula_full": "Na1 V5 O8",
"formula_reduced": "NaV5O8",
"formula_anonymous": "AB5C8",
"energy": -119.59702713,
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"updated_at": "2021-11-28T01:36:14.925000Z",
"spacegroup": 1
},
{
"id": "mp-1046728",
"created_at": "2022-09-04T14:43:18.180213Z",
"structure_string": "Mg2 Mn2 F8\n1.0\n3.641414 3.665816 0.000000\n-3.641414 3.665816 0.000000\n0.000000 3.621598 5.158105\nMg Mn F\n2 2 8\ndirect\n0.276548 0.276548 0.468668 Mg\n0.761990 0.761990 0.488182 Mg\n0.508644 0.014019 0.990060 Mn\n0.014019 0.508644 0.990060 Mn\n0.802821 0.802821 0.778803 F\n0.610260 0.610260 0.283532 F\n0.123699 0.123699 0.286444 F\n0.644130 0.132700 0.241412 F\n0.423931 0.423931 0.771866 F\n0.937891 0.331898 0.733237 F\n0.331898 0.937891 0.733237 F\n0.132700 0.644130 0.241412 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"F"
],
"chemical_system": "F-Mg-Mn",
"density": 3.743798645709537,
"density_atomic": 0.08714056105896725,
"volume": 137.7085464469262,
"volume_molar": 6.910835421319895,
"formula_full": "Mg2 Mn2 F8",
"formula_reduced": "MgMnF4",
"formula_anonymous": "ABC4",
"energy": -76.48810313999999,
"energy_per_atom": -6.374008594999999,
"energy_above_hull": null,
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"energy_uncorrected": -69.45610314,
"band_gap": 3.9694,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.826000Z",
"spacegroup": 8
},
{
"id": "mp-555359",
"created_at": "2022-09-04T14:43:42.137324Z",
"structure_string": "K2 Mn2 F6\n1.0\n-2.995135 2.995135 4.288394\n2.995135 -2.995135 4.288394\n2.995135 2.995135 -4.288394\nK Mn F\n2 2 6\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.000000 F\n0.250000 0.250000 0.000000 F\n0.285748 0.785748 0.071497 F\n0.785748 0.714252 0.500000 F\n0.714252 0.214252 0.928503 F\n0.214252 0.285748 0.500000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Mn",
"F"
],
"chemical_system": "F-K-Mn",
"density": 3.259562482738723,
"density_atomic": 0.06498491042431213,
"volume": 153.88187711125633,
"volume_molar": 9.266983243770078,
"formula_full": "K2 Mn2 F6",
"formula_reduced": "KMnF3",
"formula_anonymous": "ABC3",
"energy": -62.22539082,
"energy_per_atom": -6.222539082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -56.11739082,
"band_gap": 2.7802,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.793000Z",
"spacegroup": 140
},
{
"id": "mp-754342",
"created_at": "2022-09-04T14:43:09.626152Z",
"structure_string": "Sc2 Fe2 O6\n1.0\n1.684694 -2.917976 0.000000\n1.684694 2.917976 0.000000\n0.000000 0.000000 11.944255\nSc Fe O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.333333 0.666667 0.581363 O\n0.333333 0.666667 0.918637 O\n0.666667 0.333333 0.418637 O\n0.666667 0.333333 0.081363 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sc",
"density": 4.208115250017525,
"density_atomic": 0.08515461563596476,
"volume": 117.43344650570573,
"volume_molar": 7.072007447892902,
"formula_full": "Sc2 Fe2 O6",
"formula_reduced": "ScFeO3",
"formula_anonymous": "ABC3",
"energy": -86.94239036,
"energy_per_atom": -8.694239036,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -78.30839036,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.808000Z",
"spacegroup": 194
},
{
"id": "mp-778872",
"created_at": "2022-09-04T14:42:45.653936Z",
"structure_string": "Li12 Mn10 Fe2 B12 O36\n1.0\n8.273098 0.000000 0.000000\n-4.131959 -7.170748 0.000000\n-0.037482 0.004411 -12.729913\nLi Mn Fe B O\n12 10 2 12 36\ndirect\n0.716093 0.698596 0.874974 Li\n0.715922 0.698320 0.124892 Li\n0.716090 0.698385 0.375240 Li\n0.716229 0.698553 0.624805 Li\n0.982840 0.284063 0.875000 Li\n0.983342 0.284695 0.624829 Li\n0.983172 0.284794 0.374898 Li\n0.982806 0.283655 0.125161 Li\n0.301670 0.017591 0.625179 Li\n0.301874 0.017145 0.374881 Li\n0.301212 0.017331 0.875032 Li\n0.301384 0.016798 0.125177 Li\n0.628901 0.988184 0.999980 Mn\n0.627846 0.987968 0.500089 Mn\n0.628802 0.988109 0.750037 Mn\n0.627826 0.988038 0.250181 Mn\n0.359549 0.371114 0.000042 Mn\n0.359193 0.371078 0.748664 Mn\n0.359853 0.371882 0.251341 Mn\n0.012049 0.639585 0.498804 Mn\n0.012145 0.641030 0.001220 Mn\n0.011707 0.640469 0.750047 Mn\n0.359424 0.366530 0.499798 Fe\n0.008031 0.640063 0.248994 Fe\n0.999953 0.000102 0.000125 B\n0.999880 0.999822 0.749966 B\n0.000096 0.002512 0.499929 B\n0.001816 0.999493 0.250084 B\n0.667615 0.334337 0.126269 B\n0.666733 0.333454 0.875036 B\n0.665931 0.333268 0.623825 B\n0.666580 0.334313 0.375070 B\n0.333187 0.666547 0.875014 B\n0.333491 0.665554 0.624153 B\n0.331933 0.665335 0.374810 B\n0.332060 0.666220 0.125806 B\n0.884711 0.806386 0.749990 O\n0.884732 0.806688 0.000227 O\n0.888541 0.809140 0.499966 O\n0.888365 0.805384 0.250858 O\n0.861497 0.442212 0.127869 O\n0.860189 0.440804 0.875485 O\n0.859333 0.441013 0.624451 O\n0.859759 0.442365 0.372650 O\n0.921616 0.115353 0.000095 O\n0.920078 0.115824 0.499919 O\n0.920479 0.111792 0.250099 O\n0.921609 0.115114 0.749924 O\n0.559933 0.419959 0.125556 O\n0.558357 0.419587 0.377655 O\n0.559228 0.419454 0.874657 O\n0.557999 0.418927 0.622566 O\n0.582127 0.141131 0.124961 O\n0.580690 0.140068 0.874995 O\n0.581414 0.141013 0.374778 O\n0.580353 0.139994 0.624992 O\n0.526812 0.777887 0.874984 O\n0.525756 0.777927 0.375200 O\n0.527089 0.777871 0.624686 O\n0.525798 0.777990 0.125107 O\n0.193433 0.078292 0.000058 O\n0.193365 0.078073 0.749843 O\n0.194633 0.084035 0.499872 O\n0.195216 0.079332 0.250018 O\n0.221846 0.748923 0.875231 O\n0.221812 0.747845 0.624813 O\n0.219623 0.746960 0.373269 O\n0.219809 0.747445 0.126466 O\n0.252426 0.472313 0.623308 O\n0.251136 0.473051 0.874802 O\n0.252022 0.472159 0.375953 O\n0.250975 0.472760 0.125341 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1884591249308127,
"density_atomic": 0.09533984281149914,
"volume": 755.1931897176983,
"volume_molar": 6.316499568713004,
"formula_full": "Li12 Mn10 Fe2 B12 O36",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -568.46241489,
"energy_per_atom": -7.895311317916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -522.53841489,
"band_gap": 2.3787,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.887000Z",
"spacegroup": 1
},
{
"id": "mp-758514",
"created_at": "2022-09-04T14:42:29.201248Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n8.527769 0.000000 0.000000\n-3.092613 8.678684 0.000000\n-2.659450 -4.267188 8.686308\nLi Fe P O\n6 6 8 32\ndirect\n0.948153 0.527399 0.199314 Li\n0.638334 0.613023 0.150544 Li\n0.716267 0.663884 0.743508 Li\n0.283733 0.336116 0.256492 Li\n0.361666 0.386977 0.849456 Li\n0.051847 0.472601 0.800686 Li\n0.232847 0.948400 0.455112 Fe\n0.138565 0.886722 0.822488 Fe\n0.554167 0.962362 0.757223 Fe\n0.445833 0.037638 0.242777 Fe\n0.861435 0.113278 0.177512 Fe\n0.767153 0.051600 0.544888 Fe\n0.407504 0.727550 0.390705 P\n0.988872 0.813403 0.083701 P\n0.458335 0.776833 0.959152 P\n0.916737 0.750243 0.510905 P\n0.083263 0.249757 0.489095 P\n0.541665 0.223167 0.040848 P\n0.011128 0.186597 0.916299 P\n0.592496 0.272450 0.609295 P\n0.195555 0.926215 0.212099 O\n0.565147 0.945277 0.119377 O\n0.133920 0.859345 0.587580 O\n0.520434 0.897291 0.374328 O\n0.213573 0.715596 0.349654 O\n0.879443 0.900868 0.148279 O\n0.495122 0.779671 0.566846 O\n0.258265 0.750705 0.885528 O\n0.838706 0.880325 0.515029 O\n0.566532 0.815416 0.859755 O\n0.417934 0.571236 0.296848 O\n0.918340 0.631734 0.062426 O\n0.843638 0.619379 0.346774 O\n0.106215 0.308437 0.362580 O\n0.982775 0.827682 0.932350 O\n0.540873 0.374514 0.013591 O\n0.459127 0.625486 0.986409 O\n0.017225 0.172318 0.067650 O\n0.893785 0.691563 0.637420 O\n0.156362 0.380621 0.653226 O\n0.081660 0.368266 0.937574 O\n0.582066 0.428764 0.703152 O\n0.433468 0.184584 0.140245 O\n0.161294 0.119675 0.484971 O\n0.741735 0.249295 0.114472 O\n0.504878 0.220329 0.433154 O\n0.120557 0.099132 0.851721 O\n0.786427 0.284404 0.650346 O\n0.479566 0.102709 0.625672 O\n0.866080 0.140655 0.412420 O\n0.434853 0.054723 0.880623 O\n0.804445 0.073785 0.787901 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9355467576105285,
"density_atomic": 0.08088701631418323,
"volume": 642.872025320113,
"volume_molar": 7.445126590661549,
"formula_full": "Li6 Fe6 P8 O32",
"formula_reduced": "Li3Fe3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -387.46184252,
"energy_per_atom": -7.4511892792307695,
"energy_above_hull": null,
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"band_gap": 1.3678,
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"updated_at": "2021-11-28T01:35:49.227000Z",
"spacegroup": 2
},
{
"id": "mp-755782",
"created_at": "2022-09-04T14:43:01.931289Z",
"structure_string": "Na2 Co4 O6\n1.0\n2.966846 -5.127245 0.000000\n2.966846 5.127245 0.000000\n0.000000 0.000000 5.161134\nNa Co O\n2 4 6\ndirect\n0.326959 0.326959 0.995271 Na\n0.673041 0.673041 0.495271 Na\n0.994402 0.329215 0.507884 Co\n0.670785 0.005598 0.007884 Co\n0.329215 0.994402 0.507884 Co\n0.005598 0.670785 0.007884 Co\n0.663321 0.050629 0.389989 O\n0.949371 0.336679 0.889989 O\n0.281310 0.281310 0.469882 O\n0.718690 0.718690 0.969882 O\n0.050629 0.663321 0.389989 O\n0.336679 0.949371 0.889989 O\n",
"nsites": 12,
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"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 3.994403212251646,
"density_atomic": 0.07642352073755662,
"volume": 157.0197222555185,
"volume_molar": 7.87995724599031,
"formula_full": "Na2 Co4 O6",
"formula_reduced": "NaCo2O3",
"formula_anonymous": "AB2C3",
"energy": -76.95631617000001,
"energy_per_atom": -6.413026347500001,
"energy_above_hull": null,
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"energy_uncorrected": -66.28231617,
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"updated_at": "2021-11-28T01:36:02.542000Z",
"spacegroup": 36
},
{
"id": "mp-772234",
"created_at": "2022-09-04T14:46:12.470145Z",
"structure_string": "Na4 Li8 Mn4 P4 C4 O28\n1.0\n6.702044 0.000000 0.000000\n-0.079417 8.685289 0.000000\n-0.023530 -0.238941 10.062657\nNa Li Mn P C O\n4 8 4 4 4 28\ndirect\n0.259134 0.083907 0.122222 Na\n0.999300 0.252059 0.376699 Na\n0.998812 0.251676 0.873483 Na\n0.499508 0.748659 0.624559 Na\n0.253033 0.081337 0.623764 Li\n0.478100 0.268634 0.387630 Li\n0.481005 0.268567 0.881836 Li\n0.520240 0.733734 0.117645 Li\n0.978497 0.732679 0.114886 Li\n0.984662 0.736270 0.616312 Li\n0.745601 0.914362 0.374109 Li\n0.748760 0.912874 0.875300 Li\n0.746178 0.357666 0.112922 Mn\n0.744768 0.357325 0.611689 Mn\n0.245881 0.646491 0.386888 Mn\n0.248536 0.644353 0.889846 Mn\n0.254549 0.414627 0.148703 P\n0.248786 0.404749 0.647840 P\n0.744860 0.596918 0.351337 P\n0.749854 0.594084 0.854255 P\n0.748452 0.041161 0.132883 C\n0.756136 0.045226 0.635040 C\n0.258264 0.955107 0.370184 C\n0.256779 0.948183 0.860490 C\n0.277398 0.101151 0.352323 O\n0.274869 0.095301 0.844507 O\n0.751562 0.087990 0.011170 O\n0.750417 0.088622 0.512401 O\n0.743985 0.141266 0.231141 O\n0.737833 0.146177 0.731857 O\n0.063122 0.323343 0.106946 O\n0.432034 0.321976 0.089581 O\n0.062670 0.303410 0.612179 O\n0.429356 0.313754 0.590777 O\n0.270391 0.420556 0.303624 O\n0.734282 0.429374 0.402948 O\n0.269859 0.419887 0.802616 O\n0.733672 0.427262 0.905586 O\n0.253307 0.584186 0.100930 O\n0.752069 0.585689 0.195535 O\n0.233573 0.570020 0.593264 O\n0.765286 0.581880 0.699380 O\n0.563940 0.696463 0.394483 O\n0.930238 0.687683 0.404985 O\n0.568290 0.695603 0.895711 O\n0.933397 0.683882 0.911956 O\n0.244810 0.859832 0.268298 O\n0.241801 0.856553 0.756435 O\n0.251131 0.902184 0.490228 O\n0.252744 0.889031 0.977678 O\n0.749402 0.894983 0.158790 O\n0.778868 0.901289 0.664143 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.798546728319229,
"density_atomic": 0.08877672617801093,
"volume": 585.7391034642575,
"volume_molar": 6.783467941726851,
"formula_full": "Na4 Li8 Mn4 P4 C4 O28",
"formula_reduced": "NaLi2MnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -378.56618428,
"energy_per_atom": -7.280118928461539,
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"updated_at": "2021-11-28T01:37:24.282000Z",
"spacegroup": 1
},
{
"id": "mp-764248",
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{
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"volume": 249.62638627096902,
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"formula_full": "Li2 Cr4 S8",
"formula_reduced": "Li(CrS2)2",
"formula_anonymous": "AB2C4",
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{
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"structure_string": "Fe2 O6\n1.0\n1.428492 7.734757 0.000000\n-1.428492 7.734757 0.000000\n0.000000 2.148451 5.563319\nFe O\n2 6\ndirect\n0.187499 0.187499 0.718297 Fe\n0.812501 0.812501 0.281703 Fe\n0.678740 0.678740 0.923331 O\n0.325205 0.325205 0.485045 O\n0.321260 0.321260 0.076669 O\n0.981652 0.981652 0.110577 O\n0.018348 0.018348 0.889423 O\n0.674795 0.674795 0.514955 O\n",
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{
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"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n8.678959 0.000000 0.000000\n-4.186471 7.652956 0.000000\n-4.338339 -2.593378 7.180045\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.401441 0.738459 0.110312 Li\n0.973670 0.039009 0.650177 Li\n0.055180 0.890721 0.262085 Li\n0.892119 0.621786 0.640072 Li\n0.130697 0.362248 0.380695 Li\n0.785986 0.347692 0.962583 Li\n0.712176 0.153813 0.350628 Mn\n0.288610 0.356848 0.146750 V\n0.283046 0.852843 0.643828 V\n0.705444 0.642913 0.847337 V\n0.516053 0.752866 0.471098 P\n0.793704 0.530941 0.249197 P\n0.791526 0.047307 0.048235 P\n0.210716 0.472132 0.751769 P\n0.197612 0.949139 0.952613 P\n0.486714 0.247893 0.524753 P\n0.357605 0.598466 0.277112 O\n0.675245 0.713422 0.619790 O\n0.599704 0.481658 0.247299 O\n0.845168 0.381571 0.283426 O\n0.659201 0.934470 0.453006 O\n0.971736 0.241711 0.075084 O\n0.771072 0.548448 0.064270 O\n0.183885 0.113609 0.991264 O\n0.406845 0.972255 0.102904 O\n0.984265 0.724935 0.401072 O\n0.157008 0.927424 0.754935 O\n0.641779 0.261776 0.477253 O\n0.373527 0.757296 0.522219 O\n0.810969 0.060722 0.236996 O\n0.026912 0.274616 0.609092 O\n0.579977 0.011142 0.885166 O\n0.825724 0.892816 0.023469 O\n0.264170 0.479927 0.948899 O\n0.015478 0.764094 0.934768 O\n0.338240 0.054151 0.518483 O\n0.152912 0.616291 0.706281 O\n0.401001 0.524686 0.740067 O\n0.332843 0.294834 0.380581 O\n0.640128 0.394070 0.723434 O\n",
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}